
     RDKit          2D

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  2  1  2  0
  3  6  1  0
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  5  1  1  0
  6  5  2  0
  7  9  1  0
  8  1  1  0
  9 19  1  0
 10  3  1  0
 11  7  1  0
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 13 14  1  0
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 15 11  1  0
 16  8  1  0
 17  8  1  0
 18 16  1  0
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 24  4  1  0
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 27 26  1  0
 28 25  1  0
  3  4  2  0
  9 18  1  0
 10 13  2  0
 22 23  2  0
M  END
> <activity_id>
15456529

> <molregno>
97

> <standard_relation>
=

> <pubmed_id>
22855735

> <chembl_id>
CHEMBL2

> <full_mwt>
383.41

> <full_molformula>
C19H21N5O4

> <canonical_smiles>
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC

> <curated_values>
4.32

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   -2.7958   -2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  6  1  0
  4  2  1  0
  5  1  1  0
  6  5  2  0
  7  9  1  0
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 10  3  1  0
 11  7  1  0
 12  6  1  0
 13 14  1  0
 14 12  2  0
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 16  8  1  0
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 21 11  2  0
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 24  4  1  0
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 26 14  1  0
 27 26  1  0
 28 25  1  0
  3  4  2  0
  9 18  1  0
 10 13  2  0
 22 23  2  0
M  END
> <activity_id>
15456529

> <molregno>
97

> <standard_relation>
=

> <pubmed_id>
22855735

> <chembl_id>
CHEMBL2

> <full_mwt>
383.41

> <full_molformula>
C19H21N5O4

> <canonical_smiles>
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC

> <curated_values>
4.32

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -2.7958   -2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  6  1  0
  4  2  1  0
  5  1  1  0
  6  5  2  0
  7  9  1  0
  8  1  1  0
  9 19  1  0
 10  3  1  0
 11  7  1  0
 12  6  1  0
 13 14  1  0
 14 12  2  0
 15 11  1  0
 16  8  1  0
 17  8  1  0
 18 16  1  0
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 26 14  1  0
 27 26  1  0
 28 25  1  0
  3  4  2  0
  9 18  1  0
 10 13  2  0
 22 23  2  0
M  END
> <activity_id>
18947687

> <molregno>
97

> <standard_relation>
=

> <pubmed_id>
30408747

> <chembl_id>
CHEMBL2

> <full_mwt>
383.41

> <full_molformula>
C19H21N5O4

> <canonical_smiles>
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC

> <curated_values>
27.62

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0
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  5  1  1  0
  6  5  2  0
  7  9  1  0
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 10  3  1  0
 11  7  1  0
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 16  8  1  0
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 28 25  1  0
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  9 18  1  0
 10 13  2  0
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M  END
> <activity_id>
19142627

> <molregno>
97

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL2

> <full_mwt>
383.41

> <full_molformula>
C19H21N5O4

> <canonical_smiles>
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC

> <curated_values>
26.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 19 19  0  0  1  0  0  0  0  0999 V2000
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  1 12  1  0
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  4 15  1  0
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 11 14  1  0
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 13 15  1  0
 16 18  1  0
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M  END
> <activity_id>
7927644

> <molregno>
789

> <standard_relation>
=

> <pubmed_id>
21669526

> <chembl_id>
CHEMBL13

> <full_mwt>
267.37

> <full_molformula>
C15H25NO3

> <canonical_smiles>
COCCc1ccc(OCC(O)CNC(C)C)cc1

> <curated_values>
15.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 19 19  0  0  1  0  0  0  0  0999 V2000
   -1.6688   -6.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6180   -7.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 17  1  0
  4 15  1  0
  4 16  1  0
  5  7  2  0
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  6  9  2  0
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M  END
> <activity_id>
16447268

> <molregno>
789

> <standard_relation>
=

> <pubmed_id>
26741854

> <chembl_id>
CHEMBL13

> <full_mwt>
267.37

> <full_molformula>
C15H25NO3

> <canonical_smiles>
COCCc1ccc(OCC(O)CNC(C)C)cc1

> <curated_values>
24.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
18534223

> <molregno>
789

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL13

> <full_mwt>
267.37

> <full_molformula>
C15H25NO3

> <canonical_smiles>
COCCc1ccc(OCC(O)CNC(C)C)cc1

> <curated_values>
55.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
18534223

> <molregno>
789

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL13

> <full_mwt>
267.37

> <full_molformula>
C15H25NO3

> <canonical_smiles>
COCCc1ccc(OCC(O)CNC(C)C)cc1

> <curated_values>
55.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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M  END
> <activity_id>
16465564

> <molregno>
1219

> <standard_relation>
=

> <pubmed_id>
26709102

> <chembl_id>
CHEMBL6966

> <full_mwt>
454.61

> <full_molformula>
C27H38N2O4

> <canonical_smiles>
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC

> <curated_values>
39.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18534221

> <molregno>
1219

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL6966

> <full_mwt>
454.61

> <full_molformula>
C27H38N2O4

> <canonical_smiles>
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    4.3167    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  3  3  0
  5  2  2  0
  6  5  1  0
  7 11  2  0
  8 12  1  0
  9 13  2  0
 10  2  1  0
 11 15  1  0
 12 10  2  0
 13 17  1  0
 14  1  1  0
 15 21  1  0
 16 26  1  0
 17 15  2  0
 18  6  1  0
 19 16  1  0
 20  7  1  0
 21 19  1  0
 22  1  1  0
 23  8  1  0
 24  9  1  0
 25 22  1  0
 26 25  1  0
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 28 14  1  0
 29 14  1  0
 30 18  1  0
 31 20  1  0
 32 23  1  0
 33 24  1  0
  6  8  2  0
  7  9  1  0
M  END
> <activity_id>
18534221

> <molregno>
1219

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL6966

> <full_mwt>
454.61

> <full_molformula>
C27H38N2O4

> <canonical_smiles>
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC

> <curated_values>
14.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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    8.2917   -5.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3 12  2  0
  4  3  1  0
  5  1  1  0
  6  7  2  0
  7 19  1  0
  8  2  1  0
  9  1  2  0
 10  1  2  0
 11  3  1  0
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 13  8  1  0
 14  4  2  0
 15  6  1  0
 16  5  2  0
 17  5  1  0
 18 21  1  0
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 20  4  1  0
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 23 17  2  0
 24 11  1  0
 25 13  2  0
 26  8  2  0
 27 28  2  0
 28 26  1  0
 23 19  1  0
 25 27  1  0
 11 18  2  0
M  END
> <activity_id>
13948438

> <molregno>
1223

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL421

> <full_mwt>
398.4

> <full_molformula>
C18H14N4O5S

> <canonical_smiles>
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    4.3000   -4.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0
 11  5  1  0
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 17  3  1  0
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 19 17  1  0
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M  END
> <activity_id>
7927643

> <molregno>
1279

> <standard_relation>
=

> <pubmed_id>
21669526

> <chembl_id>
CHEMBL24

> <full_mwt>
266.34

> <full_molformula>
C14H22N2O3

> <canonical_smiles>
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1

> <curated_values>
0.25

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.3792   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3000   -4.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0
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 18 17  1  0
 19 17  1  0
  8 13  2  0
M  END
> <activity_id>
16447269

> <molregno>
1279

> <standard_relation>
<

> <pubmed_id>
26741854

> <chembl_id>
CHEMBL24

> <full_mwt>
266.34

> <full_molformula>
C14H22N2O3

> <canonical_smiles>
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1

> <curated_values>
0.23

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    4.3000   -4.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4542   -3.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  3  9  1  0
  4  1  1  0
  5  8  1  0
  6  1  1  0
  7 11  1  0
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  9  7  1  0
 10  4  1  0
 11  5  1  0
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 14 10  2  0
 15 10  1  0
 16  7  1  0
 17  3  1  0
 18 17  1  0
 19 17  1  0
  8 13  2  0
M  END
> <activity_id>
18534222

> <molregno>
1279

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL24

> <full_mwt>
266.34

> <full_molformula>
C14H22N2O3

> <canonical_smiles>
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    4.3000   -4.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0
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 10  4  1  0
 11  5  1  0
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 17  3  1  0
 18 17  1  0
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M  END
> <activity_id>
18534222

> <molregno>
1279

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL24

> <full_mwt>
266.34

> <full_molformula>
C14H22N2O3

> <canonical_smiles>
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1

> <curated_values>
1.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    6.1542   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917   -3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  3  9  1  0
  4  1  1  0
  5  8  1  0
  6  1  1  0
  7 11  1  0
  8 12  1  0
  9  7  1  0
 10  4  1  0
 11  5  1  0
 12 15  2  0
 13 14  1  0
 14 10  2  0
 15 10  1  0
 16  7  1  0
 17  3  1  0
 18 17  1  0
 19 17  1  0
  8 13  2  0
M  END
> <activity_id>
18947686

> <molregno>
1279

> <standard_relation>
=

> <pubmed_id>
30408747

> <chembl_id>
CHEMBL24

> <full_mwt>
266.34

> <full_molformula>
C14H22N2O3

> <canonical_smiles>
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1

> <curated_values>
0.15

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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  3  2  1  0
  4  8  1  0
  5  1  2  0
  6  7  1  0
  7  3  1  0
  8  6  1  0
  9  6  1  0
 10  4  1  0
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 13  1  1  0
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M  END
> <activity_id>
13948440

> <molregno>
1370

> <standard_relation>
>

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL27

> <full_mwt>
259.35

> <full_molformula>
C16H21NO2

> <canonical_smiles>
CC(C)NCC(O)COc1cccc2ccccc12

> <curated_values>
8.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 10  4  1  0
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 16 10  1  0
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 19 15  2  0
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 18 19  1  0
M  END
> <activity_id>
13948440

> <molregno>
1370

> <standard_relation>
>

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL27

> <full_mwt>
259.35

> <full_molformula>
C16H21NO2

> <canonical_smiles>
CC(C)NCC(O)COc1cccc2ccccc12

> <curated_values>
8.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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   -0.3333   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  8  1  0
  5  1  2  0
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  7  3  1  0
  8  6  1  0
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 10  4  1  0
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 12  2  2  0
 13  1  1  0
 14  5  1  0
 15  5  1  0
 16 10  1  0
 17 10  1  0
 18 13  2  0
 19 15  2  0
 11 12  1  0
 18 19  1  0
M  END
> <activity_id>
18947688

> <molregno>
1370

> <standard_relation>
=

> <pubmed_id>
30408747

> <chembl_id>
CHEMBL27

> <full_mwt>
259.35

> <full_molformula>
C16H21NO2

> <canonical_smiles>
CC(C)NCC(O)COc1cccc2ccccc12

> <curated_values>
37.74

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    3.7917   -0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  5  1  0
  5  3  1  0
  6  2  1  0
  7  1  1  0
  8  5  2  0
  9  3  2  0
 10  2  1  0
 11  6  1  0
 12 14  2  0
 13 10  2  0
 14  9  1  0
 15 21  1  0
 16 13  1  0
 17 12  1  0
 18  7  1  0
 19 13  1  0
 20 24  1  0
 21 20  1  0
 22 15  1  0
 23 15  1  0
 24 18  1  0
 25 19  1  0
 26 18  1  0
 27 22  1  0
 28 23  1  0
  6  4  2  0
  8 12  1  0
 11 16  2  0
M  END
> <activity_id>
12062872

> <molregno>
2355

> <standard_relation>
=

> <pubmed_id>
21531054

> <chembl_id>
CHEMBL7568

> <full_mwt>
399.97

> <full_molformula>
C23H30ClN3O

> <canonical_smiles>
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12

> <curated_values>
2.89

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0
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  4  5  1  0
  5  3  1  0
  6  2  1  0
  7  1  1  0
  8  5  2  0
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 10  2  1  0
 11  6  1  0
 12 14  2  0
 13 10  2  0
 14  9  1  0
 15 21  1  0
 16 13  1  0
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 18  7  1  0
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 20 24  1  0
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 27 22  1  0
 28 23  1  0
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  8 12  1  0
 11 16  2  0
M  END
> <activity_id>
12062872

> <molregno>
2355

> <standard_relation>
=

> <pubmed_id>
21531054

> <chembl_id>
CHEMBL7568

> <full_mwt>
399.97

> <full_molformula>
C23H30ClN3O

> <canonical_smiles>
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12

> <curated_values>
2.89

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
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   -0.9080  -19.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5211  -20.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153  -19.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005  -19.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
  9 11  2  0
  5  6  2  0
 10 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 10  1  0
M  END
> <activity_id>
15075045

> <molregno>
2689

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL7976

> <full_mwt>
208.26

> <full_molformula>
C15H12O

> <canonical_smiles>
O=C(/C=C/c1ccccc1)c1ccccc1

> <curated_values>
3.84

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
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   -5.1943  -20.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0
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  9 10  1  0
  2  3  1  0
  9 11  2  0
  5  6  2  0
 10 12  2  0
  6  1  1  0
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  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 10  1  0
M  END
> <activity_id>
15075045

> <molregno>
2689

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL7976

> <full_mwt>
208.26

> <full_molformula>
C15H12O

> <canonical_smiles>
O=C(/C=C/c1ccccc1)c1ccccc1

> <curated_values>
3.84

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 36 40  0  0  1  0  0  0  0  0999 V2000
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    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 19 26  1  0
 26 16  1  0
 19 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 27  1  0
 33 34  1  0
 13 35  1  0
 35 36  2  0
 36 10  1  0
M  END
> <activity_id>
19142626

> <molregno>
6514

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL75

> <full_mwt>
531.44

> <full_molformula>
C26H28Cl2N4O4

> <canonical_smiles>
CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1

> <curated_values>
4.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.6625   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6000    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
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  7  3  1  0
  8 10  2  0
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 10  6  1  0
 11  7  2  0
 12 16  1  0
 13  8  1  0
 14  4  1  0
 15 19  1  0
 16 15  1  0
 17 12  1  0
 18 12  1  0
 19 14  1  0
 20 14  1  0
 21 17  1  0
 22 18  1  0
  5  8  1  0
  9 11  1  0
M  END
> <activity_id>
13851542

> <molregno>
6579

> <standard_relation>
=

> <pubmed_id>
24139941

> <chembl_id>
CHEMBL76

> <full_mwt>
319.88

> <full_molformula>
C18H26ClN3

> <canonical_smiles>
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.6625   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0
  5  3  2  0
  6  1  2  0
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 10  6  1  0
 11  7  2  0
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 13  8  1  0
 14  4  1  0
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 16 15  1  0
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 18 12  1  0
 19 14  1  0
 20 14  1  0
 21 17  1  0
 22 18  1  0
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M  END
> <activity_id>
13851542

> <molregno>
6579

> <standard_relation>
=

> <pubmed_id>
24139941

> <chembl_id>
CHEMBL76

> <full_mwt>
319.88

> <full_molformula>
C18H26ClN3

> <canonical_smiles>
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12

> <curated_values>
13.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 63 69  0  0  1  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13865890

> <molregno>
8062

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL428647

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

> <curated_values>
24.36

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865894

> <molregno>
8062

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL428647

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

> <curated_values>
2.02

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 11  3  1  0
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 14  1  1  0
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 24 14  1  0
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  9 27  1  1
 28 25  1  0
 29 27  1  0
 30  7  2  0
 31 13  2  0
 32 20  2  0
 33 21  2  0
  3 34  1  1
 35 20  1  0
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 37 19  1  0
 38 28  2  0
 39 29  2  0
  1 40  1  1
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 23 26  1  0
  3  6  1  0
 11 12  1  0
 58 62  1  0
 59 61  2  0
 55 60  1  0
M  END
> <activity_id>
13865902

> <molregno>
8062

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL428647

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

> <curated_values>
44.09

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 55 60  1  0
M  END
> <activity_id>
13865906

> <molregno>
8062

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL428647

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

> <curated_values>
0.13

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 63 69  0  0  1  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13865914

> <molregno>
8062

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL428647

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

> <curated_values>
3.24

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 63 69  0  0  1  0  0  0  0  0999 V2000
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    7.8500   -6.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
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  9  7  1  0
 10  5  2  0
 11  3  1  0
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 13 22  1  0
 14  1  1  0
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 16 24  1  0
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 30  7  2  0
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 33 21  2  0
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 39 29  2  0
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 59 52  1  0
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  4 63  1  6
 16  2  1  0
 23 26  1  0
  3  6  1  0
 11 12  1  0
 58 62  1  0
 59 61  2  0
 55 60  1  0
M  END
> <activity_id>
13865918

> <molregno>
8062

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL428647

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

> <curated_values>
0.46

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 63 69  0  0  1  0  0  0  0  0999 V2000
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  8  4  1  0
  9  7  1  0
 10  5  2  0
 11  3  1  0
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 14  1  1  0
 15 13  1  0
 16 24  1  0
 19 17  1  6
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  2 23  1  1
 24 14  1  0
  2 25  1  6
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 28 25  1  0
 29 27  1  0
 30  7  2  0
 31 13  2  0
 32 20  2  0
 33 21  2  0
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 35 20  1  0
 36 21  1  0
 37 19  1  0
 38 28  2  0
 39 29  2  0
  1 40  1  1
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  6 43  1  0
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 45 10  1  0
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 49 36  1  0
 50 36  2  0
 51 35  2  0
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 57 50  1  0
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 59 52  1  0
 60 54  2  0
 61 56  1  0
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  4 63  1  6
 16  2  1  0
 23 26  1  0
  3  6  1  0
 11 12  1  0
 58 62  1  0
 59 61  2  0
 55 60  1  0
M  END
> <activity_id>
13865926

> <molregno>
8062

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL428647

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

> <curated_values>
29.81

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 63 69  0  0  1  0  0  0  0  0999 V2000
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   -0.0958   -5.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8500   -6.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  3  8  1  0
  4  1  1  0
  5  9  1  0
  6  5  1  0
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  8  4  1  0
  9  7  1  0
 10  5  2  0
 11  3  1  0
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 14  1  1  0
 15 13  1  0
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 19 17  1  6
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 21 18  1  0
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 24 14  1  0
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 28 25  1  0
 29 27  1  0
 30  7  2  0
 31 13  2  0
 32 20  2  0
 33 21  2  0
  3 34  1  1
 35 20  1  0
 36 21  1  0
 37 19  1  0
 38 28  2  0
 39 29  2  0
  1 40  1  1
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  6 43  1  0
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 45 10  1  0
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 51 35  2  0
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 53 37  1  0
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 59 52  1  0
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 62 57  2  0
  4 63  1  6
 16  2  1  0
 23 26  1  0
  3  6  1  0
 11 12  1  0
 58 62  1  0
 59 61  2  0
 55 60  1  0
M  END
> <activity_id>
13865930

> <molregno>
8062

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL428647

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

> <curated_values>
0.09

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  9  7  1  0
 10  5  2  0
 11  3  1  0
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 13 22  1  0
 14  1  1  0
 15 13  1  0
 16 24  1  0
 19 17  1  6
  8 18  1  6
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 20 17  1  0
 21 18  1  0
 12 22  1  6
  2 23  1  1
 24 14  1  0
  2 25  1  6
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 28 25  1  0
 29 27  1  0
 30  7  2  0
 31 13  2  0
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 33 21  2  0
  3 34  1  1
 35 20  1  0
 36 21  1  0
 37 19  1  0
 38 28  2  0
 39 29  2  0
  1 40  1  1
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 45 10  1  0
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 51 35  2  0
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 54 51  1  0
 55 48  2  0
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 57 50  1  0
 58 49  2  0
 59 52  1  0
 60 54  2  0
 61 56  1  0
 62 57  2  0
  4 63  1  6
 16  2  1  0
 23 26  1  0
  3  6  1  0
 11 12  1  0
 58 62  1  0
 59 61  2  0
 55 60  1  0
M  END
> <activity_id>
13865930

> <molregno>
8062

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL428647

> <full_mwt>
853.92

> <full_molformula>
C47H51NO14

> <canonical_smiles>
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

> <curated_values>
0.09

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -2.1936    0.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978    1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  1 10  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  3 11  1  0
  5 12  1  0
  7 13  2  0
  9 16  1  0
  9 10  1  0
 14 15  1  0
 14 16  2  0
 14 20  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 21  2  1  1
 24 21  1  0
 21 25  1  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 25 26  1  0
 25 27  1  1
 22 28  1  0
M  END
> <activity_id>
19142625

> <molregno>
14366

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL428690

> <full_mwt>
401.85

> <full_molformula>
C21H20ClNO5

> <canonical_smiles>
CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 31  0  0  1  0  0  0  0  0999 V2000
    5.0042   -4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -4.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -4.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -4.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417   -3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042   -5.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7125   -5.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -5.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -6.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792   -3.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -5.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -5.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -3.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -4.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -6.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500   -2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167   -6.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -6.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  3  2  0
  5  2  2  0
  6  4  1  0
  7  1  2  0
  8  3  1  0
  9  5  1  0
 10  2  1  0
 11 15  1  0
 12  7  1  0
 13 12  2  0
 10 14  1  1
 15  8  2  0
 16 14  1  0
 17  8  1  0
 18  9  2  0
 19 10  1  0
 20 16  2  0
 21  4  1  0
 22  6  1  0
 23 11  1  0
 24 13  1  0
 25 16  1  0
 26 21  1  0
 27 22  1  0
 28 23  1  0
 29 24  1  0
 13  9  1  0
 19 17  1  0
 11  6  2  0
M  END
> <activity_id>
13842770

> <molregno>
14440

> <standard_relation>
=

> <pubmed_id>
24210503

> <chembl_id>
CHEMBL107

> <full_mwt>
399.44

> <full_molformula>
C22H25NO6

> <canonical_smiles>
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2

> <curated_values>
0.76

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 31  0  0  1  0  0  0  0  0999 V2000
    5.0042   -4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -4.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -4.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -4.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417   -3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042   -5.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7125   -5.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -5.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -6.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6917   -5.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -5.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -3.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -4.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -6.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500   -2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167   -6.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -6.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  3  2  0
  5  2  2  0
  6  4  1  0
  7  1  2  0
  8  3  1  0
  9  5  1  0
 10  2  1  0
 11 15  1  0
 12  7  1  0
 13 12  2  0
 10 14  1  1
 15  8  2  0
 16 14  1  0
 17  8  1  0
 18  9  2  0
 19 10  1  0
 20 16  2  0
 21  4  1  0
 22  6  1  0
 23 11  1  0
 24 13  1  0
 25 16  1  0
 26 21  1  0
 27 22  1  0
 28 23  1  0
 29 24  1  0
 13  9  1  0
 19 17  1  0
 11  6  2  0
M  END
> <activity_id>
13842770

> <molregno>
14440

> <standard_relation>
=

> <pubmed_id>
24210503

> <chembl_id>
CHEMBL107

> <full_mwt>
399.44

> <full_molformula>
C22H25NO6

> <canonical_smiles>
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2

> <curated_values>
0.76

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.3005   -5.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388   -3.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -2.6973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -5.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307   -7.0445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4240   -7.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -6.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -7.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6106   -8.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -9.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4857   -8.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1139   -4.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -2.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8039   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    1.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    1.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    1.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    3.5690    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  3  0
  4  1  2  3
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12  4  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 23  1  0
M  END
> <activity_id>
13428676

> <molregno>
18696

> <standard_relation>
=

> <pubmed_id>
23859118

> <chembl_id>
CHEMBL17289

> <full_mwt>
371.87

> <full_molformula>
C19H22ClN5O

> <canonical_smiles>
N#CN=C(NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  1  0  0  0  0  0999 V2000
    2.1333   -7.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -7.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -7.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -7.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -6.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -8.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -8.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -6.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -6.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -8.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -8.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -9.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -5.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -8.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -7.5292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -6.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -8.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167   -6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5 11  1  0
  6  4  2  0
  7  6  1  0
  8  5  1  0
  9  3  1  0
 10  2  1  0
 11 14  2  0
 12  1  2  0
 13 15  1  0
 14  4  1  0
 15 18  1  0
 16 13  2  0
 17 23  1  0
  9 18  1  1
 19  7  1  0
 20  8  1  0
 21  8  1  0
 22 13  1  0
 23 20  1  0
 24 21  1  0
  9 10  1  0
  7  5  2  0
 24 17  1  0
M  END
> <activity_id>
5125167

> <molregno>
26280

> <standard_relation>
=

> <pubmed_id>
21126873

> <chembl_id>
CHEMBL126

> <full_mwt>
337.35

> <full_molformula>
C16H20FN3O4

> <canonical_smiles>
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1

> <curated_values>
90.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.4357   -1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -1.4109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357   -2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -5.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -4.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -0.5893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037   -0.5893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    0.2323    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -1.0001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -2.1204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -0.6847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -4.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -5.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -5.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -4.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  8  1  0
  5  3  1  0
  6  2  2  0
  7  6  1  0
  8  1  2  0
  9  4  2  0
 10  4  1  0
 11 12  1  0
 12 10  1  0
 13  5  1  0
 14  5  1  0
 15  5  1  0
 16  7  1  0
 17  7  1  0
 18  7  1  0
 19  3  2  0
 20 10  1  0
 21  8  1  0
 22 11  1  0
 23 21  2  0
 24 12  1  0
 25 26  1  0
 26 24  1  0
 19 23  1  0
  6  9  1  0
 22 25  1  0
M  END
> <activity_id>
6346945

> <molregno>
51162

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL416956

> <full_mwt>
378.32

> <full_molformula>
C17H16F6N2O

> <canonical_smiles>
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1

> <curated_values>
9.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.4357   -1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2821   -1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8548   -1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8548   -5.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -4.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -0.5893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2821    0.2323    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -1.0001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -2.1204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -0.6847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -4.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -5.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2782   -5.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -4.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  8  1  0
  5  3  1  0
  6  2  2  0
  7  6  1  0
  8  1  2  0
  9  4  2  0
 10  4  1  0
 11 12  1  0
 12 10  1  0
 13  5  1  0
 14  5  1  0
 15  5  1  0
 16  7  1  0
 17  7  1  0
 18  7  1  0
 19  3  2  0
 20 10  1  0
 21  8  1  0
 22 11  1  0
 23 21  2  0
 24 12  1  0
 25 26  1  0
 26 24  1  0
 19 23  1  0
  6  9  1  0
 22 25  1  0
M  END
> <activity_id>
6346945

> <molregno>
51162

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL416956

> <full_mwt>
378.32

> <full_molformula>
C17H16F6N2O

> <canonical_smiles>
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1

> <curated_values>
9.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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    6.9375   -1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8792   -1.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1292   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542   -0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4750    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  8  1  0
  4 13  1  0
  5  2  1  0
  6  1  1  0
  7 14  1  0
  8 15  1  0
  9  3  1  0
 10  1  2  0
 11  2  1  0
 12  2  1  0
 13  5  1  0
 14  4  1  0
 15  4  1  0
 16  9  2  0
 17  9  1  0
 18  3  1  0
 19 20  1  0
 20 17  2  0
 21 16  1  0
 22 19  1  0
 23  6  1  0
 24  6  1  0
 25 12  2  0
 26 12  1  0
 27 11  2  0
 28 11  1  0
 29 26  2  0
 30 27  1  0
 31 28  2  0
 32 25  1  0
 33 32  2  0
 34 31  1  0
 34 30  2  0
 29 33  1  0
  7  3  1  0
 19 21  2  0
M  END
> <activity_id>
19142629

> <molregno>
62259

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL841

> <full_mwt>
477.05

> <full_molformula>
C29H33ClN2O2

> <canonical_smiles>
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1

> <curated_values>
2.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.1333   -9.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583   -9.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6438   -8.8507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3539   -8.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1240   -8.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321   -8.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3779   -7.6073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4042   -6.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6397   -5.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6341   -4.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8082   -4.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3957   -5.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  8  1  0
  3  6  1  0
 11 13  1  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  2  3  2  0
 14 16  2  0
  7  8  1  0
  5 17  1  0
  8  9  2  0
 17 18  1  0
  3  4  1  0
 17 19  1  0
  4  5  1  0
 17 20  1  0
 15 21  1  0
  5  1  2  0
  1  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 15 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <activity_id>
2592869

> <molregno>
71352

> <standard_relation>
=

> <pubmed_id>
18926699

> <chembl_id>
CHEMBL297570

> <full_mwt>
380.54

> <full_molformula>
C17H24N4O2S2

> <canonical_smiles>
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCCNC3)s2)o1

> <curated_values>
7.5

> <curated_units>
10'-6cm/min

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.6667   -4.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667   -4.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3787   -5.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0907   -4.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0907   -4.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3787   -3.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9542   -3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2417   -4.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292   -3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407   -2.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9524   -2.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
 13  9  1  0
 12 14  1  0
  1  7  1  0
 14 15  1  0
  1  2  1  0
 15 16  1  0
 17 18  1  0
  7  8  1  0
  1  6  1  0
  8  9  1  0
 12 13  1  0
 16 17  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
  2  3  1  0
 18 21  1  0
 10 11  1  0
 21 22  1  0
  3  4  1  0
 21 23  1  0
  4  5  1  0
 21 24  1  0
  5  6  1  0
  7 25  2  0
  9 10  2  0
M  END
> <activity_id>
2592873

> <molregno>
71663

> <standard_relation>
=

> <pubmed_id>
18926699

> <chembl_id>
CHEMBL296468

> <full_mwt>
380.54

> <full_molformula>
C17H24N4O2S2

> <canonical_smiles>
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1

> <curated_values>
1.0

> <curated_units>
10'-6cm/min

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 86 86  0  0  0  0  0  0  0  0999 V2000
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    1.3651    6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  3  1  1  0
  4  3  1  0
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  8  9  1  6
 10  8  1  0
 10 11  1  0
 11 12  2  0
 13 12  1  0
 15 14  1  0
 16 15  1  0
 15 18  1  6
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 18 19  1  0
 21 20  1  0
 24 20  1  0
 22 21  1  0
 22 23  2  0
 26 25  1  0
 27 25  1  0
 27 28  1  6
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 28 29  1  0
 30 29  1  0
 31 29  1  0
 32 33  2  0
 35 34  1  0
 36 35  1  0
 35 38  1  1
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 43 44  1  1
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 44 45  1  0
 46 45  1  0
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 48 49  2  0
 51 50  1  0
 52 51  1  0
 51 54  1  6
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 56 55  1  0
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 58 56  1  0
 58 59  2  0
 61 60  1  0
 62 60  1  0
 62 63  1  6
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 65 64  1  0
 66 64  1  0
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 71 69  1  0
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 72 73  1  0
 74 73  1  0
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 81 82  1  0
 81 83  1  0
 84 85  2  0
 84  1  1  0
  4 14  1  0
 16 20  1  0
 22 25  1  0
 32 34  1  0
 36 41  1  0
 48 50  1  0
 52 55  1  0
 58 60  1  0
 67 69  1  0
 76 78  1  0
  3 86  1  6
M  END
> <activity_id>
15102491

> <molregno>
72873

> <standard_relation>
=

> <pubmed_id>
25313329

> <chembl_id>
CHEMBL160

> <full_mwt>
1202.63

> <full_molformula>
C62H111N11O12

> <canonical_smiles>
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

> <curated_values>
5.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 62 60  1  0
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  4 14  1  0
 16 20  1  0
 22 25  1  0
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 36 41  1  0
 48 50  1  0
 52 55  1  0
 58 60  1  0
 67 69  1  0
 76 78  1  0
  3 86  1  6
M  END
> <activity_id>
15107179

> <molregno>
72873

> <standard_relation>
=

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL160

> <full_mwt>
1202.63

> <full_molformula>
C62H111N11O12

> <canonical_smiles>
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

> <curated_values>
5.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 86 86  0  0  0  0  0  0  0  0999 V2000
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    1.1583    4.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
18940816

> <molregno>
72873

> <standard_relation>
=

> <pubmed_id>
30395703

> <chembl_id>
CHEMBL160

> <full_mwt>
1202.63

> <full_molformula>
C62H111N11O12

> <canonical_smiles>
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

> <curated_values>
1.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 18 12  2  0
M  END
> <activity_id>
19142628

> <molregno>
88100

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL163

> <full_mwt>
720.96

> <full_molformula>
C37H48N6O5S2

> <canonical_smiles>
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1

> <curated_values>
9.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    5.0917   -5.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417   -8.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -6.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542   -7.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667   -5.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875   -7.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  1  5  1  6
  6  2  1  0
  7 10  1  0
  8  1  1  0
  9 11  1  6
 10  3  1  0
 11  5  1  0
 12  3  1  0
 13  8  1  0
 14  8  1  0
 15 14  1  0
 16 13  1  0
  7 17  1  1
  9 18  1  1
 10 19  1  1
 14 20  1  6
  8 21  1  6
  3 22  1  6
  2 23  1  1
 15 12  1  0
  9 16  1  0
  9  6  1  0
  7  4  1  0
M  END
> <activity_id>
16447266

> <molregno>
120086

> <standard_relation>
=

> <pubmed_id>
26741854

> <chembl_id>
CHEMBL307261

> <full_mwt>
284.35

> <full_molformula>
C15H24O5

> <canonical_smiles>
C[C@H]1[C@@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

> <curated_values>
31.37

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.4625   -4.5667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417   -4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417   -5.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   -3.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -1.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417   -1.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -4.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  4  1  0
  4  5  2  0
  5  2  1  0
  6  1  2  0
  7  1  2  0
  8  3  2  0
  9  3  1  0
 10  1  1  0
 11  2  2  0
 12 13  2  0
 13 11  1  0
  4 12  1  0
M  END
> <activity_id>
19142575

> <molregno>
162773

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL98530

> <full_mwt>
200.22

> <full_molformula>
C8H8O4S

> <canonical_smiles>
CS(=O)(=O)c1cccc(C(=O)O)c1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.6277   -9.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358  -10.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -8.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354   -7.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -8.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -7.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060   -6.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -6.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -5.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -5.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723  -10.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961  -10.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085  -11.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340  -11.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471  -10.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408  -10.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152  -10.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -9.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -9.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377  -10.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -9.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -9.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567   -8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  4  8  1  0
  9 10  1  0
  8  9  1  0
  3  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
  2 11  1  0
  1  2  1  0
 18 19  2  0
  2 19  1  0
 19 20  1  0
 18  3  1  0
 20 21  2  0
  1  3  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
 23 18  1  0
M  END
> <activity_id>
7929180

> <molregno>
202965

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL333985

> <full_mwt>
304.35

> <full_molformula>
C19H16N2O2

> <canonical_smiles>
OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1

> <curated_values>
6.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.6277   -9.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358  -10.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -8.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354   -7.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -8.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -7.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060   -6.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -6.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -5.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -5.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723  -10.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961  -10.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085  -11.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340  -11.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471  -10.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408  -10.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152  -10.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -9.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -9.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377  -10.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -9.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -9.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567   -8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  4  8  1  0
  9 10  1  0
  8  9  1  0
  3  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
  2 11  1  0
  1  2  1  0
 18 19  2  0
  2 19  1  0
 19 20  1  0
 18  3  1  0
 20 21  2  0
  1  3  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
 23 18  1  0
M  END
> <activity_id>
7929180

> <molregno>
202965

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL333985

> <full_mwt>
304.35

> <full_molformula>
C19H16N2O2

> <canonical_smiles>
OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1

> <curated_values>
6.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.5625   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -0.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -2.1667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -2.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -0.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -2.1667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -0.9667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  3  2  0
  5  2  1  0
  6  4  1  0
  7  1  1  0
  8  5  2  0
  9  6  2  0
 10  9  1  0
 11  8  1  0
 12  3  1  0
 13  7  2  0
 14 10  1  0
 15 11  1  0
 16  7  1  0
  6  5  1  0
 10 11  2  0
M  END
> <activity_id>
19142586

> <molregno>
216930

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL130213

> <full_mwt>
259.05

> <full_molformula>
C9H4Cl2N2O3

> <canonical_smiles>
O=C(O)c1nc2cc(Cl)c(Cl)cc2nc1O

> <curated_values>
1.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  1  0  0  0  0  0999 V2000
    7.7011    4.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9666    4.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521    5.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1424    4.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021    5.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279    5.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    5.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623    6.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4105    3.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    5.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014    3.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    5.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    5.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807    4.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    5.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    4.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    3.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625    3.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    3.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    2.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    4.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0
  5  8  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  6
  9 10  2  0
  7 11  1  0
 11 12  1  0
 11 13  1  1
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 18  1  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
  2  1  1  0
 19 20  1  0
  1  3  1  0
 20 21  2  0
  2  4  1  0
 21 22  1  0
 22 17  2  0
 21 23  1  0
  3  6  1  0
 23 24  1  0
  7 25  1  1
  2  5  1  6
M  END
> <activity_id>
16447267

> <molregno>
255477

> <standard_relation>
=

> <pubmed_id>
26741854

> <chembl_id>
CHEMBL1294

> <full_mwt>
324.42

> <full_molformula>
C20H24N2O2

> <canonical_smiles>
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12

> <curated_values>
9.98

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  1  0  0  0  0  0999 V2000
    7.7011    4.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9666    4.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521    5.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1424    4.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021    5.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279    5.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    5.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623    6.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4105    3.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    5.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014    3.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    5.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    5.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4496    3.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625    3.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    3.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    2.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    4.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0
  5  8  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  6
  9 10  2  0
  7 11  1  0
 11 12  1  0
 11 13  1  1
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 18  1  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
  2  1  1  0
 19 20  1  0
  1  3  1  0
 20 21  2  0
  2  4  1  0
 21 22  1  0
 22 17  2  0
 21 23  1  0
  3  6  1  0
 23 24  1  0
  7 25  1  1
  2  5  1  6
M  END
> <activity_id>
18534220

> <molregno>
255477

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL1294

> <full_mwt>
324.42

> <full_molformula>
C20H24N2O2

> <canonical_smiles>
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12

> <curated_values>
4.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  1  0  0  0  0  0999 V2000
    7.7011    4.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9666    4.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521    5.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1424    4.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021    5.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279    5.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    5.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623    6.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4105    3.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    5.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014    3.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    5.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    5.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807    4.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    5.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    4.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    3.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625    3.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    3.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    2.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    4.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0
  5  8  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  6
  9 10  2  0
  7 11  1  0
 11 12  1  0
 11 13  1  1
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 18  1  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
  2  1  1  0
 19 20  1  0
  1  3  1  0
 20 21  2  0
  2  4  1  0
 21 22  1  0
 22 17  2  0
 21 23  1  0
  3  6  1  0
 23 24  1  0
  7 25  1  1
  2  5  1  6
M  END
> <activity_id>
18534220

> <molregno>
255477

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL1294

> <full_mwt>
324.42

> <full_molformula>
C20H24N2O2

> <canonical_smiles>
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12

> <curated_values>
4.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -4.8275   -0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159   -1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179    0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.2439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    1.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 12 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 21 16  1  0
  5  6  2  0
  6  1  1  0
M  END
> <activity_id>
13851631

> <molregno>
258556

> <standard_relation>
=

> <pubmed_id>
24139941

> <chembl_id>
CHEMBL154716

> <full_mwt>
275.35

> <full_molformula>
C19H17NO

> <canonical_smiles>
O=C1/C(=C/c2ccccc2)CNC/C1=C\c1ccccc1

> <curated_values>
5.74

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -4.8275   -0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159   -1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179    0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.2439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    1.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 12 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 21 16  1  0
  5  6  2  0
  6  1  1  0
M  END
> <activity_id>
13851631

> <molregno>
258556

> <standard_relation>
=

> <pubmed_id>
24139941

> <chembl_id>
CHEMBL154716

> <full_mwt>
275.35

> <full_molformula>
C19H17NO

> <canonical_smiles>
O=C1/C(=C/c2ccccc2)CNC/C1=C\c1ccccc1

> <curated_values>
5.74

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.5311    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2447    0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9610    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9581    2.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2429    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6710    2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3870    2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0993    0.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8145    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8134    2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0970    2.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5277    2.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2423    2.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2378    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9515    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6667    1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6637    2.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9495    2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132    0.9443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8126    0.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    1.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3838    0.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0975    1.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3852    0.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  2  3  1  0
 13 21  2  0
  5  6  2  0
  6  1  1  0
  8 13  1  0
 22 23  2  0
 22 24  1  0
  2 22  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 25 26  2  0
 25 27  1  0
 18 25  1  0
M  CHG  4  22   1  24  -1  25   1  27  -1
M  END
> <activity_id>
13851648

> <molregno>
258648

> <standard_relation>
=

> <pubmed_id>
24139941

> <chembl_id>
CHEMBL348877

> <full_mwt>
365.35

> <full_molformula>
C19H15N3O5

> <canonical_smiles>
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CNC/C1=C\c1ccc([N+](=O)[O-])cc1

> <curated_values>
0.28

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.5311    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2447    0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9610    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9581    2.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2429    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6710    2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3870    2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0993    0.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8145    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8134    2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0970    2.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5277    2.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2423    2.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2378    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9515    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6667    1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6637    2.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9495    2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132    0.9443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8126    0.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    1.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3838    0.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0975    1.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3852    0.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  2  3  1  0
 13 21  2  0
  5  6  2  0
  6  1  1  0
  8 13  1  0
 22 23  2  0
 22 24  1  0
  2 22  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 25 26  2  0
 25 27  1  0
 18 25  1  0
M  CHG  4  22   1  24  -1  25   1  27  -1
M  END
> <activity_id>
13851648

> <molregno>
258648

> <standard_relation>
=

> <pubmed_id>
24139941

> <chembl_id>
CHEMBL348877

> <full_mwt>
365.35

> <full_molformula>
C19H15N3O5

> <canonical_smiles>
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CNC/C1=C\c1ccc([N+](=O)[O-])cc1

> <curated_values>
0.28

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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    6.3821   -3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666   -3.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
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  2  3  1  0
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  6  7  1  0
 15 16  1  0
  3  6  2  0
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  7  8  2  0
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  8  9  1  0
 19 20  1  1
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 10  5  1  0
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 23 24  1  0
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 25 26  1  0
 11 12  1  0
 21 27  1  6
 11 13  1  0
M  END
> <activity_id>
13851647

> <molregno>
303542

> <standard_relation>
=

> <pubmed_id>
24139941

> <chembl_id>
CHEMBL172

> <full_mwt>
378.32

> <full_molformula>
C17H16F6N2O

> <canonical_smiles>
O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1

> <curated_values>
0.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  6  7  1  0
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  5  4  2  0
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  9 10  2  0
 10  5  1  0
  4  1  1  0
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  1  2  2  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11 12  1  0
 21 27  1  6
 11 13  1  0
M  END
> <activity_id>
13851647

> <molregno>
303542

> <standard_relation>
=

> <pubmed_id>
24139941

> <chembl_id>
CHEMBL172

> <full_mwt>
378.32

> <full_molformula>
C17H16F6N2O

> <canonical_smiles>
O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1

> <curated_values>
0.6

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  1  0  0  0  0  0999 V2000
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  3  1  1  0
  4  2  2  0
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  6  3  1  0
  7  5  1  0
  8  2  1  0
 12  9  1  6
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 15  3  2  0
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 23  9  2  0
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  7 28  1  1
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 33 19  1  0
  5 34  1  6
  6 35  1  1
  6  5  1  0
  7  4  1  0
 11 12  1  0
 30 16  2  0
M  END
> <activity_id>
13456345

> <molregno>
304903

> <standard_relation>
=

> <pubmed_id>
24900737

> <chembl_id>
CHEMBL1359

> <full_mwt>
475.52

> <full_molformula>
C22H25N3O7S

> <canonical_smiles>
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  1  0  0  0  0  0999 V2000
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  2  1  1  0
  3  1  1  0
  4  2  2  0
  5  3  1  0
  6  3  2  0
  7  1  1  0
  8  9  1  0
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 10  2  1  0
 11 14  2  0
 12  5  1  0
 13 18  2  0
 14 16  1  0
 15  9  1  0
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 34 31  1  0
 35 33  1  0
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  8  5  2  0
 11 13  1  0
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M  END
> <activity_id>
18227507

> <molregno>
321781

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL370962

> <full_mwt>
476.58

> <full_molformula>
C27H32N4O4

> <canonical_smiles>
COc1ccc(Cc2nc(O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3n2)cc1OC

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    0.4260    1.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8173    1.8884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    2.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    2.9663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    2.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  2  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  2  4  1  0
 11 13  2  0
  4  5  1  0
 12 14  1  0
  5  6  1  0
 14 15  1  0
  6  7  2  0
 14 16  2  0
  7  3  1  0
 15 17  1  0
 17 18  1  0
  8  9  1  0
  3  4  2  0
  3  1  1  0
  1  9  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
 10 22  1  0
M  END
> <activity_id>
1665766

> <molregno>
335280

> <standard_relation>
=

> <pubmed_id>
16275071

> <chembl_id>
CHEMBL200906

> <full_mwt>
314.33

> <full_molformula>
C14H10N4O3S

> <canonical_smiles>
CN1C(=O)C(C(=O)Nc2nncs2)c2cc3occc3cc21

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.9014    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1920    2.7670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    2.7789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    2.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  2  3  1  0
  6 21  1  0
  5  6  2  0
 20 22  1  0
  6  1  1  0
 13 23  2  0
M  END
> <activity_id>
15075047

> <molregno>
349787

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL379849

> <full_mwt>
311.33

> <full_molformula>
C19H15F2NO

> <canonical_smiles>
O=C1/C(=C/c2ccccc2F)CNC/C1=C\c1ccccc1F

> <curated_values>
3.54

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.9014    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1896    1.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2362    1.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920    2.7670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    2.7789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    2.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
 12 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  2  3  1  0
  6 21  1  0
  5  6  2  0
 20 22  1  0
  6  1  1  0
 13 23  2  0
M  END
> <activity_id>
15075047

> <molregno>
349787

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL379849

> <full_mwt>
311.33

> <full_molformula>
C19H15F2NO

> <canonical_smiles>
O=C1/C(=C/c2ccccc2F)CNC/C1=C\c1ccccc1F

> <curated_values>
3.54

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 20 23  0  0  1  0  0  0  0  0999 V2000
   -0.6485  -12.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1937  -13.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6902  -14.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  1  1
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 16  3  1  0
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  6 17  1  0
  1  2  1  0
 10 14  1  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
  2 14  1  0
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  1 15  1  0
 15 11  1  0
 16 17  2  0
  3  4  2  0
  7  8  1  0
  7  9  2  0
  4  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
M  END
> <activity_id>
2171901

> <molregno>
352807

> <standard_relation>
=

> <pubmed_id>
18490160

> <chembl_id>
CHEMBL214268

> <full_mwt>
271.32

> <full_molformula>
C15H17N3O2

> <canonical_smiles>
O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1

> <curated_values>
34.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 41 43  0  0  1  0  0  0  0  0999 V2000
    1.5557   -4.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -4.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -3.1220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -3.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903   -1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204   -1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175   -1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0997    0.1795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  3  4  1  0
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 13 14  1  0
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  6  7  1  0
 25 26  2  0
 13 15  2  0
 26 27  1  0
  9 10  2  0
 27 28  2  0
 28 22  1  0
 13 16  2  0
 25  2  1  0
 10  5  1  0
  6 29  1  0
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 29 30  2  0
  5  6  2  0
 29  3  1  0
 17 18  1  0
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 23 31  1  0
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 31 32  1  0
 18 20  1  0
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 11 12  1  0
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 11 13  1  0
 36 38  1  0
 20 23  1  0
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 39 40  1  0
 22 24  2  0
 39 41  1  0
M  END
> <activity_id>
1773741

> <molregno>
360274

> <standard_relation>
=

> <pubmed_id>
17034118

> <chembl_id>
CHEMBL384496

> <full_mwt>
587.74

> <full_molformula>
C29H41N5O6S

> <canonical_smiles>
CC[C@H](NCC1Cc2cccc(c2)OCCNC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 43 45  0  0  1  0  0  0  0  0999 V2000
    8.3361  -20.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0596  -24.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7797  -25.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4901  -24.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266  -22.8932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3405  -22.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0556  -22.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3392  -21.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0530  -21.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7694  -22.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0569  -23.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4845  -22.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1983  -22.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9135  -22.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1970  -21.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6201  -21.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6195  -22.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438  -23.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429  -22.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744  -19.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1876  -18.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0517  -20.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7655  -20.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
 21 22  2  0
  9 11  2  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 18  1  0
  9 12  2  0
 19 25  1  0
  6  1  1  0
 26 25  1  1
  4 13  1  0
 26 27  1  0
  1  2  2  0
 26 28  1  0
 13 14  1  0
 28 29  1  0
  6  7  1  0
 27 30  1  0
 13 15  2  0
 27 31  2  0
  3  4  2  0
 30 32  1  0
 14 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  1  0
 16 17  1  0
 33 35  1  0
  2 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  1  0
 21 38  1  0
 37 39  1  0
 16 19  1  6
 38 39  1  0
  4  5  1  0
  8 40  1  0
 18 20  2  0
 40 41  1  0
  9 10  1  0
 29 42  1  0
 20 21  1  0
 42 43  1  0
M  END
> <activity_id>
1773742

> <molregno>
360340

> <standard_relation>
=

> <pubmed_id>
17034118

> <chembl_id>
CHEMBL385374

> <full_mwt>
612.88

> <full_molformula>
C34H52N4O4S

> <canonical_smiles>
CCCC[C@H](NC[C@@H]1Cc2cccc(c2)CCCCc2cc(cc(N(CCC)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -3.5848  -21.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859  -21.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711  -22.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547  -21.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575  -21.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729  -20.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754  -19.7789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621  -19.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911  -19.3685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083  -18.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026  -20.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767  -18.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395  -22.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383  -23.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257  -21.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7218  -24.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357  -24.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093  -23.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488  -24.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7058  -23.4890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196  -23.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347  -23.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183  -22.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322  -21.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486  -23.0732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360  -24.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637  -23.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775  -23.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926  -23.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762  -22.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007  -22.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014  -23.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770  -24.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779  -23.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 18 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
  9 11  2  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 18  1  0
  9 12  2  0
 19 25  1  0
  6  1  1  0
 25 26  1  0
  4 13  1  0
 26 27  1  0
  1  2  2  0
 26 28  1  1
 13 14  1  0
 28 29  1  0
  6  7  1  0
 27 30  1  0
 13 15  2  0
 27 31  2  0
  3  4  2  0
 30 32  1  0
 14 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  1  0
 16 17  1  0
 33 35  1  0
  2 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  1  0
 21 38  1  0
 37 39  1  0
 16 19  1  0
 38 39  1  0
M  END
> <activity_id>
1773743

> <molregno>
360371

> <standard_relation>
=

> <pubmed_id>
17034118

> <chembl_id>
CHEMBL217374

> <full_mwt>
556.77

> <full_molformula>
C30H44N4O4S

> <canonical_smiles>
CC[C@H](NCC1Cc2cccc(c2)CCCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(=O)NCC(C)C

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
   -7.4584   -6.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1729   -6.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1729   -7.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4584   -8.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439   -7.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439   -6.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0294   -8.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150   -7.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005   -8.0409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150   -6.8034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6005   -7.2159    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8874   -6.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6019   -6.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3163   -6.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0308   -6.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0308   -7.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3164   -8.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6019   -7.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7453   -8.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4598   -7.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1743   -8.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1743   -8.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4598   -9.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7453   -8.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8888   -9.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6032   -8.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3177   -9.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0714   -8.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6234   -9.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2109  -10.2703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4040  -10.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7629  -10.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5166  -10.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4304   -9.7274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6032   -9.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2310  -10.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9455  -10.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2310  -11.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 18 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 24 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 22 25  1  0
 25 26  1  0
 27 26  1  1
 27 28  1  0
 27 31  1  0
 28 29  1  0
 30 31  1  0
 29 34  2  0
 29 30  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 27 35  1  6
 33 36  1  0
 36 37  1  0
 36 38  2  0
M  CHG  2  36   1  37  -1
M  END
> <activity_id>
19034867

> <molregno>
365195

> <standard_relation>
=

> <pubmed_id>
31353295

> <chembl_id>
CHEMBL218650

> <full_mwt>
534.49

> <full_molformula>
C25H25F3N4O6

> <canonical_smiles>
C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1

> <curated_values>
0.09

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  1  0  0  0  0  0999 V2000
   22.1177   -5.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1177   -6.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4724   -7.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8152   -6.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8152   -5.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4690   -4.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0294   -4.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5512   -4.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2321   -5.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5514   -7.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0355   -7.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6317   -9.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7345  -10.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3305  -11.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8233  -12.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7236  -11.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1182   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1355   -6.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9156   -7.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4756   -7.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2555   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4758   -4.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2549   -3.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8153   -3.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5940   -4.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8222   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6023   -7.4157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.1355   -8.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3313   -3.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  2  0
  4 11  1  0
 11 12  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 12 17  1  0
  9 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 25 24  1  0
 26 25  2  0
 21 26  1  0
 26 27  1  0
 19 28  2  0
  8 29  2  0
M  END
> <activity_id>
1825244

> <molregno>
370906

> <standard_relation>
=

> <pubmed_id>
17341059

> <chembl_id>
CHEMBL223402

> <full_mwt>
388.4

> <full_molformula>
C22H17FN4O2

> <canonical_smiles>
O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.5729   -8.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -8.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -8.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -6.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -6.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -6.9484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -8.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -9.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -8.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -7.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -6.1141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891   -8.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416   -7.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -8.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -8.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -8.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -8.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884   -9.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -9.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   -7.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462   -8.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -8.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -9.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -5.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -6.5266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3 29  1  0
 29  1  1  0
  4  1  1  0
  3  5  1  1
  6  5  1  0
  7  6  1  0
 29  8  1  0
  9  4  2  0
 10  7  1  0
 11  4  1  0
 12 20  1  0
 13  9  1  0
 14  7  2  0
 15  2  2  0
 16 10  1  0
 17  9  1  0
 18  6  2  0
 19 10  2  0
 20 17  1  0
 21 12  2  0
 22 11  2  0
 23 16  1  0
 24 19  1  0
 25 12  1  0
 26 11  1  0
 27 14  1  0
 28 27  1  0
  3  2  1  0
 13  8  1  0
 23 24  2  0
 29 30  1  6
M  END
> <activity_id>
13948439

> <molregno>
371655

> <standard_relation>
<

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL1436

> <full_mwt>
424.39

> <full_molformula>
C16H16N4O8S

> <canonical_smiles>
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.5729   -8.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -8.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -8.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -6.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -6.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -6.9484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -8.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -9.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -8.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -7.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9891   -8.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416   -7.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -8.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -8.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625   -8.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -8.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884   -9.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -9.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   -7.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462   -8.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -8.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -9.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -5.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -6.5266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3 29  1  0
 29  1  1  0
  4  1  1  0
  3  5  1  1
  6  5  1  0
  7  6  1  0
 29  8  1  0
  9  4  2  0
 10  7  1  0
 11  4  1  0
 12 20  1  0
 13  9  1  0
 14  7  2  0
 15  2  2  0
 16 10  1  0
 17  9  1  0
 18  6  2  0
 19 10  2  0
 20 17  1  0
 21 12  2  0
 22 11  2  0
 23 16  1  0
 24 19  1  0
 25 12  1  0
 26 11  1  0
 27 14  1  0
 28 27  1  0
  3  2  1  0
 13  8  1  0
 23 24  2  0
 29 30  1  6
M  END
> <activity_id>
13948439

> <molregno>
371655

> <standard_relation>
<

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL1436

> <full_mwt>
424.39

> <full_molformula>
C16H16N4O8S

> <canonical_smiles>
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1

> <curated_values>
2.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.8456   -8.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -7.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -7.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -6.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -7.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -7.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -6.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912   -7.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664   -7.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353   -6.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827   -5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577   -5.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584   -7.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0688   -8.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607   -9.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418   -9.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318  -10.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404  -10.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7606  -10.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7724   -9.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306  -11.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106  -12.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7394  -12.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1875   -5.0875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -9.0777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -8.2537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -7.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -8.2565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -7.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -7.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -7.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -6.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -7.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -7.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -8.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -9.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  9  1  0
 11 15  1  1
  5  1  1  0
 15 16  1  0
 17 16  1  0
 17 18  1  0
  2  3  1  0
  3  4  2  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  1  0
 23 25  2  0
 20 23  1  0
 13 26  1  1
  1 27  1  0
  3  7  1  0
  5 28  1  0
  7  8  1  0
 28 29  1  0
  8  9  1  0
 29 30  1  0
  4  6  1  0
 29 31  2  0
  8 10  2  0
 30 32  1  0
  9 11  1  0
 32 33  2  0
  5  6  2  0
 33 34  1  0
  1  2  2  0
 34 35  2  0
 11 12  1  0
 35 36  1  0
 12 13  1  0
 36 37  2  0
 37 32  1  0
 13 14  1  0
 37 38  1  0
M  END
> <activity_id>
2477347

> <molregno>
380286

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL425647

> <full_mwt>
539.99

> <full_molformula>
C28H27ClFN3O5

> <canonical_smiles>
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <curated_values>
2.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.8456   -8.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -7.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -7.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -6.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -7.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -7.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -6.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912   -7.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664   -7.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353   -6.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0688   -8.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8454   -9.0777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -8.2537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -7.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7271   -7.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0
 11 15  1  1
  5  1  1  0
 15 16  1  0
 17 16  1  0
 17 18  1  0
  2  3  1  0
  3  4  2  0
 17 22  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 24  1  0
 23 25  2  0
 20 23  1  0
 13 26  1  1
  1 27  1  0
  3  7  1  0
  5 28  1  0
  7  8  1  0
 28 29  1  0
  8  9  1  0
 29 30  1  0
  4  6  1  0
 29 31  2  0
  8 10  2  0
 30 32  1  0
  9 11  1  0
 32 33  2  0
  5  6  2  0
 33 34  1  0
  1  2  2  0
 34 35  2  0
 11 12  1  0
 35 36  1  0
 12 13  1  0
 36 37  2  0
 37 32  1  0
 13 14  1  0
 37 38  1  0
M  END
> <activity_id>
2477347

> <molregno>
380286

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL425647

> <full_mwt>
539.99

> <full_molformula>
C28H27ClFN3O5

> <canonical_smiles>
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <curated_values>
2.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 70 72  0  0  1  0  0  0  0  0999 V2000
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    2.3167   -7.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208  -10.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9625  -10.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458  -11.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5750  -10.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  6  1  0
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 14  7  1  0
 15  5  1  0
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 17  1  1  0
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 31  2  2  0
 32  5  2  0
 33 13  2  0
 34 10  2  0
 35 12  2  0
 36 11  2  0
 37 14  2  0
  4 38  1  0
 18 39  1  1
 40 23  2  0
 24 41  1  0
 42 28  1  0
 43 25  2  0
 44 29  2  0
 45 30  2  0
 21 46  1  1
 47 26  1  0
 22 48  1  6
 49 15  1  0
 50  1  1  0
 51 25  1  0
 52 46  1  0
 53 39  1  0
 54 30  1  0
 55 29  1  0
 56 59  1  0
 57 53  2  0
 58 53  1  0
 59 58  2  0
 60 57  1  0
 61 17  1  0
 62 56  1  0
 63 50  1  0
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 65 49  1  0
 49 66  1  1
 67 64  1  0
 68 64  1  0
 69 65  1  0
 61 63  1  0
  3 15  1  0
 56 60  2  0
 15 70  1  6
M  END
> <activity_id>
15107181

> <molregno>
392195

> <standard_relation>
=

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL395429

> <full_mwt>
1007.21

> <full_molformula>
C43H66N12O12S2

> <canonical_smiles>
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

> <curated_values>
0.35

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    2.2215  -13.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338  -12.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054  -11.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177  -11.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678  -11.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099  -10.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533  -11.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -9.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525  -10.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5158  -12.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1615  -13.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586  -12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599  -13.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753  -13.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766  -14.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922  -15.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  1  2  2  0
  9 14  1  0
  3  4  2  0
 14 15  1  0
 15 16  2  0
  4  6  1  0
  6  7  1  0
 16 19  1  0
 18 17  1  0
 17 15  1  0
  7  8  1  0
  8  9  1  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  5  1  1  0
 20 21  2  0
  8 10  2  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 23 18  1  0
  7 11  1  0
 17 24  1  0
 12 11  1  0
 24 25  1  0
 13 12  1  0
 25 26  1  0
 11 13  1  0
 26 27  1  0
 27 28  1  0
M  END
> <activity_id>
12683173

> <molregno>
395394

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL243876

> <full_mwt>
377.45

> <full_molformula>
C21H23N5O2

> <canonical_smiles>
O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CC1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 17 17  0  0  1  0  0  0  0  0999 V2000
   14.8407  -11.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0337  -10.9687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475  -10.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7012   -9.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2532  -10.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2330   -8.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2330   -9.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -7.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6619   -8.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0737  -10.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5586  -11.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3791  -10.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5185   -8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8041   -8.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896   -8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3751   -8.9107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  1  6
  6  9  2  0
  6 10  1  0
  3  8  1  0
 11 12  1  0
 12 13  1  0
  5 11  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 14  1  0
M  END
> <activity_id>
19142577

> <molregno>
404037

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL398110

> <full_mwt>
239.32

> <full_molformula>
C12H21N3O2

> <canonical_smiles>
CCCn1cnc(C[C@H](CCCN)C(=O)O)c1

> <curated_values>
0.27

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 24  0  0  1  0  0  0  0  0999 V2000
   13.1093   -5.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8257   -5.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8228   -4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1075   -3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5374   -3.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2535   -4.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5343   -2.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9664   -3.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7759   -2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4002   -3.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3955   -2.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2191   -2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7961   -3.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6707   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0558   -2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5861   -2.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3943   -5.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3910   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6059   -3.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1240   -4.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6113   -5.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0
  2  3  1  0
  5  6  1  0
  5  7  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  9  1  0
  9 13  1  0
 13  8  1  0
 11 14  1  0
  9 15  1  0
 14 15  1  0
  3  5  1  0
  9 16  1  6
 17 18  2  0
  8  6  1  1
  3  4  2  0
  4 18  1  0
  1  2  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
M  END
> <activity_id>
2171905

> <molregno>
425909

> <standard_relation>
=

> <pubmed_id>
18490160

> <chembl_id>
CHEMBL258031

> <full_mwt>
270.33

> <full_molformula>
C16H18N2O2

> <canonical_smiles>
O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2occc2c1

> <curated_values>
3.8

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 21 24  0  0  1  0  0  0  0  0999 V2000
   -3.2044  -10.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880  -10.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -9.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -9.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764   -9.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -9.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4619   -8.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6432   -7.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1895  -10.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022  -10.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0
  2  3  1  0
  5  6  1  0
  5  7  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  9  1  0
  9 13  1  0
 13  8  1  0
 11 14  1  0
  9 15  1  0
 14 15  1  0
  3  5  1  0
  9 16  1  6
 17 18  2  0
  8  6  1  1
  3  4  2  0
  4 18  1  0
  1  2  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
M  END
> <activity_id>
2171904

> <molregno>
425910

> <standard_relation>
=

> <pubmed_id>
18490160

> <chembl_id>
CHEMBL258239

> <full_mwt>
287.39

> <full_molformula>
C15H17N3OS

> <canonical_smiles>
O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1ccc2ncsc2c1

> <curated_values>
0.2

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 21 24  0  0  1  0  0  0  0  0999 V2000
    4.9116   -5.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9251   -4.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -5.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0
  2  3  1  0
  5  6  1  0
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 12  9  1  0
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 13  8  1  0
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 14 15  1  0
  3  5  1  0
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  8  6  1  1
  3  4  2  0
  4 18  1  0
  1  2  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
M  END
> <activity_id>
2171906

> <molregno>
425914

> <standard_relation>
=

> <pubmed_id>
18490160

> <chembl_id>
CHEMBL403858

> <full_mwt>
271.32

> <full_molformula>
C15H17N3O2

> <canonical_smiles>
O=C(N[C@@H]1C[C@H]2CCN(C2)C1)c1cc2ccoc2cn1

> <curated_values>
21.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   13.2809   -3.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5656   -3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8518   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1368   -3.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4246   -4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1447   -4.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8551   -4.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  1 13  1  0
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  6  7  1  0
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  3  4  2  0
 14 15  1  0
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 15 16  2  0
  8  3  1  0
 16 17  1  0
 17 18  2  0
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 18 19  1  0
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 18 21  1  0
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 21 22  1  0
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 21 23  1  0
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 13 24  2  0
M  END
> <activity_id>
15075046

> <molregno>
436745

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL255168

> <full_mwt>
320.44

> <full_molformula>
C21H24N2O

> <canonical_smiles>
CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1

> <curated_values>
19.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   13.2809   -3.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5656   -3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8518   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1368   -3.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1447   -4.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8551   -4.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0
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 15 16  2  0
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 16 17  1  0
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  6  9  1  0
 18 19  1  0
  4  5  1  0
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 18 21  1  0
  2  3  1  0
 21 22  1  0
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 21 23  1  0
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 13 24  2  0
M  END
> <activity_id>
15075046

> <molregno>
436745

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL255168

> <full_mwt>
320.44

> <full_molformula>
C21H24N2O

> <canonical_smiles>
CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1

> <curated_values>
19.7

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 61 65  0  0  1  0  0  0  0  0999 V2000
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 18 19  1  0
 38 39  1  0
  9 10  1  0
 19 20  2  0
 40 41  1  0
 41 39  2  0
 39 42  1  0
 47 40  1  0
  1  3  1  0
 20 21  1  0
 10 11  2  0
 21 22  2  0
  4  6  1  0
 22 23  1  0
 42 47  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 36 57  1  0
 11 12  1  0
 17 48  1  0
 23 24  2  0
 48 49  2  0
 24 19  1  0
 48 50  1  0
  1  2  1  0
 50 51  1  0
  2 25  1  0
 51 52  1  0
 12 13  2  0
 52 53  2  0
 25 26  2  0
 52 54  1  0
 13  8  1  0
 54 55  1  0
 25 27  1  0
 55 56  1  0
  4  7  1  1
 56 57  1  0
  2 28  1  6
 57 58  1  0
  6 14  1  0
 58 59  1  0
 28 29  1  0
 59 60  1  0
  3  4  1  0
 59 61  2  0
M  END
> <activity_id>
15107182

> <molregno>
440392

> <standard_relation>
=

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL408398

> <full_mwt>
835.97

> <full_molformula>
C43H53N11O7

> <canonical_smiles>
N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

> <curated_values>
0.24

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    2.2306   -7.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  7 10  2  0
  8 16  1  0
  1  2  2  0
  2 17  1  0
  9  8  2  0
 16 18  1  0
  8  5  1  0
  5  4  2  0
 18 20  2  0
  4  1  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 18  1  0
 25 26  1  0
  2  3  1  0
 11 12  2  0
  5  6  1  0
 12 13  1  0
 13 19  2  0
 19  9  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 22 25  1  0
  3  6  2  0
 28 31  1  0
M  END
> <activity_id>
12062871

> <molregno>
448830

> <standard_relation>
=

> <pubmed_id>
21531054

> <chembl_id>
CHEMBL512898

> <full_mwt>
432.96

> <full_molformula>
C25H25ClN4O

> <canonical_smiles>
COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CCN(C)CC4)cc3)c2c1

> <curated_values>
0.29

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 18 20  2  0
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 11 12  2  0
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 29 30  1  0
 22 25  1  0
  3  6  2  0
 28 31  1  0
M  END
> <activity_id>
12062871

> <molregno>
448830

> <standard_relation>
=

> <pubmed_id>
21531054

> <chembl_id>
CHEMBL512898

> <full_mwt>
432.96

> <full_molformula>
C25H25ClN4O

> <canonical_smiles>
COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CCN(C)CC4)cc3)c2c1

> <curated_values>
0.29

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   -7.8166    5.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 35  1  0
M  END
> <activity_id>
6221512

> <molregno>
452650

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL472212

> <full_mwt>
506.51

> <full_molformula>
C22H21F3N6O3S

> <canonical_smiles>
CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O

> <curated_values>
9.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 14 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24 30  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 28 33  2  0
 32 33  1  0
 26 34  2  0
  5 35  1  0
M  END
> <activity_id>
6221512

> <molregno>
452650

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL472212

> <full_mwt>
506.51

> <full_molformula>
C22H21F3N6O3S

> <canonical_smiles>
CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O

> <curated_values>
9.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.0831   -5.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -4.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7966   -4.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813   -3.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5146   -5.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2284   -4.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9402   -5.3739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6535   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6527   -4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325   -3.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2222   -4.1392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3677   -5.3685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3660   -3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0750   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7837   -4.4320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9488   -3.0088    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2229   -4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1236   -5.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8690   -5.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290   -4.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297   -4.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0273   -6.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4052   -6.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8076   -6.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649   -4.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3617   -4.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -3.7292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303   -4.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499   -3.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 13 14  1  0
  2  3  1  0
 13 15  1  0
  6  7  2  0
 13 16  1  0
 17 18  1  0
  7  8  1  0
  3  4  2  0
  8  9  2  0
  4 26  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
  9 10  1  0
 19 22  1  1
  1  2  2  0
 22 23  1  0
 10 11  2  0
 22 24  1  0
 25 26  2  0
 11  6  1  0
  2  5  1  0
  8 12  1  0
 26 27  1  0
 18 12  1  6
 27 28  1  0
 25  1  1  0
 27 29  2  0
  9 13  1  0
 27 30  2  0
M  END
> <activity_id>
6221513

> <molregno>
453009

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL519418

> <full_mwt>
443.5

> <full_molformula>
C19H24F3N5O2S

> <canonical_smiles>
CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F

> <curated_values>
9.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.0831   -5.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -4.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7966   -4.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813   -3.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5146   -5.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2284   -4.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9402   -5.3739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6535   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6527   -4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325   -3.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2222   -4.1392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3677   -5.3685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3660   -3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0750   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7837   -4.4320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9488   -3.0088    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2229   -4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1236   -5.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8690   -5.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290   -4.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297   -4.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0273   -6.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4052   -6.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8076   -6.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649   -4.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3617   -4.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417   -3.7292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250   -3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303   -4.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499   -3.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 13 14  1  0
  2  3  1  0
 13 15  1  0
  6  7  2  0
 13 16  1  0
 17 18  1  0
  7  8  1  0
  3  4  2  0
  8  9  2  0
  4 26  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
  9 10  1  0
 19 22  1  1
  1  2  2  0
 22 23  1  0
 10 11  2  0
 22 24  1  0
 25 26  2  0
 11  6  1  0
  2  5  1  0
  8 12  1  0
 26 27  1  0
 18 12  1  6
 27 28  1  0
 25  1  1  0
 27 29  2  0
  9 13  1  0
 27 30  2  0
M  END
> <activity_id>
6221513

> <molregno>
453009

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL519418

> <full_mwt>
443.5

> <full_molformula>
C19H24F3N5O2S

> <canonical_smiles>
CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F

> <curated_values>
9.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.3964    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    3.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -2.7223    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -1.8973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -1.8973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    0.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -1.0723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -2.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    0.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    1.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    3.0527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    2.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    3.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    4.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0
  1 23  2  0
 24  1  1  0
 23  2  1  0
 26  2  2  0
  3 10  2  0
  3 21  1  0
  3 22  1  0
  9  4  2  0
  4 10  1  0
  6  5  1  0
  6  7  1  0
  6  8  1  0
  9  6  1  0
 11  9  1  0
 11 12  1  0
 11 21  2  0
 13 12  1  6
 13 14  1  0
 17 13  1  0
 14 15  1  0
 16 15  1  0
 17 16  1  0
 17 18  1  1
 19 18  1  0
 20 18  1  0
 25 24  2  0
 26 25  1  0
 26 27  1  0
 28 27  2  0
 29 27  2  0
 30 27  1  0
 31 30  1  0
M  END
> <activity_id>
6221514

> <molregno>
453084

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL509485

> <full_mwt>
458.51

> <full_molformula>
C19H25F3N6O2S

> <canonical_smiles>
CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
5.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.3964    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    3.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -2.7223    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -1.8973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -1.8973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    0.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -1.0723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1991   -2.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122   -2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    0.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    1.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    3.0527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    2.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2543    3.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    4.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0
  1 23  2  0
 24  1  1  0
 23  2  1  0
 26  2  2  0
  3 10  2  0
  3 21  1  0
  3 22  1  0
  9  4  2  0
  4 10  1  0
  6  5  1  0
  6  7  1  0
  6  8  1  0
  9  6  1  0
 11  9  1  0
 11 12  1  0
 11 21  2  0
 13 12  1  6
 13 14  1  0
 17 13  1  0
 14 15  1  0
 16 15  1  0
 17 16  1  0
 17 18  1  1
 19 18  1  0
 20 18  1  0
 25 24  2  0
 26 25  1  0
 26 27  1  0
 28 27  2  0
 29 27  2  0
 30 27  1  0
 31 30  1  0
M  END
> <activity_id>
6221514

> <molregno>
453084

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL509485

> <full_mwt>
458.51

> <full_molformula>
C19H25F3N6O2S

> <canonical_smiles>
CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
5.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.9708   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   -1.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813   -1.6757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1914   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9615   -1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4696   -0.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154   -0.4323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4167    0.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2417    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6496    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6586   -0.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4772    1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8851    1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4716    2.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6457    2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2332    1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2311    3.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0
 11 13  1  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  2  3  2  0
 14 16  2  0
  7  8  1  0
  5 17  1  0
  8  9  2  0
 17 18  1  0
  3  4  1  0
 17 19  1  0
  4  5  1  0
 17 20  1  0
 15 21  1  0
  5  1  2  0
  1  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 15 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12  8  1  0
 24 26  1  0
M  END
> <activity_id>
2592872

> <molregno>
453123

> <standard_relation>
=

> <pubmed_id>
18926699

> <chembl_id>
CHEMBL455194

> <full_mwt>
394.57

> <full_molformula>
C18H26N4O2S2

> <canonical_smiles>
CC1CC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CCN1

> <curated_values>
1.3

> <curated_units>
10'-6cm/min

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   15.0500   -2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8750   -2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1318   -1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4625   -1.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7974   -1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8417   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5605   -1.5840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.2706   -1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0407   -1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5488   -0.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0876   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2945   -0.3406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4958    0.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3208    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7288    1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7378   -0.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0792   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9643    2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5508    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7248    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3123    2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3103    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7207    4.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  2  3  2  0
 14 16  2  0
  7  8  1  0
  5 17  1  0
  8  9  2  0
 17 18  1  0
  3  4  1  0
 17 19  1  0
  4  5  1  0
 17 20  1  0
 15 21  1  0
  5  1  2  0
  1  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 15 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12  8  1  0
 24 26  1  0
  3  6  1  0
 26 27  1  0
M  END
> <activity_id>
2592871

> <molregno>
453124

> <standard_relation>
=

> <pubmed_id>
18926699

> <chembl_id>
CHEMBL455195

> <full_mwt>
408.59

> <full_molformula>
C19H28N4O2S2

> <canonical_smiles>
CCC1CC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CCN1

> <curated_values>
4.5

> <curated_units>
10'-6cm/min

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.0500  -10.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250  -10.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -9.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -8.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -9.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -9.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -9.4257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -9.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -9.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -8.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876   -7.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -8.1823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -7.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -7.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -6.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -7.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6084   -8.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -9.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -6.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -5.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -5.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -5.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -4.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207   -3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -4.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  2  3  2  0
 14 16  2  0
  7  8  1  0
  5 17  1  0
  8  9  2  0
 17 18  1  0
  3  4  1  0
 17 19  1  0
  4  5  1  0
 17 20  1  0
 15 21  1  0
  5  1  2  0
  1  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 15 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12  8  1  0
 24 26  1  0
  3  6  1  0
 26 27  1  0
 11 13  1  0
 26 28  1  0
M  END
> <activity_id>
2592870

> <molregno>
453190

> <standard_relation>
=

> <pubmed_id>
18926699

> <chembl_id>
CHEMBL509012

> <full_mwt>
422.62

> <full_molformula>
C20H30N4O2S2

> <canonical_smiles>
CC(C)C1CC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CCN1

> <curated_values>
3.2

> <curated_units>
10'-6cm/min

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   15.9708   -9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7958   -9.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0526   -8.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3833   -8.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7183   -8.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7625   -8.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4813   -8.9423    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1914   -8.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9615   -8.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4696   -8.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0084   -7.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2154   -7.6990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4167   -6.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2417   -6.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6586   -7.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -8.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2833   -8.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4125   -7.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5848   -9.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4772   -6.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8851   -5.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4716   -4.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6457   -4.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2332   -5.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4082   -5.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0
 11 13  1  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  2  3  2  0
 14 16  2  0
  7  8  1  0
  5 17  1  0
  8  9  2  0
 17 18  1  0
  3  4  1  0
 17 19  1  0
  4  5  1  0
 17 20  1  0
 15 21  1  0
  5  1  2  0
  1  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 15 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12  8  1  0
 25 26  1  0
M  END
> <activity_id>
2592868

> <molregno>
453191

> <standard_relation>
=

> <pubmed_id>
18926699

> <chembl_id>
CHEMBL508506

> <full_mwt>
394.57

> <full_molformula>
C18H26N4O2S2

> <canonical_smiles>
CC1NCCCC1C(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1

> <curated_values>
25.0

> <curated_units>
10'-6cm/min

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -4.3500  -16.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250  -16.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682  -15.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375  -15.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026  -15.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583  -15.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395  -15.8423    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294  -15.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593  -15.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488  -15.0558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124  -14.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055  -14.5990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9084  -14.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7360  -16.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3248  -11.5088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123  -12.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615  -10.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0
 11 13  1  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  2  3  2  0
 14 16  2  0
  7  8  1  0
  5 17  1  0
  8  9  2  0
 17 18  1  0
  3  4  1  0
 17 19  1  0
  4  5  1  0
 17 20  1  0
 15 21  1  0
  5  1  2  0
  1  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 15 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12  8  1  0
 23 26  1  0
M  END
> <activity_id>
2592867

> <molregno>
453192

> <standard_relation>
=

> <pubmed_id>
18926699

> <chembl_id>
CHEMBL454645

> <full_mwt>
394.57

> <full_molformula>
C18H26N4O2S2

> <canonical_smiles>
CC1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CN1

> <curated_values>
24.0

> <curated_units>
10'-6cm/min

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    6.6166  -16.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2041  -15.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391  -15.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5833  -15.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022  -15.6215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0123  -15.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823  -15.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2904  -14.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292  -14.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362  -14.3781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2375  -13.4333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0625  -13.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4705  -12.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795  -14.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208  -15.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042  -14.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333  -14.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057  -15.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2980  -12.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7059  -11.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2924  -11.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4665  -11.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0540  -12.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5309  -11.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0
 11 13  1  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  2  3  2  0
 14 16  2  0
  7  8  1  0
  5 17  1  0
  8  9  2  0
 17 18  1  0
  3  4  1  0
 17 19  1  0
  4  5  1  0
 17 20  1  0
 15 21  1  0
  5  1  2  0
  1  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 15 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12  8  1  0
 22 26  1  0
M  END
> <activity_id>
2592866

> <molregno>
453193

> <standard_relation>
=

> <pubmed_id>
18926699

> <chembl_id>
CHEMBL454646

> <full_mwt>
394.57

> <full_molformula>
C18H26N4O2S2

> <canonical_smiles>
CC1CNCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1

> <curated_values>
14.0

> <curated_units>
10'-6cm/min

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -3.6331   -0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -0.9969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783   -0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638   -1.1621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -1.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992   -0.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -1.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439    1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735    0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.2716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131   -0.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0
  6  7  1  0
 14 13  1  1
  2  3  2  0
 13 15  2  0
  7  8  1  0
  5 16  1  0
  8  9  2  0
 16 17  1  0
  3  4  1  0
 16 18  1  0
  4  5  1  0
 16 19  1  0
 14 20  1  0
  5  1  2  0
  1  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 14 23  1  0
 21 22  1  0
 22 23  1  0
 12  8  1  0
 22 24  1  1
 20 25  1  0
 21 25  1  0
 11 26  1  0
 13 26  1  0
M  END
> <activity_id>
2592865

> <molregno>
453257

> <standard_relation>
=

> <pubmed_id>
18926699

> <chembl_id>
CHEMBL455450

> <full_mwt>
394.57

> <full_molformula>
C18H26N4O2S2

> <canonical_smiles>
C[C@H]1CNC[C@@H](C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1

> <curated_values>
10.0

> <curated_units>
10'-6cm/min

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.9481   -2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -2.5479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -1.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -2.7131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -3.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -3.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -2.0135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -1.8079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106   -3.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766   -0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530   -1.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450   -0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0
 11 13  1  0
 13 14  1  0
  6  7  1  0
 15 14  1  6
  2  3  2  0
 14 16  2  0
  7  8  1  0
  5 17  1  0
  8  9  2  0
 17 18  1  0
  3  4  1  0
 17 19  1  0
  4  5  1  0
 17 20  1  0
 15 21  1  0
  5  1  2  0
  1  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 15 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12  8  1  0
 24 26  1  1
M  END
> <activity_id>
2592864

> <molregno>
453258

> <standard_relation>
=

> <pubmed_id>
18926699

> <chembl_id>
CHEMBL452601

> <full_mwt>
394.57

> <full_molformula>
C18H26N4O2S2

> <canonical_smiles>
C[C@H]1CNC[C@H](C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1

> <curated_values>
26.0

> <curated_units>
10'-6cm/min

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.9481   -2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -2.5479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -1.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -2.7131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -3.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -3.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -2.0135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -1.8079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106   -3.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766   -0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530   -1.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450   -0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0
 11 13  1  0
 13 14  1  0
  6  7  1  0
 15 14  1  6
  2  3  2  0
 14 16  2  0
  7  8  1  0
  5 17  1  0
  8  9  2  0
 17 18  1  0
  3  4  1  0
 17 19  1  0
  4  5  1  0
 17 20  1  0
 15 21  1  0
  5  1  2  0
  1  2  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 15 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12  8  1  0
 24 26  1  6
M  END
> <activity_id>
2592863

> <molregno>
453259

> <standard_relation>
=

> <pubmed_id>
18926699

> <chembl_id>
CHEMBL452602

> <full_mwt>
394.57

> <full_molformula>
C18H26N4O2S2

> <canonical_smiles>
C[C@@H]1CNC[C@H](C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)C1

> <curated_values>
4.8

> <curated_units>
10'-6cm/min

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.7708   -4.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708   -5.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829   -6.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -5.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -4.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829   -4.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9087   -6.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9908   -6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7975   -7.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2111   -6.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6599   -5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0317   -6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5157   -6.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3683   -5.5215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1745   -5.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -4.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5086   -4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9558   -4.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552   -4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565   -3.6031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417   -3.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274   -3.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325   -4.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479   -4.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3381   -3.3910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9769   -4.1233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
  1 19  1  0
  3  4  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
 24 19  1  0
  4  5  1  0
 17 25  1  1
 10 12  1  1
 16 26  1  6
M  END
> <activity_id>
2515675

> <molregno>
459212

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL472992

> <full_mwt>
366.42

> <full_molformula>
C17H24F2N6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@@H](F)[C@H](F)C1

> <curated_values>
15.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.7708   -4.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708   -5.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829   -6.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -5.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1949   -4.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829   -4.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9087   -6.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9908   -6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7975   -7.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2111   -6.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6599   -5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0317   -6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5157   -6.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3683   -5.5215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1745   -5.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -4.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5086   -4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9558   -4.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552   -4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565   -3.6031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417   -3.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274   -3.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325   -4.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479   -4.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3381   -3.3910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9769   -4.1233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
  1 19  1  0
  3  4  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
 24 19  1  0
  4  5  1  0
 17 25  1  1
 10 12  1  1
 16 26  1  6
M  END
> <activity_id>
2515675

> <molregno>
459212

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL472992

> <full_mwt>
366.42

> <full_molformula>
C17H24F2N6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@@H](F)[C@H](F)C1

> <curated_values>
15.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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    3.4458   -9.7833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
  1 19  1  0
  3  4  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
 24 19  1  0
  4  5  1  0
 17 25  1  0
 10 12  1  1
 17 26  1  0
  5  6  1  0
 16 27  1  0
 12 13  2  0
 16 28  1  0
M  END
> <activity_id>
2515676

> <molregno>
459213

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL515869

> <full_mwt>
402.4

> <full_molformula>
C17H22F4N6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)(F)C(F)(F)C1

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -2.7542  -10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421  -10.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301  -10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301   -9.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2667   -8.6208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -8.4458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458   -8.5708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -9.7833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
  1 19  1  0
  3  4  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
 24 19  1  0
  4  5  1  0
 17 25  1  0
 10 12  1  1
 17 26  1  0
  5  6  1  0
 16 27  1  0
 12 13  2  0
 16 28  1  0
M  END
> <activity_id>
2515676

> <molregno>
459213

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL515869

> <full_mwt>
402.4

> <full_molformula>
C17H22F4N6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)(F)C(F)(F)C1

> <curated_values>
23.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    7.9250  -10.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9250  -10.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6370  -11.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9984   -9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2277   -9.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  1  0
  4  5  1  0
 10 12  1  1
  5  6  1  0
 12 13  2  0
 12 14  1  0
  7  4  1  1
  1 15  1  0
  7  8  1  0
 15 16  2  0
  1  2  1  0
 16 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 18 19  1  0
  3  4  1  0
 19 20  2  0
 20 15  1  0
 14 21  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 21 22  1  0
 22 23  1  0
 23 14  1  0
M  END
> <activity_id>
2515677

> <molregno>
459214

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL472993

> <full_mwt>
316.41

> <full_molformula>
C16H24N6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC1

> <curated_values>
2.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    7.9250  -10.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6370  -11.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3652  -11.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0
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 18 19  1  0
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 19 20  2  0
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 14 21  1  0
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 10 11  1  0
 21 22  1  0
 22 23  1  0
 23 14  1  0
M  END
> <activity_id>
2515677

> <molregno>
459214

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL472993

> <full_mwt>
316.41

> <full_molformula>
C16H24N6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC1

> <curated_values>
2.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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   -3.3477  -13.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625  -12.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767  -13.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717  -14.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562  -14.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346  -15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400  -14.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694  -14.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766  -13.4800    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 10 12  1  1
  5  6  1  0
 12 13  2  0
 12 14  1  0
  7  4  1  1
  1 15  1  0
  7  8  1  0
 15 16  2  0
  1  2  1  0
 16 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 18 19  1  0
  3  4  1  0
 19 20  2  0
 20 15  1  0
 14 21  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 21 22  1  0
 22 23  1  0
 23 14  1  0
 11  7  1  0
 22 24  1  0
M  END
> <activity_id>
2515678

> <molregno>
459215

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL473188

> <full_mwt>
334.4

> <full_molformula>
C16H23FN6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)C1

> <curated_values>
12.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -2.6333  -14.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333  -15.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213  -15.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093  -15.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093  -14.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213  -14.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954  -15.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134  -16.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933  -16.8488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069  -16.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557  -15.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275  -16.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115  -16.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641  -15.2965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490  -14.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477  -13.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625  -12.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767  -13.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717  -14.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562  -14.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346  -15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400  -14.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694  -14.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766  -13.4800    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 10 12  1  1
  5  6  1  0
 12 13  2  0
 12 14  1  0
  7  4  1  1
  1 15  1  0
  7  8  1  0
 15 16  2  0
  1  2  1  0
 16 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 18 19  1  0
  3  4  1  0
 19 20  2  0
 20 15  1  0
 14 21  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 21 22  1  0
 22 23  1  0
 23 14  1  0
 11  7  1  0
 22 24  1  0
M  END
> <activity_id>
2515678

> <molregno>
459215

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL473188

> <full_mwt>
334.4

> <full_molformula>
C16H23FN6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)C1

> <curated_values>
12.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   10.6993    7.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3907    6.7747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5082    5.8270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3541    4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7543    4.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    6.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401    6.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5497    4.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    2.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7900    6.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6993    6.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9157    5.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    4.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1786    5.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    4.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901    5.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0
  2 24  1  0
  3 24  1  0
  4  5  2  0
  4  6  1  0
  5 16  1  0
  6 17  2  0
  7  9  1  0
  7 22  1  0
  8 10  1  0
  8 22  1  0
  9 23  1  0
 10 23  1  0
 11 12  1  0
 11 21  1  0
 12 24  1  0
 13 18  1  0
 13 25  1  0
 14 21  1  0
 14 24  1  0
 15 25  1  0
 15 26  1  0
 16 20  2  0
 17 20  1  0
 18 26  1  0
 19 21  1  0
 26 19  1  6
 20 22  1  0
 25 23  1  6
M  END
> <activity_id>
2515661

> <molregno>
460014

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL515387

> <full_mwt>
366.42

> <full_molformula>
C17H24F2N6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1

> <curated_values>
13.0

> <curated_units>
Um

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    9.2301    0.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2301   -0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -0.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3681   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4502   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2569   -1.5197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6706   -0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1193   -0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4912   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9753   -1.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8279    0.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6341    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7216    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9682    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4154    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2512    1.7710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513    1.9460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6205    2.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7639    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114   -0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5126    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
  7  4  1  1
  1 15  1  0
 14 16  1  0
  7  8  1  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  3  4  1  0
 18 20  1  0
  8  9  1  0
 18 21  1  0
 15 22  2  0
  9 10  1  0
 10 11  1  0
 22 23  1  0
 23 25  1  0
 24 15  1  0
 11  7  1  0
  4  5  1  0
 24 25  2  0
 10 12  1  1
 25 26  1  0
  5  6  1  0
 26 27  2  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <activity_id>
2515662

> <molregno>
460015

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL475246

> <full_mwt>
405.45

> <full_molformula>
C20H25F2N5O2

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3noc4ccccc34)CC2)CN1)N1CCC(F)(F)C1

> <curated_values>
18.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    9.2301    0.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2301   -0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -0.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3681   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4502   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2569   -1.5197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6706   -0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1193   -0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4912   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9753   -1.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8279    0.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6341    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7216    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9682    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4154    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2512    1.7710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513    1.9460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280    1.9466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6205    2.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7639    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114   -0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5126    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
  7  4  1  1
  1 15  1  0
 14 16  1  0
  7  8  1  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  3  4  1  0
 18 20  1  0
  8  9  1  0
 18 21  1  0
 15 22  2  0
  9 10  1  0
 10 11  1  0
 22 23  1  0
 23 25  1  0
 24 15  1  0
 11  7  1  0
  4  5  1  0
 24 25  2  0
 10 12  1  1
 25 26  1  0
  5  6  1  0
 26 27  2  0
 12 13  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <activity_id>
2515662

> <molregno>
460015

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL475246

> <full_mwt>
405.45

> <full_molformula>
C20H25F2N5O2

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3noc4ccccc34)CC2)CN1)N1CCC(F)(F)C1

> <curated_values>
18.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    9.0125  -11.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125  -12.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7245  -12.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4365  -12.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4365  -11.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7245  -10.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1504  -12.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2324  -13.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0392  -13.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4527  -12.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9015  -12.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733  -12.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7573  -13.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6099  -11.9548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4162  -11.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5035  -10.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7503  -10.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1975  -11.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0333  -10.2167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333  -10.0417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968  -10.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2982  -10.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8691  -10.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742  -10.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5896  -11.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 17 20  1  0
  8  9  1  0
  1 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
  4  5  1  0
 24 25  1  0
 10 12  1  1
 25 26  2  0
 26 21  1  0
M  END
> <activity_id>
2515667

> <molregno>
460084

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL474409

> <full_mwt>
366.42

> <full_molformula>
C17H24F2N6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3cnccn3)CC2)CN1)N1CCC(F)(F)C1

> <curated_values>
9.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    7.5896  -11.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 17 20  1  0
  8  9  1  0
  1 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
  4  5  1  0
 24 25  1  0
 10 12  1  1
 25 26  2  0
 26 21  1  0
M  END
> <activity_id>
2515667

> <molregno>
460084

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL474409

> <full_mwt>
366.42

> <full_molformula>
C17H24F2N6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3cnccn3)CC2)CN1)N1CCC(F)(F)C1

> <curated_values>
9.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   -5.3578  -14.8760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317  -13.4477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  7  4  1  1
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  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 17 20  1  0
  8  9  1  0
  1 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
  4  5  1  0
 24 25  1  0
 10 12  1  1
 25 26  2  0
 26 21  1  0
  5  6  1  0
 24 27  1  0
 12 13  2  0
 27 28  1  0
 27 29  1  0
 12 14  1  0
 27 30  1  0
M  END
> <activity_id>
2515668

> <molregno>
460085

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL474410

> <full_mwt>
433.43

> <full_molformula>
C19H24F5N5O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1

> <curated_values>
16.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   -2.0875  -16.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0
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  1  2  1  0
  1  6  1  0
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 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 17 20  1  0
  8  9  1  0
  1 21  1  0
  9 10  1  0
 21 22  2  0
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 22 23  1  0
 11  7  1  0
 23 24  2  0
  4  5  1  0
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 26 21  1  0
  5  6  1  0
 24 27  1  0
 12 13  2  0
 27 28  1  0
 27 29  1  0
 12 14  1  0
 27 30  1  0
M  END
> <activity_id>
2515668

> <molregno>
460085

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL474410

> <full_mwt>
433.43

> <full_molformula>
C19H24F5N5O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1

> <curated_values>
16.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.8500  -16.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8500  -17.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5620  -17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5948  -18.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 14  1  0
 14 15  1  0
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  1  2  1  0
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 11  7  1  0
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M  END
> <activity_id>
2515669

> <molregno>
460086

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL514011

> <full_mwt>
390.44

> <full_molformula>
C19H24F2N6O

> <canonical_smiles>
N#Cc1cccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)CC1

> <curated_values>
10.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   10.5620  -17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5620  -15.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9879  -17.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0699  -18.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8767  -18.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2902  -17.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7390  -17.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1108  -17.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5948  -18.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4474  -16.9507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2537  -16.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3410  -15.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878  -15.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0350  -16.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8708  -15.2125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1708  -15.0375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1343  -15.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1357  -15.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208  -14.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7066  -15.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7117  -15.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271  -16.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333  -17.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395  -17.9208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 17 20  1  0
  8  9  1  0
  1 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
  4  5  1  0
 24 25  1  0
 10 12  1  1
 25 26  2  0
 26 21  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  3  0
M  END
> <activity_id>
2515669

> <molregno>
460086

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL514011

> <full_mwt>
390.44

> <full_molformula>
C19H24F2N6O

> <canonical_smiles>
N#Cc1cccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)CC1

> <curated_values>
10.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.9625  -21.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625  -22.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6745  -23.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3865  -22.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3865  -21.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6745  -21.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1004  -23.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1824  -23.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9892  -24.1613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4027  -23.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8515  -22.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2233  -23.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7073  -24.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3662  -22.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4535  -21.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1475  -21.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2468  -21.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482  -20.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333  -20.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191  -20.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242  -21.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5396  -21.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 10 12  1  1
  5  6  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
  1 19  1  0
  3  4  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
 24 19  1  0
M  END
> <activity_id>
2515671

> <molregno>
460151

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL473418

> <full_mwt>
330.44

> <full_molformula>
C17H26N6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCCC1

> <curated_values>
5.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.9625  -21.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625  -22.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6745  -23.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3865  -22.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3865  -21.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6745  -21.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1004  -23.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1824  -23.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9892  -24.1613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4027  -23.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8515  -22.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2233  -23.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2468  -21.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482  -20.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333  -20.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191  -20.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242  -21.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5396  -21.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 10 12  1  1
  5  6  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
  1 19  1  0
  3  4  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
 24 19  1  0
M  END
> <activity_id>
2515671

> <molregno>
460151

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL473418

> <full_mwt>
330.44

> <full_molformula>
C17H26N6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCCC1

> <curated_values>
5.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -2.7542    0.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    0.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -1.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4308    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1833    2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1771    0.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    2.3798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  1
  5  6  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
  1 19  1  0
  3  4  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
 24 19  1  0
  4  5  1  0
 17 25  1  6
M  END
> <activity_id>
2515672

> <molregno>
460152

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL473419

> <full_mwt>
348.43

> <full_molformula>
C17H25FN6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@@H](F)C1

> <curated_values>
11.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -2.7542    0.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    0.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2725   -1.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  1
  5  6  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
  1 19  1  0
  3  4  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
 24 19  1  0
  4  5  1  0
 17 25  1  6
M  END
> <activity_id>
2515672

> <molregno>
460152

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL473419

> <full_mwt>
348.43

> <full_molformula>
C17H25FN6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@@H](F)C1

> <curated_values>
11.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.6083    0.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3204    1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7462   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8283   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350   -1.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486   -0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3532   -1.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2058    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0120    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0994    0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7933    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    1.9261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    0.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    2.1381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  1
  5  6  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
  1 19  1  0
  3  4  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
 24 19  1  0
  4  5  1  0
 17 25  1  1
M  END
> <activity_id>
2515673

> <molregno>
460153

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL514623

> <full_mwt>
348.43

> <full_molformula>
C17H25FN6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@H](F)C1

> <curated_values>
8.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.6083    0.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324   -0.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204    1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7462   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8283   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350   -1.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486   -0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8692   -0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3532   -1.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2058    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0120    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0994    0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7933    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    1.9261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    0.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    2.1381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  1
  5  6  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
  1 19  1  0
  3  4  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
 24 19  1  0
  4  5  1  0
 17 25  1  1
M  END
> <activity_id>
2515673

> <molregno>
460153

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL514623

> <full_mwt>
348.43

> <full_molformula>
C17H25FN6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@H](F)C1

> <curated_values>
8.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -2.4750   -4.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -4.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -5.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -4.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -4.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -5.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -6.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -6.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652   -5.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -5.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -6.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -4.8048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -4.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628   -3.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -4.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   -2.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042   -2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -2.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133   -3.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979   -4.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -2.6744    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311   -3.4067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
  1 19  1  0
  3  4  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
 24 19  1  0
  4  5  1  0
 17 25  1  1
 10 12  1  1
 16 26  1  1
M  END
> <activity_id>
2515674

> <molregno>
460154

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL474421

> <full_mwt>
366.42

> <full_molformula>
C17H24F2N6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@@H](F)[C@@H](F)C1

> <curated_values>
3.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -2.4750   -4.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -4.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -5.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -4.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -4.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -5.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -6.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -6.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652   -5.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -5.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -6.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -4.8048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -4.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628   -3.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -4.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   -2.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042   -2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -2.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133   -3.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979   -4.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -2.6744    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311   -3.4067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7  4  1  1
  7  8  1  0
  1  2  1  0
  1  6  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  2  3  1  0
  1 19  1  0
  3  4  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
 24 19  1  0
  4  5  1  0
 17 25  1  1
 10 12  1  1
 16 26  1  1
M  END
> <activity_id>
2515674

> <molregno>
460154

> <standard_relation>
=

> <pubmed_id>
19275964

> <chembl_id>
CHEMBL474421

> <full_mwt>
366.42

> <full_molformula>
C17H24F2N6O

> <canonical_smiles>
O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@@H](F)[C@@H](F)C1

> <curated_values>
3.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -4.3883  -21.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895  -22.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706  -23.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724  -21.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613  -21.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621  -22.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761  -22.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924  -22.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787  -21.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334  -20.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170  -20.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930  -19.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1084  -23.0613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742  -23.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596  -24.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591  -25.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  4  1  1  0
  9 10  1  6
 10 11  1  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  1  2  2  0
  2 15  1  0
  5  4  2  0
  3 16  1  0
  5  9  1  0
 16 17  1  0
  7  8  1  0
  6  7  1  0
 17 18  1  0
M  END
> <activity_id>
2640443

> <molregno>
475702

> <standard_relation>
=

> <pubmed_id>
19414260

> <chembl_id>
CHEMBL481322

> <full_mwt>
262.74

> <full_molformula>
C14H15ClN2O

> <canonical_smiles>
COCc1c(Cl)ccc2c1CC[C@H]2c1ncc[nH]1

> <curated_values>
40.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    5.1767    0.5901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511    1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    1.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212    1.7443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  4  1  0
  4  5  1  0
  7  9  1  1
  9 10  2  0
  4  1  2  0
 10 11  1  0
  1  2  1  0
 11 12  2  0
  2  3  2  0
 12 13  1  0
  3  5  1  0
 13 14  2  0
 14  9  1  0
  5  6  1  0
 10 15  1  0
  6  7  1  0
 15 16  3  0
M  END
> <activity_id>
2640444

> <molregno>
479131

> <standard_relation>
=

> <pubmed_id>
19414260

> <chembl_id>
CHEMBL466046

> <full_mwt>
209.25

> <full_molformula>
C13H11N3

> <canonical_smiles>
N#Cc1ccccc1[C@@H]1Cc2nccn2C1

> <curated_values>
35.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   18.0461   -5.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1202   -4.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8166   -5.1297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8042   -6.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8162   -7.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5420   -7.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5009   -5.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2110   -4.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2002   -4.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4796   -3.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7682   -4.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7826   -4.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
  4  1  2  0
 10 11  1  0
  1  2  1  0
 11 12  2  0
  2  3  2  0
 12 13  1  0
  3  5  1  0
 13 14  2  0
 14  9  1  0
  5  6  1  0
 10 15  1  0
  6  7  1  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  8  4  1  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  7  9  1  1
 19 20  2  0
 20 15  1  0
M  END
> <activity_id>
2640450

> <molregno>
479224

> <standard_relation>
=

> <pubmed_id>
19414260

> <chembl_id>
CHEMBL468711

> <full_mwt>
261.33

> <full_molformula>
C17H15N3

> <canonical_smiles>
c1cncc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1

> <curated_values>
44.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   20.1153  -11.3369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1906  -10.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1228   -9.3813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0
  1  2  1  0
  2  3  2  0
  3  5  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  7  9  1  1
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  1  0
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 17 18  2  0
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 20 15  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 19 25  1  0
 25 21  1  0
M  END
> <activity_id>
2640454

> <molregno>
479287

> <standard_relation>
=

> <pubmed_id>
19414260

> <chembl_id>
CHEMBL513871

> <full_mwt>
353.45

> <full_molformula>
C19H19N3O2S

> <canonical_smiles>
CS(=O)(=O)Nc1cccc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.2263  -17.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  1
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  1  0
  4  1  2  0
 15 16  2  0
  1  2  1  0
 16 17  1  0
  2  3  2  0
 17 18  2  0
  3  5  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  5  6  1  0
 19 21  1  0
  6  7  1  0
 21 22  2  0
  7  8  1  0
 21 23  1  0
  8  4  1  0
 23 24  1  0
M  END
> <activity_id>
2640456

> <molregno>
479289

> <standard_relation>
=

> <pubmed_id>
19414260

> <chembl_id>
CHEMBL466012

> <full_mwt>
317.39

> <full_molformula>
C20H19N3O

> <canonical_smiles>
CNC(=O)c1cccc(-c2ccccc2[C@@H]2Cc3nccn3C2)c1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   18.9435  -17.5113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0
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  1  2  1  0
 16 17  1  0
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 17 18  2  0
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 18 19  1  0
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 19 20  2  0
 20 15  1  0
  5  6  1  0
 13 21  1  0
M  END
> <activity_id>
2640458

> <molregno>
479291

> <standard_relation>
=

> <pubmed_id>
19414260

> <chembl_id>
CHEMBL506744

> <full_mwt>
280.31

> <full_molformula>
C16H13FN4

> <canonical_smiles>
Fc1ccc(-c2cncnc2)c(C2Cc3nccn3C2)c1

> <curated_values>
34.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.3167   -5.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  2  0
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 19 21  2  0
 21 15  1  0
M  END
> <activity_id>
2521687

> <molregno>
480095

> <standard_relation>
=

> <pubmed_id>
19339180

> <chembl_id>
CHEMBL512790

> <full_mwt>
302.76

> <full_molformula>
C15H15ClN4O

> <canonical_smiles>
CC(C)c1n[nH]c2c(=O)[nH]c(Cc3cccc(Cl)c3)nc12

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  8 10  2  0
  2 21  1  0
 10 13  1  0
 21 22  1  0
  2  3  1  0
 22 23  1  0
 12 11  1  0
 22 24  1  0
 11  9  1  0
 22 25  1  0
M  END
> <activity_id>
2521690

> <molregno>
480096

> <standard_relation>
=

> <pubmed_id>
19339180

> <chembl_id>
CHEMBL467282

> <full_mwt>
352.32

> <full_molformula>
C16H15F3N4O2

> <canonical_smiles>
CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OC(F)(F)F)nc12

> <curated_values>
10.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0
  3  4  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  7  8  1  0
 14 17  1  0
 17 18  1  0
  9  8  1  0
 17 19  1  0
  4  5  1  0
 11 20  2  0
  8 10  2  0
  2 21  1  0
 10 13  1  0
 21 22  1  0
  2  3  1  0
 22 23  1  0
 12 11  1  0
 23 24  1  0
 24 25  1  0
 11  9  1  0
 12 13  2  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <activity_id>
2521688

> <molregno>
480167

> <standard_relation>
=

> <pubmed_id>
19339180

> <chembl_id>
CHEMBL466068

> <full_mwt>
397.48

> <full_molformula>
C21H27N5O3

> <canonical_smiles>
CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    3.5554   -3.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -2.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  7  8  1  0
 14 17  1  0
 17 18  1  0
  9  8  1  0
 17 19  1  0
  4  5  1  0
 11 20  2  0
  8 10  2  0
  2 21  1  0
 10 13  1  0
 21 22  1  0
  2  3  1  0
 22 23  1  0
 12 11  1  0
 23 24  1  0
 24 25  1  0
 11  9  1  0
 12 13  2  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1  7  1  0
 16 30  1  0
M  END
> <activity_id>
2521686

> <molregno>
480168

> <standard_relation>
=

> <pubmed_id>
19339180

> <chembl_id>
CHEMBL466474

> <full_mwt>
411.51

> <full_molformula>
C22H29N5O3

> <canonical_smiles>
CC(C)c1nn(C)c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12

> <curated_values>
34.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   15.5252   -4.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8172   -4.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8253   -5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1130   -6.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1239   -6.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4197   -7.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6968   -6.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6826   -6.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912   -5.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9454   -4.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3746   -1.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 10  1  0
 10  1  1  6
  5  6  1  0
 15 16  1  1
  6  7  1  0
 16 17  1  0
  7  8  1  0
 18 17  1  0
  8  9  1  0
 17 19  2  0
 19 22  1  0
 21 20  1  0
 20 18  1  0
 21 22  2  0
  2  3  1  0
 10 11  1  0
  1  2  1  0
 11 12  1  0
  3  4  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 12 13  1  0
 23 26  1  0
  4  5  1  0
 26 27  1  0
 13 14  1  0
 26 28  1  0
  4  9  1  0
 20 29  2  0
M  END
> <activity_id>
2521695

> <molregno>
480169

> <standard_relation>
=

> <pubmed_id>
19339180

> <chembl_id>
CHEMBL513129

> <full_mwt>
403.53

> <full_molformula>
C21H33N5O3

> <canonical_smiles>
CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3OCCN3CCOCC3)nc12

> <curated_values>
6.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -4.6533  -10.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  4  5  1  0
  4  8  1  0
  5  6  1  0
  7  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 13 14  1  0
 14  9  1  0
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 14 15  1  1
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 17 16  1  0
 16 18  2  0
 18 21  1  0
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 23 24  1  0
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 22 25  1  0
 25 26  1  0
 25 27  1  0
 19 28  2  0
  2 29  2  0
  7  6  1  0
M  END
> <activity_id>
2521715

> <molregno>
480170

> <standard_relation>
=

> <pubmed_id>
19339180

> <chembl_id>
CHEMBL466475

> <full_mwt>
400.53

> <full_molformula>
C21H32N6O2

> <canonical_smiles>
CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)CN3CCCC3)nc12

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   10.3582   -9.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8271   -9.1573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3350   -8.4971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6140  -10.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0327  -11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122  -10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8296   -7.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1625  -13.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  7  8  1  0
  9 10  1  0
 10 11  1  0
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 13 14  1  0
 14  9  1  0
  9  1  1  6
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 18 21  1  0
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 23 24  1  0
 24 20  1  0
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 25 26  1  0
 25 27  1  0
 19 28  2  0
  2 29  2  0
  7 30  1  0
  6 30  1  0
M  END
> <activity_id>
2521711

> <molregno>
480235

> <standard_relation>
=

> <pubmed_id>
19339180

> <chembl_id>
CHEMBL466680

> <full_mwt>
415.54

> <full_molformula>
C22H33N5O3

> <canonical_smiles>
CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)CC3CCOCC3)nc12

> <curated_values>
0.75

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   17.2366  -11.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6801  -12.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  7  1  1  6
 12 13  1  1
 13 14  1  0
 15 14  1  0
 14 16  2  0
 16 19  1  0
 18 17  1  0
 17 15  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 17 26  2  0
  2 27  2  0
  5 28  1  0
 28 29  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  6  1  0
  5  6  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <activity_id>
2521712

> <molregno>
480236

> <standard_relation>
=

> <pubmed_id>
19339180

> <chembl_id>
CHEMBL466480

> <full_mwt>
459.6

> <full_molformula>
C23H37N7O3

> <canonical_smiles>
CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)NCCCN3CCOCC3)nc12

> <curated_values>
0.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -5.6607  -19.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  3  1  1  6
  8  9  1  1
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 11 10  1  0
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 14 13  1  0
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 19 20  1  0
 19 21  1  0
 13 22  2  0
  2 23  2  0
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  1  2  1  0
 24 25  2  0
  3  4  1  0
 25 26  1  0
  4  5  1  0
 26 27  2  0
 23 27  1  0
  5  6  1  0
 26 28  1  0
M  END
> <activity_id>
2521705

> <molregno>
480237

> <standard_relation>
=

> <pubmed_id>
19339180

> <chembl_id>
CHEMBL513304

> <full_mwt>
381.48

> <full_molformula>
C20H27N7O

> <canonical_smiles>
Cc1ccc(N[C@@H]2CCCC[C@H]2Cc2nc3c(C(C)C)n[nH]c3c(=O)[nH]2)nn1

> <curated_values>
1.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0
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  8  3  1  0
  3  1  1  6
  8  9  1  1
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 18 14  1  0
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  1  2  1  0
 24 25  2  0
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 25 26  1  0
  4  5  1  0
 26 27  2  0
 23 27  1  0
M  END
> <activity_id>
2521689

> <molregno>
480238

> <standard_relation>
=

> <pubmed_id>
19339180

> <chembl_id>
CHEMBL466481

> <full_mwt>
367.46

> <full_molformula>
C19H25N7O

> <canonical_smiles>
CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncccn3)nc12

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
2565619

> <molregno>
488282

> <standard_relation>
=

> <pubmed_id>
18640038

> <chembl_id>
CHEMBL468176

> <full_mwt>
443.31

> <full_molformula>
C22H17Cl2FN4O

> <canonical_smiles>
Fc1ccc(-c2noc(C3CCN(c4cnc5ccc(Cl)cc5c4)CC3)n2)c(Cl)c1

> <curated_values>
9.95

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -6.0699    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601    1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -0.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951   -0.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    1.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.9364    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    1.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    1.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    2.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    3.2897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036   -2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183   -1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -3.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -3.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627   -3.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596   -0.9380    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    2.3635    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477390

> <molregno>
512456

> <standard_relation>
<

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL456347

> <full_mwt>
639.31

> <full_molformula>
C27H23BrCl2FN3O5

> <canonical_smiles>
O=C(Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl)Nc1ccccc1Br

> <curated_values>
6.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -6.0699    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601    1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -0.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951   -0.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    1.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.9364    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    1.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    1.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    2.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    3.2897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036   -2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183   -1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -3.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -3.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627   -3.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596   -0.9380    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    2.3635    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477390

> <molregno>
512456

> <standard_relation>
<

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL456347

> <full_mwt>
639.31

> <full_molformula>
C27H23BrCl2FN3O5

> <canonical_smiles>
O=C(Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl)Nc1ccccc1Br

> <curated_values>
6.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.9971    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4281    0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7068    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   -0.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8570    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5718   -0.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8563    1.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2859    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9963   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7099    0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7095    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9897    1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2790    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9946   -0.8997    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4231    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1385    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8520    1.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1403    0.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6026    1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7391    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9326    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730    3.3265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7739    0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5584    0.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7297   -0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1145   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2853   -1.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0705   -2.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6852   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5113   -0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2447   -3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -3.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0295   -3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074   -0.9013    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.9861    2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477389

> <molregno>
512457

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL456348

> <full_mwt>
618.89

> <full_molformula>
C28H26BrClFN3O5

> <canonical_smiles>
Cc1cc(NC(=O)Nc2ccccc2Br)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1

> <curated_values>
4.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.9971    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4281    0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7068    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   -0.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8570    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5718   -0.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8563    1.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2859    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9963   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7099    0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7095    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9897    1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2790    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9946   -0.8997    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4231    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1385    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8520    1.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1403    0.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6026    1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7391    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9326    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730    3.3265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7739    0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5584    0.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7297   -0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1145   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2853   -1.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0705   -2.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6852   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5113   -0.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2447   -3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -3.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0295   -3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074   -0.9013    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.9861    2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477389

> <molregno>
512457

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL456348

> <full_mwt>
618.89

> <full_molformula>
C28H26BrClFN3O5

> <canonical_smiles>
Cc1cc(NC(=O)Nc2ccccc2Br)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1

> <curated_values>
4.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -5.3687   -8.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3700   -9.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6570  -10.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -9.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -8.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589   -8.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584  -10.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228  -10.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -9.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939  -10.0605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -8.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -9.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694  -10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -9.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -8.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -8.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710  -10.8868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -8.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5671   -7.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -6.6606    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -9.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -9.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640  -10.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489  -11.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196  -11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049  -12.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196  -11.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457  -10.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792  -13.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666  -13.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640  -13.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850  -10.0619    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
 21 23  1  0
  9 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 12 13  2  0
 25 27  1  1
  1  2  2  0
 23 28  1  1
 13 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  1  0
 14 15  2  0
 30 31  2  0
  3  4  2  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
  4  8  1  0
 33 34  1  0
 16 17  2  0
 34 35  2  0
 35 30  1  0
 17 12  1  0
 13 18  1  0
 36 37  1  0
 36 38  2  0
 33 36  1  0
  8  9  1  0
  2 39  1  0
M  END
> <activity_id>
2477388

> <molregno>
512458

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL458484

> <full_mwt>
557.98

> <full_molformula>
C28H26ClF2N3O5

> <canonical_smiles>
Cc1c(F)cccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <curated_values>
2.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -5.3687   -8.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3700   -9.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6570  -10.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -9.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -8.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589   -8.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584  -10.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228  -10.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -9.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939  -10.0605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -8.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -9.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694  -10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -9.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -8.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -8.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710  -10.8868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -8.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -8.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -8.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2370   -8.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3736   -7.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -7.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -6.6606    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -9.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -9.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640  -10.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489  -11.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196  -11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049  -12.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196  -11.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457  -10.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792  -13.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666  -13.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640  -13.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850  -10.0619    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
 21 23  1  0
  9 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 12 13  2  0
 25 27  1  1
  1  2  2  0
 23 28  1  1
 13 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  1  0
 14 15  2  0
 30 31  2  0
  3  4  2  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
  4  8  1  0
 33 34  1  0
 16 17  2  0
 34 35  2  0
 35 30  1  0
 17 12  1  0
 13 18  1  0
 36 37  1  0
 36 38  2  0
 33 36  1  0
  8  9  1  0
  2 39  1  0
M  END
> <activity_id>
2477388

> <molregno>
512458

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL458484

> <full_mwt>
557.98

> <full_molformula>
C28H26ClF2N3O5

> <canonical_smiles>
Cc1c(F)cccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <curated_values>
2.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.5013   -8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130  -10.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9323   -9.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9292   -8.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110   -8.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2116  -10.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472  -10.1672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3613   -9.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0761  -10.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3606   -8.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7902   -9.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5006  -10.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2142   -9.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2140   -8.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4940   -8.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7834   -8.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4990  -10.9922    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.9274   -8.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6428   -8.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3564   -8.5116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6447   -9.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4370   -7.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5773   -6.7660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2782   -9.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0627   -9.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2340  -10.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6189  -11.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7896  -12.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5749  -12.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1896  -11.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0157  -10.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7491  -13.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1365  -13.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5340  -13.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -8.5164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
 21 23  1  0
  9 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 12 13  2  0
 25 27  1  1
  1  2  2  0
 23 28  1  1
 13 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  1  0
 14 15  2  0
 30 31  2  0
  3  4  2  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
  4  8  1  0
 33 34  1  0
 16 17  2  0
 34 35  2  0
 35 30  1  0
 17 12  1  0
 13 18  1  0
 36 37  1  0
 36 38  2  0
 33 36  1  0
  8  9  1  0
  1 39  1  0
M  END
> <activity_id>
2477387

> <molregno>
512552

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL515348

> <full_mwt>
557.98

> <full_molformula>
C28H26ClF2N3O5

> <canonical_smiles>
Cc1cc(F)ccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <curated_values>
1.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.5013   -8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130  -10.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9323   -9.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9292   -8.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110   -8.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3613   -9.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3606   -8.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7902   -9.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5006  -10.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4990  -10.9922    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   16.6189  -11.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7896  -12.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5749  -12.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1896  -11.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0157  -10.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7491  -13.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1365  -13.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5340  -13.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -8.5164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
 21 23  1  0
  9 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 12 13  2  0
 25 27  1  1
  1  2  2  0
 23 28  1  1
 13 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  1  0
 14 15  2  0
 30 31  2  0
  3  4  2  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
  4  8  1  0
 33 34  1  0
 16 17  2  0
 34 35  2  0
 35 30  1  0
 17 12  1  0
 13 18  1  0
 36 37  1  0
 36 38  2  0
 33 36  1  0
  8  9  1  0
  1 39  1  0
M  END
> <activity_id>
2477387

> <molregno>
512552

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL515348

> <full_mwt>
557.98

> <full_molformula>
C28H26ClF2N3O5

> <canonical_smiles>
Cc1cc(F)ccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <curated_values>
1.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
2477386

> <molregno>
512700

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL457223

> <full_mwt>
557.98

> <full_molformula>
C28H26ClF2N3O5

> <canonical_smiles>
Cc1ccc(F)cc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <curated_values>
2.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
2477386

> <molregno>
512700

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL457223

> <full_mwt>
557.98

> <full_molformula>
C28H26ClF2N3O5

> <canonical_smiles>
Cc1ccc(F)cc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <curated_values>
2.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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    3.8541  -20.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515  -20.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709  -18.2171    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921  -14.9156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477394

> <molregno>
513515

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL456180

> <full_mwt>
578.4

> <full_molformula>
C27H23Cl2F2N3O5

> <canonical_smiles>
O=C(Nc1ccccc1Cl)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <curated_values>
5.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -5.7812  -16.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825  -16.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0695  -17.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502  -16.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532  -16.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714  -15.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353  -17.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212  -16.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064  -17.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219  -16.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923  -16.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819  -17.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683  -16.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9957  -16.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803  -17.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3364  -18.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071  -19.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924  -19.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071  -18.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332  -18.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667  -20.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541  -20.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515  -20.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709  -18.2171    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921  -14.9156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477394

> <molregno>
513515

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL456180

> <full_mwt>
578.4

> <full_molformula>
C27H23Cl2F2N3O5

> <canonical_smiles>
O=C(Nc1ccccc1Cl)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <curated_values>
5.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -5.5015   -8.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5028   -8.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -9.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705   -8.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -8.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -7.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -9.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -8.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -9.3132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -8.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126   -8.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -9.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -8.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -8.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5040  -10.1395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    4.0598   -9.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -9.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160  -10.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867  -11.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7912  -10.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -6.8396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
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  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
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 35 37  2  0
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 14 18  1  0
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  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477396

> <molregno>
513584

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL456814

> <full_mwt>
574.44

> <full_molformula>
C28H26Cl2FN3O5

> <canonical_smiles>
Cc1ccccc1NC(=O)Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <curated_values>
5.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -5.5015   -8.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5028   -8.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -9.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705   -8.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -8.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -7.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -9.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -8.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -9.3132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -8.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126   -8.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -9.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -8.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0598   -9.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
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 34 29  1  0
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 35 36  1  0
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  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477396

> <molregno>
513584

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL456814

> <full_mwt>
574.44

> <full_molformula>
C28H26Cl2FN3O5

> <canonical_smiles>
Cc1ccccc1NC(=O)Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <curated_values>
5.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.8185    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2463    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5282    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9643   -0.2168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6783    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3932   -0.2155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6777    1.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1073    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8177   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5313    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5310    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8111    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1004    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8160   -1.0418    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2445    1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9600    1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6734    1.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9617    0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4241    1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9747    1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5606    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7541    2.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8944    3.1844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953    0.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3799    0.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5511   -0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9360   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1067   -2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8920   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5067   -1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3328   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0662   -3.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4537   -3.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8510   -3.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5287   -1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8075    2.2582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477397

> <molregno>
513585

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL456815

> <full_mwt>
557.98

> <full_molformula>
C28H26ClF2N3O5

> <canonical_smiles>
Cc1ccccc1NC(=O)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <curated_values>
2.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.8185    1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494    0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2463    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5282    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9643   -0.2168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6783    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3932   -0.2155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6777    1.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1073    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8177   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5313    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5310    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8111    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1004    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8160   -1.0418    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2445    1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9600    1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6734    1.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9617    0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4241    1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9747    1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5606    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7541    2.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8944    3.1844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953    0.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3799    0.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5511   -0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9360   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1067   -2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8920   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5067   -1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3328   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0662   -3.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4537   -3.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8510   -3.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5287   -1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8075    2.2582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477397

> <molregno>
513585

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL456815

> <full_mwt>
557.98

> <full_molformula>
C28H26ClF2N3O5

> <canonical_smiles>
Cc1ccccc1NC(=O)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <curated_values>
2.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.1438   -8.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425   -9.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8555   -9.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5748   -9.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717   -8.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535   -8.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2896   -9.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0037   -9.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7185   -9.6570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0030   -8.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4326   -9.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1430   -9.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8566   -9.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8564   -8.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1364   -8.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4258   -8.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414  -10.4833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5698   -8.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2852   -8.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9988   -8.0028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2871   -9.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7493   -8.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3001   -7.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8859   -7.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0794   -7.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   -6.2572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9206   -9.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7051   -9.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8764  -10.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2613  -10.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4320  -11.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2173  -11.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8319  -11.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6580  -10.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3915  -12.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7789  -13.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1763  -12.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8540  -10.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328   -7.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477395

> <molregno>
513586

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL515662

> <full_mwt>
554.02

> <full_molformula>
C29H29ClFN3O5

> <canonical_smiles>
Cc1cc(NC(=O)Nc2ccccc2C)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1

> <curated_values>
1.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.1438   -8.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425   -9.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8555   -9.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5748   -9.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717   -8.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535   -8.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2896   -9.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0037   -9.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7185   -9.6570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0030   -8.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4326   -9.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1430   -9.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8566   -9.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8564   -8.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1364   -8.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4258   -8.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414  -10.4833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5698   -8.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7051   -9.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8764  -10.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2173  -11.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328   -7.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477395

> <molregno>
513586

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL515662

> <full_mwt>
554.02

> <full_molformula>
C29H29ClFN3O5

> <canonical_smiles>
Cc1cc(NC(=O)Nc2ccccc2C)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1

> <curated_values>
1.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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    7.2617  -17.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746  -17.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6940  -17.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6909  -16.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727  -16.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1229  -17.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378  -17.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1222  -16.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5518  -17.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622  -17.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3805  -18.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3365  -20.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9512  -19.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7773  -18.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5107  -20.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8982  -21.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2956  -21.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9733  -18.6938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2520  -15.3922    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477393

> <molregno>
513662

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL456399

> <full_mwt>
594.85

> <full_molformula>
C27H23Cl3FN3O5

> <canonical_smiles>
O=C(Nc1ccccc1Cl)Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <curated_values>
8.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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    7.2617  -17.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746  -17.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6940  -17.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6909  -16.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727  -16.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4088  -17.8671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1229  -17.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378  -17.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1222  -16.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5518  -17.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622  -17.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9759  -17.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5450  -16.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8982  -21.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9733  -18.6938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2520  -15.3922    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
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 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
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  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477393

> <molregno>
513662

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL456399

> <full_mwt>
594.85

> <full_molformula>
C27H23Cl3FN3O5

> <canonical_smiles>
O=C(Nc1ccccc1Cl)Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl

> <curated_values>
8.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -5.4557  -24.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569  -25.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440  -25.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246  -25.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278  -24.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460  -24.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099  -25.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958  -25.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809  -25.6619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965  -24.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 20  1  0
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 12 13  1  0
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 13 14  2  0
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 29 30  2  0
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 31 32  2  0
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M  END
> <activity_id>
2477392

> <molregno>
513663

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL456608

> <full_mwt>
574.44

> <full_molformula>
C28H26Cl2FN3O5

> <canonical_smiles>
Cc1cc(NC(=O)Nc2ccccc2Cl)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1

> <curated_values>
3.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
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    1.6876  -25.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499  -24.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006  -23.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864  -23.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799  -23.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203  -22.2620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212  -25.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057  -25.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770  -26.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618  -26.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326  -27.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178  -27.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324  -27.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0585  -26.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920  -28.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794  -29.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768  -28.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454  -26.4898    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667  -23.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477392

> <molregno>
513663

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL456608

> <full_mwt>
574.44

> <full_molformula>
C28H26Cl2FN3O5

> <canonical_smiles>
Cc1cc(NC(=O)Nc2ccccc2Cl)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1

> <curated_values>
3.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.8046  -24.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033  -25.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163  -25.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2355  -25.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2323  -24.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143  -23.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9504  -25.4154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6644  -25.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3793  -25.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6637  -24.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0934  -25.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8038  -25.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5173  -25.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5170  -24.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7972  -23.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0865  -24.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8020  -26.2404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2305  -23.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9460  -24.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6594  -23.7599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9477  -24.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4100  -24.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9607  -23.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5465  -22.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7400  -22.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8804  -22.0143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5813  -24.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3658  -25.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5371  -25.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9220  -26.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927  -27.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8780  -27.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4926  -27.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3187  -26.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0521  -28.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4396  -28.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8369  -28.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148  -26.2421    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.7935  -22.9405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477391

> <molregno>
513664

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL515819

> <full_mwt>
622.85

> <full_molformula>
C27H23BrClF2N3O5

> <canonical_smiles>
O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl)Nc1ccccc1Br

> <curated_values>
6.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.8046  -24.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033  -25.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163  -25.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2355  -25.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2323  -24.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143  -23.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9504  -25.4154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6644  -25.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3793  -25.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6637  -24.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0934  -25.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8038  -25.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5173  -25.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5170  -24.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7972  -23.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0865  -24.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8020  -26.2404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2305  -23.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9460  -24.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6594  -23.7599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9477  -24.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4100  -24.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9607  -23.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5465  -22.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7400  -22.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8804  -22.0143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5813  -24.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3658  -25.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5371  -25.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9220  -26.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927  -27.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8780  -27.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4926  -27.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3187  -26.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0521  -28.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4396  -28.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8369  -28.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148  -26.2421    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.7935  -22.9405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 19 21  2  0
 20 22  1  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  6  1  1  0
 24 26  1  1
 12 13  1  0
 22 27  1  1
  1  2  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
  7  8  1  0
 12 17  1  0
 35 36  1  0
 35 37  2  0
 32 35  1  0
 14 18  1  0
  3 38  1  0
  8  9  1  0
 15 39  1  0
M  END
> <activity_id>
2477391

> <molregno>
513664

> <standard_relation>
=

> <pubmed_id>
18952443

> <chembl_id>
CHEMBL515819

> <full_mwt>
622.85

> <full_molformula>
C27H23BrClF2N3O5

> <canonical_smiles>
O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl)Nc1ccccc1Br

> <curated_values>
6.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4367  -18.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353  -18.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191  -18.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425  -18.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311  -18.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367  -19.3118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114  -19.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240  -20.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381  -19.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148  -19.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248  -20.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765  -20.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865  -21.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4729  -21.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543  -17.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782  -18.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515  -19.2785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736  -18.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418  -18.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5489  -17.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7794  -17.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7782  -15.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4744  -16.0323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918  -17.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  3 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  1
  4 16  1  6
  3 17  1  1
  6 18  1  0
 18 19  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
  4  5  1  0
 20 22  1  0
 22 23  2  0
  6  7  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
  4  9  1  0
  5 27  1  1
M  END
> <activity_id>
13456341

> <molregno>
573120

> <standard_relation>
=

> <pubmed_id>
24900737

> <chembl_id>
CHEMBL576981

> <full_mwt>
383.5

> <full_molformula>
C16H21N3O4S2

> <canonical_smiles>
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12

> <curated_values>
0.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -5.4667    1.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426    1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
13428675

> <molregno>
573927

> <standard_relation>
=

> <pubmed_id>
23859118

> <chembl_id>
CHEMBL566757

> <full_mwt>
391.52

> <full_molformula>
C24H29N3O2

> <canonical_smiles>
O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 15  5  2  0
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M  END
> <activity_id>
3378284

> <molregno>
581098

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL571860

> <full_mwt>
472.62

> <full_molformula>
C28H38F2N2O2

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1

> <curated_values>
7.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 26  4  1  0
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M  END
> <activity_id>
3378276

> <molregno>
581099

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL572081

> <full_mwt>
482.58

> <full_molformula>
C27H32F2N4O2

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCCCC1

> <curated_values>
72.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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  2 45  1  1
  7 46  1  1
 47 36  1  0
 25 48  1  6
 24 49  1  6
 23 50  1  6
 29 51  1  6
  4 52  1  1
 27 53  1  1
 28 54  1  1
 31 55  1  1
  6 35  1  0
 13  7  1  0
 41 22  1  0
 44 47  1  0
 30 34  1  0
  9 24  1  0
 10 23  1  0
 25 29  1  0
 22 56  1  1
  5 57  1  1
  3 58  1  6
M  END
> <activity_id>
13865887

> <molregno>
581814

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL1751

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <curated_values>
3.89

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 22  4  1  0
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 30 21  1  0
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 35 26  1  0
 36  4  1  0
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 38  8  1  0
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  1 42  1  1
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 44 40  1  0
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 13  7  1  0
 41 22  1  0
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M  END
> <activity_id>
13865891

> <molregno>
581814

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL1751

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <curated_values>
2.55

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 58 65  0  0  1  0  0  0  0  0999 V2000
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 31 55  1  1
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 13  7  1  0
 41 22  1  0
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 30 34  1  0
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 10 23  1  0
 25 29  1  0
 22 56  1  1
  5 57  1  1
  3 58  1  6
M  END
> <activity_id>
13865899

> <molregno>
581814

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL1751

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <curated_values>
12.45

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 58 65  0  0  1  0  0  0  0  0999 V2000
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    9.3417   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  3  5  1  0
  4  3  1  0
  5  1  1  0
  6  2  1  0
  7  2  1  0
  6  8  1  1
  9 28  1  0
 10 27  1  0
 11 32  1  1
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 13  3  1  0
 14 39  1  1
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 21  8  2  0
 22  4  1  0
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 27 15  1  0
 28 16  1  0
 29 20  1  0
 30 21  1  0
 31 17  1  0
  9 32  1  6
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 34 38  1  0
 35 26  1  0
 36  4  1  0
 37  5  1  0
 38  8  1  0
 44 39  1  1
 40 22  1  0
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  1 42  1  1
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 44 40  1  0
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  3 58  1  6
M  END
> <activity_id>
13865903

> <molregno>
581814

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL1751

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <curated_values>
0.19

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  5 57  1  1
  3 58  1  6
M  END
> <activity_id>
13865911

> <molregno>
581814

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL1751

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <curated_values>
1.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    2.9708   -2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -3.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292   -4.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230   -2.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  5  1  0
  4  3  1  0
  5  1  1  0
  6  2  1  0
  7  2  1  0
  6  8  1  1
  9 28  1  0
 10 27  1  0
 11 32  1  1
 12 33  1  1
 13  3  1  0
 14 39  1  1
 15 11  1  0
 16 14  1  0
 17 12  1  0
 18 11  1  0
 19 14  1  0
 20 12  1  0
 21  8  2  0
 22  4  1  0
 23 18  1  0
 24 19  1  0
 25 31  1  0
 26  1  1  0
 27 15  1  0
 28 16  1  0
 29 20  1  0
 30 21  1  0
 31 17  1  0
  9 32  1  6
 10 33  1  6
 34 38  1  0
 35 26  1  0
 36  4  1  0
 37  5  1  0
 38  8  1  0
 44 39  1  1
 40 22  1  0
 41 37  1  0
  1 42  1  1
 43 30  2  0
 44 40  1  0
  2 45  1  1
  7 46  1  1
 47 36  1  0
 25 48  1  6
 24 49  1  6
 23 50  1  6
 29 51  1  6
  4 52  1  1
 27 53  1  1
 28 54  1  1
 31 55  1  1
  6 35  1  0
 13  7  1  0
 41 22  1  0
 44 47  1  0
 30 34  1  0
  9 24  1  0
 10 23  1  0
 25 29  1  0
 22 56  1  1
  5 57  1  1
  3 58  1  6
M  END
> <activity_id>
13865915

> <molregno>
581814

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL1751

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <curated_values>
0.48

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 58 65  0  0  1  0  0  0  0  0999 V2000
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    6.8333   -2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2292   -4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2625   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8250   -1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5000   -3.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5762   -1.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0
  4  3  1  0
  5  1  1  0
  6  2  1  0
  7  2  1  0
  6  8  1  1
  9 28  1  0
 10 27  1  0
 11 32  1  1
 12 33  1  1
 13  3  1  0
 14 39  1  1
 15 11  1  0
 16 14  1  0
 17 12  1  0
 18 11  1  0
 19 14  1  0
 20 12  1  0
 21  8  2  0
 22  4  1  0
 23 18  1  0
 24 19  1  0
 25 31  1  0
 26  1  1  0
 27 15  1  0
 28 16  1  0
 29 20  1  0
 30 21  1  0
 31 17  1  0
  9 32  1  6
 10 33  1  6
 34 38  1  0
 35 26  1  0
 36  4  1  0
 37  5  1  0
 38  8  1  0
 44 39  1  1
 40 22  1  0
 41 37  1  0
  1 42  1  1
 43 30  2  0
 44 40  1  0
  2 45  1  1
  7 46  1  1
 47 36  1  0
 25 48  1  6
 24 49  1  6
 23 50  1  6
 29 51  1  6
  4 52  1  1
 27 53  1  1
 28 54  1  1
 31 55  1  1
  6 35  1  0
 13  7  1  0
 41 22  1  0
 44 47  1  0
 30 34  1  0
  9 24  1  0
 10 23  1  0
 25 29  1  0
 22 56  1  1
  5 57  1  1
  3 58  1  6
M  END
> <activity_id>
13865923

> <molregno>
581814

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL1751

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <curated_values>
8.06

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 58 65  0  0  1  0  0  0  0  0999 V2000
    8.6708   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6833   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8333   -2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0583   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9667   -3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3833   -3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8292   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5042   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3417   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875   -3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5000   -3.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  3  5  1  0
  4  3  1  0
  5  1  1  0
  6  2  1  0
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  6  8  1  1
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 10 27  1  0
 11 32  1  1
 12 33  1  1
 13  3  1  0
 14 39  1  1
 15 11  1  0
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 17 12  1  0
 18 11  1  0
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 21  8  2  0
 22  4  1  0
 23 18  1  0
 24 19  1  0
 25 31  1  0
 26  1  1  0
 27 15  1  0
 28 16  1  0
 29 20  1  0
 30 21  1  0
 31 17  1  0
  9 32  1  6
 10 33  1  6
 34 38  1  0
 35 26  1  0
 36  4  1  0
 37  5  1  0
 38  8  1  0
 44 39  1  1
 40 22  1  0
 41 37  1  0
  1 42  1  1
 43 30  2  0
 44 40  1  0
  2 45  1  1
  7 46  1  1
 47 36  1  0
 25 48  1  6
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 23 50  1  6
 29 51  1  6
  4 52  1  1
 27 53  1  1
 28 54  1  1
 31 55  1  1
  6 35  1  0
 13  7  1  0
 41 22  1  0
 44 47  1  0
 30 34  1  0
  9 24  1  0
 10 23  1  0
 25 29  1  0
 22 56  1  1
  5 57  1  1
  3 58  1  6
M  END
> <activity_id>
13865927

> <molregno>
581814

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL1751

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <curated_values>
0.35

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 58 65  0  0  1  0  0  0  0  0999 V2000
    8.6708   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6833   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8333   -2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0583   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4458   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833   -3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -3.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292   -3.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4375   -5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8292   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875   -4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -4.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3417   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875   -3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6042    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -3.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -4.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2750    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7667   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2625   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -3.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -3.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375   -3.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   -2.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958    1.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750   -0.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125   -4.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708   -4.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -5.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -5.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708   -2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -3.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292   -4.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230   -2.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  5  1  0
  4  3  1  0
  5  1  1  0
  6  2  1  0
  7  2  1  0
  6  8  1  1
  9 28  1  0
 10 27  1  0
 11 32  1  1
 12 33  1  1
 13  3  1  0
 14 39  1  1
 15 11  1  0
 16 14  1  0
 17 12  1  0
 18 11  1  0
 19 14  1  0
 20 12  1  0
 21  8  2  0
 22  4  1  0
 23 18  1  0
 24 19  1  0
 25 31  1  0
 26  1  1  0
 27 15  1  0
 28 16  1  0
 29 20  1  0
 30 21  1  0
 31 17  1  0
  9 32  1  6
 10 33  1  6
 34 38  1  0
 35 26  1  0
 36  4  1  0
 37  5  1  0
 38  8  1  0
 44 39  1  1
 40 22  1  0
 41 37  1  0
  1 42  1  1
 43 30  2  0
 44 40  1  0
  2 45  1  1
  7 46  1  1
 47 36  1  0
 25 48  1  6
 24 49  1  6
 23 50  1  6
 29 51  1  6
  4 52  1  1
 27 53  1  1
 28 54  1  1
 31 55  1  1
  6 35  1  0
 13  7  1  0
 41 22  1  0
 44 47  1  0
 30 34  1  0
  9 24  1  0
 10 23  1  0
 25 29  1  0
 22 56  1  1
  5 57  1  1
  3 58  1  6
M  END
> <activity_id>
13865927

> <molregno>
581814

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL1751

> <full_mwt>
780.95

> <full_molformula>
C41H64O14

> <canonical_smiles>
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

> <curated_values>
0.35

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
    8.4478  -18.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4467  -19.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653  -19.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854  -19.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8826  -18.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1635  -18.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7295  -18.2104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7281  -19.8693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6043  -19.8683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3166  -19.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0324  -19.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7448  -19.4474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4605  -19.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1729  -19.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4639  -20.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8885  -19.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3026  -18.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5936  -18.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4515  -18.6013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1633  -18.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0312  -19.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8557  -19.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  1  0
  2  8  1  0
 16 17  1  0
 17 18  2  0
  4  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  1  0
 20 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 24 26  2  0
 12 13  1  0
 24 27  2  0
M  END
> <activity_id>
3053831

> <molregno>
594041

> <standard_relation>
=

> <pubmed_id>
19648014

> <chembl_id>
CHEMBL607819

> <full_mwt>
432.33

> <full_molformula>
C17H19Cl2N3O4S

> <canonical_smiles>
CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1

> <curated_values>
1.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -1.2936  -24.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775  -24.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353  -24.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514  -24.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642  -24.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780  -24.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903  -24.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874  -23.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662  -22.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569  -23.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996  -22.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163  -23.3496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286  -22.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958  -24.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208  -24.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539  -23.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4804  -21.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027  -21.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984  -22.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7276  -21.8400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840  -20.4152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 12 14  2  0
  3  4  1  0
 12 15  2  0
  1 16  1  0
  7  8  2  0
  8  9  1  0
  4  5  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  1  1  0
  9 10  2  0
 16 20  2  0
 10  5  1  0
  2  3  1  0
 21 22  2  0
  8 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  1  2  1  0
 25 26  2  0
 26 21  1  0
 17 21  1  0
 12 13  1  0
 25 27  1  0
  6  7  1  0
 24 28  1  0
M  END
> <activity_id>
3053834

> <molregno>
594070

> <standard_relation>
=

> <pubmed_id>
19648014

> <chembl_id>
CHEMBL596036

> <full_mwt>
444.34

> <full_molformula>
C18H19Cl2N3O4S

> <canonical_smiles>
CS(=O)(=O)Nc1ccc(OCCN2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1

> <curated_values>
12.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.0234   -4.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -3.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -5.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041   -4.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -3.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -4.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -3.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -2.6881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -3.0962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765   -2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -3.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3691   -3.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134   -1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -2.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964   -3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -2.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5982   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313   -1.4527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327   -3.1109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -3.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519   -4.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -3.9370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342   -3.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -2.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
 12 15  2  0
  7  8  2  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
 10  5  1  0
 20 21  2  0
 21 16  1  0
  1  3  2  0
 16 22  1  0
  8 11  1  0
 17 23  1  0
 24 25  1  0
  5  6  2  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
  6  7  1  0
 12 14  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 19 24  1  0
 27  1  1  0
M  END
> <activity_id>
3053835

> <molregno>
594164

> <standard_relation>
=

> <pubmed_id>
19648014

> <chembl_id>
CHEMBL594417

> <full_mwt>
458.37

> <full_molformula>
C19H21Cl2N3O4S

> <canonical_smiles>
CS(=O)(=O)Nc1ccc(OCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1

> <curated_values>
4.76

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.4042    2.1085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1187    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8332    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312    1.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5448    0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603    1.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577    2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5434    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    3.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980    2.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033    1.3044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042    1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -1.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423    0.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712    0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9707    2.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6867    2.1169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9678    3.3519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5508    3.1169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9754    0.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 11  2  0
  7  8  2  0
 14 16  1  0
  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
  7 27  1  0
  3  4  2  0
 27 28  1  0
 12 13  2  0
 27 29  1  0
 13 14  1  0
 27 30  1  0
 14 15  1  0
  6 31  1  0
M  END
> <activity_id>
3095254

> <molregno>
600358

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL596699

> <full_mwt>
410.42

> <full_molformula>
C20H22F4N4O

> <canonical_smiles>
Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1

> <curated_values>
2.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.7798    2.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4944    2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2088    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2068    1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9205    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6359    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6333    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9191    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0652    2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0652    3.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507    2.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    2.6172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0130    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2789    1.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1039    1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8034    0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7798    1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1157    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4506    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1957    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3738    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1159   -0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7785   -1.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4458   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0179    0.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5468    0.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3464    2.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0623    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7754    2.5694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0652    1.3293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7723    1.7459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 11  2  0
  7  8  2  0
 14 16  1  0
  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
  7 27  1  0
  3  4  2  0
 27 28  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
 14 15  1  0
 28 31  1  0
M  END
> <activity_id>
3095253

> <molregno>
600359

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL596700

> <full_mwt>
408.42

> <full_molformula>
C20H23F3N4O2

> <canonical_smiles>
Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1

> <curated_values>
1.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   -2.6755   -3.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -3.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -4.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -3.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778   -3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -2.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -3.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -2.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4421   -3.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -3.9666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513   -3.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6517   -4.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -4.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048   -4.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -5.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394   -6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -6.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -5.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -5.2458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -2.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068   -3.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001   -3.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -4.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -3.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955   -4.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0
  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
  7 27  1  0
  3  4  2  0
 27 28  1  0
 28 29  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
  7  8  2  0
  6 33  1  0
M  END
> <activity_id>
3095252

> <molregno>
600360

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL599060

> <full_mwt>
426.54

> <full_molformula>
C24H31FN4O2

> <canonical_smiles>
Cn1cnc(C(=O)N(Cc2ccc(F)c(OC3CCCC3)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1

> <curated_values>
0.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.1078   -4.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -4.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2483   -6.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9611   -4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469   -4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933   -4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933   -3.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -4.3038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -4.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -5.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320   -5.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   -6.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -6.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -6.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237   -6.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -6.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -7.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065   -8.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737   -7.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -6.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -6.8583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741   -4.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901   -4.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030   -4.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930   -5.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
 14 16  1  0
  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
  3  4  2  0
 12 13  2  0
  7 27  1  0
 13 14  1  0
 27 28  1  0
 14 15  1  0
 28 29  1  0
 15 11  2  0
 28 30  1  0
M  END
> <activity_id>
3095251

> <molregno>
600424

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL599264

> <full_mwt>
382.51

> <full_molformula>
C22H30N4O2

> <canonical_smiles>
CC(C)Oc1cccc(CN(C(=O)c2cn(C)cn2)[C@H]2C[C@H]3CNC[C@H]3C2)c1

> <curated_values>
2.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   15.6704   -3.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3848   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0993   -3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0972   -3.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8108   -4.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5263   -3.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5237   -3.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8094   -2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9559   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9559   -1.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2413   -3.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5644   -2.6163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9037   -3.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2635   -3.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7092   -2.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
 14 16  1  0
  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
  7 27  1  0
  3  4  2  0
 27 28  1  0
 28 29  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
M  END
> <activity_id>
3095250

> <molregno>
600425

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL603691

> <full_mwt>
408.55

> <full_molformula>
C24H32N4O2

> <canonical_smiles>
Cn1cnc(C(=O)N(Cc2cccc(OC3CCCC3)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1

> <curated_values>
0.262

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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   -2.1193   -8.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
  7 27  1  0
  3  4  2  0
 27 28  1  0
 28 29  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
  7  8  2  0
  6 33  1  0
 14 16  1  0
 33 34  1  0
M  END
> <activity_id>
3095249

> <molregno>
600426

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL603893

> <full_mwt>
438.57

> <full_molformula>
C25H34N4O3

> <canonical_smiles>
COc1ccc(CN(C(=O)c2cn(C)cn2)[C@H]2C[C@H]3CNC[C@H]3C2)cc1OC1CCCC1

> <curated_values>
0.291

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.7917   -8.7507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5063   -8.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0
 14 16  1  0
  8  3  1  0
 17  1  1  1
 17 18  1  0
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 18 21  1  0
 20 19  1  0
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 20 21  1  0
  4  5  1  0
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  2  3  1  0
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 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 28 29  1  0
 13 14  1  0
 29 30  1  0
 14 15  1  0
 29 31  1  0
 15 11  2  0
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M  END
> <activity_id>
3095248

> <molregno>
600427

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL598659

> <full_mwt>
422.45

> <full_molformula>
C21H25F3N4O2

> <canonical_smiles>
CN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1

> <curated_values>
21.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   16.5954   -8.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3098   -8.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0243   -8.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0222   -9.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4513   -9.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8809   -7.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 16  1  0
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 17  1  1  1
 17 18  1  0
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 20 21  1  0
  4  5  1  0
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  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
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  1  2  1  0
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  6  7  1  0
 23 27  1  0
  3  4  2  0
 27 28  1  0
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 13 14  1  0
  7 30  1  0
 14 15  1  0
 30 31  1  0
 15 11  2  0
 30 32  1  0
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 30 33  1  0
M  END
> <activity_id>
3095247

> <molregno>
600498

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL599480

> <full_mwt>
438.47

> <full_molformula>
C22H26F4N4O

> <canonical_smiles>
CCN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(C(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1

> <curated_values>
14.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   -2.4423  -16.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971  -17.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190  -17.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769  -17.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143  -18.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471  -17.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750  -17.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458  -17.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184  -19.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580  -16.2875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533  -14.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693  -15.0416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504  -13.8067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333  -14.0417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
 14 16  1  0
  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
 23 27  1  0
  3  4  2  0
  6 28  1  0
 12 13  2  0
  7 29  1  0
 13 14  1  0
 29 30  1  0
 14 15  1  0
 29 31  1  0
 15 11  2  0
 29 32  1  0
M  END
> <activity_id>
3095246

> <molregno>
600499

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL603695

> <full_mwt>
424.44

> <full_molformula>
C21H24F4N4O

> <canonical_smiles>
CN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(C(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    5.3079  -15.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223  -14.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368  -15.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347  -16.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483  -16.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1638  -16.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6834  -16.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4910  -16.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9010  -15.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3467  -14.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788  -16.5583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
 23 27  1  0
  3  4  2  0
  7 28  1  0
 12 13  2  0
 28 29  1  0
 29 30  1  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
  7  8  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
 14 16  1  0
  6 34  1  0
M  END
> <activity_id>
3095245

> <molregno>
600500

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL599482

> <full_mwt>
440.56

> <full_molformula>
C25H33FN4O2

> <canonical_smiles>
CN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(OC4CCCC4)c3)C(=O)c3cn(C)cn3)C[C@H]2C1

> <curated_values>
10.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   15.4757  -14.6886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1902  -14.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9048  -14.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9027  -15.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164  -15.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3319  -15.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3292  -14.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6150  -14.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7611  -14.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7611  -13.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0466  -14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3695  -14.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7089  -14.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9748  -15.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7998  -15.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4993  -16.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4757  -15.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8115  -15.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1464  -15.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8916  -16.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0697  -16.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8117  -17.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4744  -18.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1416  -17.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2428  -16.7721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0423  -14.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7583  -14.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4714  -14.2652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7612  -15.5053    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4683  -15.0887    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0
  8  3  1  0
 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
 23 27  1  0
  3  4  2  0
  7 28  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 27 30  1  0
 14 15  1  0
 29 31  1  0
 15 11  2  0
 29 32  1  0
  7  8  2  0
 29 33  1  0
M  END
> <activity_id>
3095244

> <molregno>
600501

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL604805

> <full_mwt>
436.48

> <full_molformula>
C22H27F3N4O2

> <canonical_smiles>
CCN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   -3.9130  -21.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985  -20.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840  -21.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861  -22.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725  -22.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570  -22.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597  -21.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739  -20.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275  -20.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275  -20.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17  1  1  1
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
 23 27  1  0
  3  4  2  0
  7 28  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 27 30  1  0
 14 15  1  0
 29 31  1  0
 15 11  2  0
 29 32  1  0
  7  8  2  0
 29 33  1  0
 14 16  1  0
 30 34  1  0
  8  3  1  0
 30 35  1  0
M  END
> <activity_id>
3095243

> <molregno>
600579

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL605540

> <full_mwt>
468.5

> <full_molformula>
C23H28F4N4O2

> <canonical_smiles>
CC(F)CN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1

> <curated_values>
45.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    3.9437  -22.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785  -22.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237  -23.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018  -23.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439  -23.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065  -24.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738  -24.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458  -23.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750  -23.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025  -25.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1742  -20.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901  -21.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860  -25.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6031  -20.7016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8930  -21.9416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000  -21.5250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736  -25.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571  -25.7069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776  -24.4729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542  -24.8833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
 23 27  1  0
  3  4  2  0
  7 28  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 27 30  1  0
 14 15  1  0
 29 31  1  0
 15 11  2  0
 29 32  1  0
  7  8  2  0
 29 33  1  0
 14 16  1  0
 30 34  1  0
  8  3  1  0
 34 35  1  0
 17  1  1  1
 34 36  1  0
 17 18  1  0
 34 37  1  0
M  END
> <activity_id>
3095242

> <molregno>
600580

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL597032

> <full_mwt>
504.48

> <full_molformula>
C23H26F6N4O2

> <canonical_smiles>
Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CCC(F)(F)F)C[C@@H]3C2)c1

> <curated_values>
25.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 40 44  0  0  0  0  0  0  0  0999 V2000
   13.0505  -21.3308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7651  -20.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4796  -21.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4775  -22.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1912  -22.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9067  -22.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9040  -21.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1898  -20.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3359  -20.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3359  -20.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6214  -21.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9443  -20.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2837  -21.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5496  -22.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3746  -22.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0741  -22.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505  -22.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3864  -22.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7213  -22.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4664  -23.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6445  -23.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3866  -24.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0492  -24.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7165  -24.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2886  -23.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8176  -23.4143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0451  -25.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6171  -20.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3331  -21.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3286  -25.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0462  -20.9074    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3360  -22.1475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0431  -21.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6161  -25.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3245  -26.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6076  -27.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6032  -27.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3162  -28.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0352  -27.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0360  -27.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
 23 27  1  0
  3  4  2  0
  7 28  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 27 30  1  0
 14 15  1  0
 29 31  1  0
 15 11  2  0
 29 32  1  0
  7  8  2  0
 29 33  1  0
 14 16  1  0
 30 34  1  0
  8  3  1  0
 30 35  1  0
 17  1  1  1
 35 36  2  0
 17 18  1  0
 36 37  1  0
 37 38  2  0
  1  9  1  0
 38 39  1  0
 18 21  1  0
 39 40  2  0
 40 35  1  0
M  END
> <activity_id>
3095241

> <molregno>
600581

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL597033

> <full_mwt>
528.58

> <full_molformula>
C28H31F3N4O3

> <canonical_smiles>
Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CC(O)c4ccccc4)C[C@@H]3C2)c1

> <curated_values>
8.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   20.1412  -22.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8557  -22.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5701  -22.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5681  -23.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2817  -23.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9971  -23.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9945  -22.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2803  -22.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4267  -22.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4267  -21.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7122  -22.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0352  -22.2288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3746  -22.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6405  -23.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4654  -23.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1650  -24.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1412  -23.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4771  -24.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8119  -24.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5571  -24.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7352  -24.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4773  -25.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1399  -26.0549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8071  -25.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3792  -24.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9083  -24.7833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1358  -26.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7075  -22.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4234  -22.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4193  -27.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1364  -22.2766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4263  -23.5166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1333  -23.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7069  -26.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4153  -28.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7000  -27.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
 23 27  1  0
  3  4  2  0
  7 28  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
 27 30  1  0
 14 15  1  0
 29 31  1  0
 15 11  2  0
 29 32  1  0
  7  8  2  0
 29 33  1  0
 14 16  1  0
 30 34  1  0
  8  3  1  0
 30 35  1  0
 17  1  1  1
 30 36  1  0
M  END
> <activity_id>
3095240

> <molregno>
600582

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL605744

> <full_mwt>
480.53

> <full_molformula>
C24H31F3N4O3

> <canonical_smiles>
Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CC(C)(C)O)C[C@@H]3C2)c1

> <curated_values>
17.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.0040   -1.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186   -1.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330   -1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1447   -2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8601   -2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8575   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1433   -1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -0.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -1.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -2.5043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276   -3.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040   -2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -3.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -3.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -4.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -5.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699   -4.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421   -3.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710   -3.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2865   -1.6917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677   -0.4567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1506   -0.6918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5753   -2.9377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 11  2  0
  7  8  2  0
 14 16  1  0
  8  3  1  0
 17  1  1  6
 17 18  1  0
  1  9  1  0
 18 21  1  0
 20 19  1  0
 19 17  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
  9 11  1  0
 11 12  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 20 25  1  6
  1  2  1  0
 21 26  1  6
  6  7  1  0
  7 27  1  0
  3  4  2  0
 27 28  1  0
 12 13  2  0
 27 29  1  0
 13 14  1  0
 27 30  1  0
 14 15  1  0
  6 31  1  0
M  END
> <activity_id>
3095239

> <molregno>
600662

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL607982

> <full_mwt>
410.42

> <full_molformula>
C20H22F4N4O

> <canonical_smiles>
Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)[C@@H]2C[C@H]3CNC[C@H]3C2)c1

> <curated_values>
0.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.5258    3.6222    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    3.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    3.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    1.9722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    1.1472    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5258    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258    1.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9031    1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    1.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176    0.7347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   -1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706   -1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -2.5974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -2.5974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   -3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -4.5997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  2  7  2  0
  4  3  2  0
  5  4  1  0
  5  6  1  0
  5  8  2  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  6
 10 12  1  0
 13 12  1  0
 13 14  2  0
 13 15  1  0
 19 14  1  0
 15 16  1  0
 15 17  2  0
 18 17  1  0
 19 18  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 24  2  0
 22 23  1  0
 24 23  1  0
 25 23  1  0
 25 26  1  0
 25 30  1  0
 27 26  1  0
 27 28  1  0
 29 28  1  0
 29 30  1  0
M  END
> <activity_id>
13941269

> <molregno>
602271

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL601719

> <full_mwt>
450.35

> <full_molformula>
C21H22Cl2FN5O

> <canonical_smiles>
C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl

> <curated_values>
0.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.5258    3.6222    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    3.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6692    3.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3837    1.9722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2357   -1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9499   -4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -4.5997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  2  7  2  0
  4  3  2  0
  5  4  1  0
  5  6  1  0
  5  8  2  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  6
 10 12  1  0
 13 12  1  0
 13 14  2  0
 13 15  1  0
 19 14  1  0
 15 16  1  0
 15 17  2  0
 18 17  1  0
 19 18  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 24  2  0
 22 23  1  0
 24 23  1  0
 25 23  1  0
 25 26  1  0
 25 30  1  0
 27 26  1  0
 27 28  1  0
 29 28  1  0
 29 30  1  0
M  END
> <activity_id>
13941269

> <molregno>
602271

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL601719

> <full_mwt>
450.35

> <full_molformula>
C21H22Cl2FN5O

> <canonical_smiles>
C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl

> <curated_values>
0.8

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.5258    3.6222    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    3.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    3.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    1.9722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    1.1472    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9031   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1060   -3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  2  7  2  0
  4  3  2  0
  5  4  1  0
  5  6  1  0
  5  8  2  0
  7  8  1  0
  7 10  1  0
  8  9  1  0
 10 11  1  6
 10 12  1  0
 13 12  1  0
 13 14  2  0
 13 15  1  0
 19 14  1  0
 15 16  1  0
 15 17  2  0
 18 17  1  0
 19 18  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 24  2  0
 22 23  1  0
 24 23  1  0
 25 23  1  0
 25 26  1  0
 25 30  1  0
 27 26  1  0
 27 28  1  0
 29 28  1  0
 29 30  1  0
M  END
> <activity_id>
18761142

> <molregno>
602271

> <standard_relation>
=

> <pubmed_id>
28431340

> <chembl_id>
CHEMBL601719

> <full_mwt>
450.35

> <full_molformula>
C21H22Cl2FN5O

> <canonical_smiles>
C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl

> <curated_values>
0.28

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6186   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -4.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -5.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   -4.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6186   -5.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -6.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   -6.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476   -6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1897   -5.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -6.0797    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7772   -4.9527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620   -5.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3331   -7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   -8.5547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3344   -5.6672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0489   -5.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7633   -5.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4778   -5.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7633   -6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 16 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
  8 21  1  0
 10  5  1  0
 21 22  1  0
 21 23  1  0
  3 11  1  0
 21 24  1  0
  2  3  1  0
 20 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 11 13  1  0
 27 28  2  0
  3  6  2  0
 28 29  1  0
 11 14  1  0
 29 30  2  0
  6  7  1  0
 30 31  1  0
 10 15  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
6346930

> <molregno>
602304

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL599523

> <full_mwt>
457.42

> <full_molformula>
C22H21F6N3O

> <canonical_smiles>
OC(CNCCNCc1ccccc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
8.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    3.6186   -6.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4778   -5.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1923   -5.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1923   -6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4778   -6.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7633   -6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 16 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
  8 21  1  0
 10  5  1  0
 21 22  1  0
 21 23  1  0
  3 11  1  0
 21 24  1  0
  2  3  1  0
 20 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 11 13  1  0
 27 28  2  0
  3  6  2  0
 28 29  1  0
 11 14  1  0
 29 30  2  0
  6  7  1  0
 30 31  1  0
 10 15  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
6346930

> <molregno>
602304

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL599523

> <full_mwt>
457.42

> <full_molformula>
C22H21F6N3O

> <canonical_smiles>
OC(CNCCNCc1ccccc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
8.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 41 44  0  0  0  0  0  0  0  0999 V2000
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   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5121    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8109    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9468   -0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4136   -1.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2216   -1.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2510   -9.0307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4306   -4.6661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5256   -7.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7580   -5.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8789   -6.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3691   -7.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5544    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761    3.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  8  9  2  0
 18 20  1  0
  9  4  1  0
 20 21  1  0
  4 38  2  0
 20 22  2  0
  2 10  1  0
 21 23  1  0
 23 24  1  0
 10 11  1  0
 24 25  2  0
  4  5  1  0
 25 26  1  0
 11 12  1  0
 26 27  2  0
 38  2  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
 29 24  1  0
 13 14  2  0
 29 30  1  0
  5  6  1  0
 28 31  1  0
  1  5  2  0
 25 32  1  0
  6  7  2  0
 26 33  1  0
  2  3  2  0
 19 34  1  0
 14 15  1  0
 34 35  1  0
 15 16  1  0
 35 36  1  0
 16 17  2  0
 12 37  1  0
 17 13  1  0
  7  8  1  0
 37 39  1  0
 15 18  1  0
 37 40  1  0
  3  1  1  0
 12 41  1  1
M  END
> <activity_id>
15750607

> <molregno>
602608

> <standard_relation>
=

> <pubmed_id>
26144347

> <chembl_id>
CHEMBL600002

> <full_mwt>
571.62

> <full_molformula>
C30H33F4N5O2

> <canonical_smiles>
CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C(C)C)nn1

> <curated_values>
3.02

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 41 44  0  0  0  0  0  0  0  0999 V2000
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5121    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8109    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9468   -0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4136   -1.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1450   -3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2216   -1.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.3492   -6.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1559   -6.5628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2510   -9.0307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4306   -4.6661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5256   -7.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7580   -5.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8789   -6.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3691   -7.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5544    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761    3.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  8  9  2  0
 18 20  1  0
  9  4  1  0
 20 21  1  0
  4 38  2  0
 20 22  2  0
  2 10  1  0
 21 23  1  0
 23 24  1  0
 10 11  1  0
 24 25  2  0
  4  5  1  0
 25 26  1  0
 11 12  1  0
 26 27  2  0
 38  2  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
 29 24  1  0
 13 14  2  0
 29 30  1  0
  5  6  1  0
 28 31  1  0
  1  5  2  0
 25 32  1  0
  6  7  2  0
 26 33  1  0
  2  3  2  0
 19 34  1  0
 14 15  1  0
 34 35  1  0
 15 16  1  0
 35 36  1  0
 16 17  2  0
 12 37  1  0
 17 13  1  0
  7  8  1  0
 37 39  1  0
 15 18  1  0
 37 40  1  0
  3  1  1  0
 12 41  1  1
M  END
> <activity_id>
15750607

> <molregno>
602608

> <standard_relation>
=

> <pubmed_id>
26144347

> <chembl_id>
CHEMBL600002

> <full_mwt>
571.62

> <full_molformula>
C30H33F4N5O2

> <canonical_smiles>
CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C(C)C)nn1

> <curated_values>
3.02

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 43 47  0  0  0  0  0  0  0  0999 V2000
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5121    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8109    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7580   -5.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3691   -7.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5102    0.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7295    3.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2682    5.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3024    3.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0
  9  4  1  0
 20 21  1  0
  4 38  2  0
 20 22  2  0
  2 10  1  0
 21 23  1  0
 23 24  1  0
 10 11  1  0
 24 25  2  0
  4  5  1  0
 25 26  1  0
 11 12  1  0
 26 27  2  0
 38  2  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
 29 24  1  0
 13 14  2  0
 29 30  1  0
  5  6  1  0
 28 31  1  0
  1  5  2  0
 25 32  1  0
  6  7  2  0
 26 33  1  0
  2  3  2  0
 19 34  1  0
 14 15  1  0
 34 35  1  0
 15 16  1  0
 35 36  1  0
 16 17  2  0
 12 37  1  0
 17 13  1  0
  7  8  1  0
 12 39  1  1
 37 40  1  0
 15 18  1  0
  3  1  1  0
 18 19  1  0
  8  9  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 37  1  0
M  END
> <activity_id>
15750586

> <molregno>
602747

> <standard_relation>
=

> <pubmed_id>
26144347

> <chembl_id>
CHEMBL592646

> <full_mwt>
597.66

> <full_molformula>
C32H35F4N5O2

> <canonical_smiles>
CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CCCC2)nn1

> <curated_values>
0.48

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 43 47  0  0  0  0  0  0  0  0999 V2000
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5121    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8109    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9468   -0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4136   -1.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1653    0.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1630    1.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0241   -2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1450   -3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5167   -2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1282   -3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2216   -1.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6208   -4.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2324   -5.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7240   -5.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3324   -7.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4492   -8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9576   -8.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3492   -6.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1559   -6.5628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2510   -9.0307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4306   -4.6661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5256   -7.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7580   -5.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8789   -6.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3691   -7.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5102    0.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7295    3.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2682    5.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3024    3.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0
  9  4  1  0
 20 21  1  0
  4 38  2  0
 20 22  2  0
  2 10  1  0
 21 23  1  0
 23 24  1  0
 10 11  1  0
 24 25  2  0
  4  5  1  0
 25 26  1  0
 11 12  1  0
 26 27  2  0
 38  2  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
 29 24  1  0
 13 14  2  0
 29 30  1  0
  5  6  1  0
 28 31  1  0
  1  5  2  0
 25 32  1  0
  6  7  2  0
 26 33  1  0
  2  3  2  0
 19 34  1  0
 14 15  1  0
 34 35  1  0
 15 16  1  0
 35 36  1  0
 16 17  2  0
 12 37  1  0
 17 13  1  0
  7  8  1  0
 12 39  1  1
 37 40  1  0
 15 18  1  0
  3  1  1  0
 18 19  1  0
  8  9  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 37  1  0
M  END
> <activity_id>
15750586

> <molregno>
602747

> <standard_relation>
=

> <pubmed_id>
26144347

> <chembl_id>
CHEMBL592646

> <full_mwt>
597.66

> <full_molformula>
C32H35F4N5O2

> <canonical_smiles>
CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CCCC2)nn1

> <curated_values>
0.48

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.3829    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    2.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456    1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9620    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9591    2.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438    3.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771    1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3909    1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1027    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8160    1.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8152    2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0950    3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3847    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159    1.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5277    0.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0922   -0.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6721    3.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5285    3.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2441    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  3  4  1  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
  1  4  1  0
 16 17  2  0
 17 12  1  0
  8  9  1  0
 18  6  1  1
 18 19  1  0
  9 10  2  0
 10  5  1  0
  1  2  1  0
 18 22  1  0
 19  1  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
  8 11  1  0
 22 23  1  6
  5  6  2  0
 21 24  1  1
 11 12  1  0
 20 25  1  6
  2  3  1  0
  9 26  1  0
 12 13  2  0
 15 27  1  0
  6  7  1  0
 27 28  1  0
M  END
> <activity_id>
19142596

> <molregno>
616071

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL1090058

> <full_mwt>
386.44

> <full_molformula>
C22H26O6

> <canonical_smiles>
COc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1

> <curated_values>
5.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
   -5.2152   -7.2482    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318   -6.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651   -5.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -5.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -6.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817   -4.9147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651   -4.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -5.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -6.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -6.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -7.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -7.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -7.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -6.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -6.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -7.8022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -7.7160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -8.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -9.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -3.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -3.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -3.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -4.3595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -5.5689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -5.9814    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  2  2  0
  2  6  1  0
  3  4  2  0
  3  7  1  0
  4  5  1  0
  6  7  2  0
  3  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 19  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 15 20  1  0
 17 21  1  0
 22 21  1  0
 21 23  2  0
 22 25  2  0
 23 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
 26 28  2  0
 12 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <activity_id>
10952949

> <molregno>
619010

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL1090771

> <full_mwt>
520.89

> <full_molformula>
C20H17ClF4N4O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
5.52

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
   -5.2152   -7.2482    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318   -6.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651   -5.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -5.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -6.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817   -4.9147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651   -4.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -5.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -6.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -6.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -7.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -7.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -7.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -6.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -6.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -7.8022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -7.7160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -8.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -9.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -3.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -3.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -3.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -4.3595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -5.5689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -5.9814    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  5  2  2  0
  2  6  1  0
  3  4  2  0
  3  7  1  0
  4  5  1  0
  6  7  2  0
  3  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 19  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 15 20  1  0
 17 21  1  0
 22 21  1  0
 21 23  2  0
 22 25  2  0
 23 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
 26 28  2  0
 12 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <activity_id>
10952949

> <molregno>
619010

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL1090771

> <full_mwt>
520.89

> <full_molformula>
C20H17ClF4N4O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
5.52

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.4961  -20.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961  -20.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067  -21.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173  -20.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173  -20.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067  -19.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5111  -21.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7709  -21.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507  -20.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
 16 17  1  0
  8  9  1  0
 16 18  1  6
  2  3  1  0
 17 19  1  1
  9 10  2  0
 17 20  1  0
  3  4  1  0
 20 21  1  0
 21  3  1  0
 10 11  1  0
  3 22  1  0
  4  5  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
 18 28  1  0
  8 14  1  0
 28 29  2  0
  1  2  1  0
 28 30  1  0
 10 15  1  0
 26 31  1  0
  7  8  2  0
 31 32  1  0
 15 16  1  0
 31 33  1  0
M  END
> <activity_id>
3378281

> <molregno>
682671

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1208874

> <full_mwt>
459.58

> <full_molformula>
C26H35F2N3O2

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N(C)C)c2)CCCCC1

> <curated_values>
39.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 37  0  0  0  0  0  0  0  0999 V2000
   16.6929  -21.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1365  -20.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1365  -20.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8472  -21.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5578  -20.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5578  -20.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8472  -19.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6837  -20.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1151  -20.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
  9 10  1  0
 17 19  1  6
  3  4  1  0
 18 20  1  1
 10 11  2  0
 18 21  1  0
  4  5  1  0
 21 22  1  0
 22  4  1  0
 11 12  1  0
  4 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
 13  8  1  0
 25 26  2  0
  6  7  1  0
 26 27  1  0
 13 14  1  0
 27 28  2  0
 28 23  1  0
 19 29  1  0
  9 15  1  0
 29 30  2  0
  2  3  1  0
 29 31  1  0
 27  1  1  0
 11 16  1  0
  1 32  1  0
  8  9  2  0
  1 33  1  0
 16 17  1  0
  1 34  1  0
  2  7  1  0
 34 35  3  0
M  END
> <activity_id>
3378280

> <molregno>
682731

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1208933

> <full_mwt>
483.6

> <full_molformula>
C28H35F2N3O2

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C#N)c2)CCCCC1

> <curated_values>
58.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.1679  -25.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679  -26.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1659  -27.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0
  1  6  1  0
 16 17  1  0
  8  9  1  0
 16 18  1  6
  2  3  1  0
 17 19  1  1
  9 10  2  0
 17 20  1  0
  3  4  1  0
 20 21  1  0
 21  3  1  0
 10 11  1  0
  3 22  1  0
  4  5  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
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 27 22  1  0
 18 28  1  0
  8 14  1  0
 28 29  2  0
  1  2  1  0
 28 30  1  0
 10 15  1  0
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 31 32  3  0
 26 31  1  0
M  END
> <activity_id>
3378279

> <molregno>
682732

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1208934

> <full_mwt>
441.52

> <full_molformula>
C25H29F2N3O2

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C#N)c2)CCCCC1

> <curated_values>
91.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.5566  -25.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5566  -26.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2716  -26.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2716  -24.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1238  -24.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5461  -26.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 16 18  1  6
  2  3  1  0
 17 19  1  1
  9 10  2  0
 17 20  1  0
  3  4  1  0
 20 21  1  0
 21  3  1  0
 10 11  1  0
  3 22  1  0
  4  5  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
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 27 22  1  0
 18 28  1  0
  8 14  1  0
 28 29  2  0
  1  2  1  0
 28 30  1  0
 10 15  1  0
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  7  8  2  0
 31 32  1  0
 15 16  1  0
 31 33  1  0
  1  6  1  0
 31 34  1  0
 16 17  1  0
 34 35  1  0
M  END
> <activity_id>
3378278

> <molregno>
682733

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1208935

> <full_mwt>
488.62

> <full_molformula>
C28H38F2N2O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)CO)c2)CCCCC1

> <curated_values>
20.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.2516    2.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3991    2.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
 16 18  1  6
  2  3  1  0
 17 19  1  1
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 20 21  1  0
 21  3  1  0
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  4  5  1  0
 22 23  2  0
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 23 24  1  0
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 27 22  1  0
 18 28  1  0
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  1  2  1  0
 28 30  1  0
 10 15  1  0
 26 31  1  0
  7  8  2  0
 31 32  1  0
 15 16  1  0
 31 33  2  0
  1  6  1  0
 31 34  2  0
M  END
> <activity_id>
3378277

> <molregno>
682734

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1208936

> <full_mwt>
494.6

> <full_molformula>
C25H32F2N2O4S

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(S(C)(=O)=O)c2)CCCCC1

> <curated_values>
36.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0
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 17 19  1  1
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 21  3  1  0
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 22 23  2  0
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 12  7  1  0
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 27 22  1  0
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 28 30  1  0
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  1  6  1  0
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 31 32  1  0
 33 34  1  0
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M  END
> <activity_id>
3378275

> <molregno>
682854

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209055

> <full_mwt>
499.63

> <full_molformula>
C27H31F2N3O2S

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-c3cscn3)c2)CCCCC1

> <curated_values>
8.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 21  3  1  0
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 34 35  2  0
 35 31  1  0
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M  END
> <activity_id>
3378274

> <molregno>
682855

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209056

> <full_mwt>
482.58

> <full_molformula>
C27H32F2N4O2

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3ccnc3)c2)CCCCC1

> <curated_values>
19.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.7467  -19.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  3  1  0
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M  END
> <activity_id>
3378273

> <molregno>
682856

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209057

> <full_mwt>
483.56

> <full_molformula>
C26H31F2N5O2

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3nccn3)c2)CCCCC1

> <curated_values>
45.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9822    3.0187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671   -0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7185    3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    3.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209    2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -1.8472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8267    1.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653   -0.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  7  1  0
  6  7  1  0
  3  8  1  0
  7  8  1  0
  4  9  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 16  1  0
  7 22  1  1
  2  3  1  0
  3 23  1  1
  3  4  1  0
  2 24  1  0
 24  6  1  0
M  END
> <activity_id>
3376232

> <molregno>
682869

> <standard_relation>
=

> <pubmed_id>
20663668

> <chembl_id>
CHEMBL1209070

> <full_mwt>
316.83

> <full_molformula>
C18H21ClN2O

> <canonical_smiles>
Cl.c1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1

> <curated_values>
30.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9822    3.0187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671   -0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5017    0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8267    1.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653   -0.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  7  1  0
  6  7  1  0
  3  8  1  0
  7  8  1  0
  4  9  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 16  1  0
  7 22  1  1
  2  3  1  0
  3 23  1  1
  3  4  1  0
  2 24  1  0
 24  6  1  0
M  END
> <activity_id>
3376233

> <molregno>
682869

> <standard_relation>
=

> <pubmed_id>
20663668

> <chembl_id>
CHEMBL1209070

> <full_mwt>
316.83

> <full_molformula>
C18H21ClN2O

> <canonical_smiles>
Cl.c1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1

> <curated_values>
28.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.0135   -4.0750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -8.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -7.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743   -7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7881   -7.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8252   -8.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  7  1  0
  6  7  1  0
  3  8  1  0
  7  8  1  0
  4  9  1  1
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 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 16  1  0
  7 22  1  1
  3 23  1  1
 18 24  1  0
  2  3  1  0
 24 25  1  0
  3  4  1  0
  2 26  1  0
 26  6  1  0
M  END
> <activity_id>
3376234

> <molregno>
682872

> <standard_relation>
=

> <pubmed_id>
20663668

> <chembl_id>
CHEMBL1209073

> <full_mwt>
346.86

> <full_molformula>
C19H23ClN2O2

> <canonical_smiles>
COc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1.Cl

> <curated_values>
24.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   -0.0327  -25.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327  -26.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779  -26.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884  -26.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884  -25.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779  -25.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0382  -26.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395  -26.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0972  -26.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685  -25.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5252  -26.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123  -27.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926  -26.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
 16 18  1  6
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 17 19  1  1
  9 10  2  0
 17 20  1  0
  3  4  1  0
 20 21  1  0
 21  3  1  0
 10 11  1  0
  3 22  1  0
  4  5  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
 18 28  1  0
  8 14  1  0
 28 29  2  0
  1  2  1  0
 28 30  1  0
 31 32  1  0
 10 15  1  0
  7  8  2  0
 15 16  1  0
  1  6  1  0
 16 17  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
 26 31  1  0
M  END
> <activity_id>
3378272

> <molregno>
682905

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209105

> <full_mwt>
486.6

> <full_molformula>
C28H36F2N2O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCCO3)c2)CCCCC1

> <curated_values>
117.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   13.0762  -26.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0762  -26.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7867  -27.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4972  -26.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2168  -27.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
 20 21  1  0
 21  3  1  0
 10 11  1  0
  3 22  1  0
  4  5  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
 18 28  1  0
  8 14  1  0
 28 29  2  0
  1  2  1  0
 28 30  1  0
 31 32  1  0
 10 15  1  0
  7  8  2  0
 15 16  1  0
  1  6  1  0
 16 17  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
 26 31  1  0
M  END
> <activity_id>
3378271

> <molregno>
682906

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209106

> <full_mwt>
486.6

> <full_molformula>
C28H36F2N2O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCOC3)c2)CCCCC1

> <curated_values>
100.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.3000    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    2.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052    1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903    2.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931    2.8900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4200    0.4128    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4342   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    2.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578    0.8493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    1.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    2.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  1  6
  2  3  1  0
 17 19  1  1
  9 10  2  0
 17 20  1  0
  3  4  1  0
 20 21  1  0
 21  3  1  0
 10 11  1  0
  3 22  1  0
  4  5  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
 18 28  1  0
  8 14  1  0
 28 29  2  0
  1  2  1  0
 28 30  1  0
 31 32  1  0
 10 15  1  0
  7  8  2  0
 15 16  1  0
  1  6  1  0
 16 17  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
 26 31  1  0
  8  9  1  0
 35 36  2  0
M  END
> <activity_id>
3378270

> <molregno>
682907

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209107

> <full_mwt>
499.6

> <full_molformula>
C28H35F2N3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCCC3=O)c2)CCCCC1

> <curated_values>
24.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   20.3885   -4.7313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5156   -7.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1630   -7.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9669   -7.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3272   -8.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627   -9.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9651   -8.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0929   -8.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4808   -6.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3099   -6.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7270   -7.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5506   -7.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9606   -6.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333   -6.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7076   -6.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2853   -5.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6878   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2641   -3.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4380   -3.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0385   -4.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617   -5.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6740   -3.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5174   -8.5944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4798   -9.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9836   -6.4504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  4  5  1  0
  7  5  1  0
  7  6  1  0
  3  8  1  0
  7  8  1  0
  4  9  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 16  1  0
 18 22  1  0
  3  2  1  0
  2 23  1  0
 23  6  1  0
  3 25  1  1
  7 24  1  1
M  END
> <activity_id>
3376235

> <molregno>
682924

> <standard_relation>
=

> <pubmed_id>
20663668

> <chembl_id>
CHEMBL1209124

> <full_mwt>
332.83

> <full_molformula>
C18H21ClN2O2

> <canonical_smiles>
Cl.Oc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1

> <curated_values>
4.05

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   20.3885   -4.7313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5156   -7.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1630   -7.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9669   -7.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3272   -8.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627   -9.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9651   -8.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0929   -8.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4808   -6.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3099   -6.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7270   -7.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5506   -7.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9606   -6.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5333   -6.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7076   -6.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2641   -3.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4380   -3.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0385   -4.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617   -5.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6740   -3.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5174   -8.5944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4798   -9.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9836   -6.4504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  4  5  1  0
  7  5  1  0
  7  6  1  0
  3  8  1  0
  7  8  1  0
  4  9  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 16  1  0
 18 22  1  0
  3  2  1  0
  2 23  1  0
 23  6  1  0
  3 25  1  1
  7 24  1  1
M  END
> <activity_id>
3376236

> <molregno>
682924

> <standard_relation>
=

> <pubmed_id>
20663668

> <chembl_id>
CHEMBL1209124

> <full_mwt>
332.83

> <full_molformula>
C18H21ClN2O2

> <canonical_smiles>
Cl.Oc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1

> <curated_values>
3.36

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.5760  -11.0438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1474  -14.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949  -14.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989  -14.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590  -15.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5969  -15.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248  -15.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128  -13.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418  -13.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588  -14.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6704  -11.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936  -12.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1493  -15.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  6  7  1  0
  3  8  1  0
  7  8  1  0
  4  9  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 16  1  0
  7 22  1  6
  3 23  1  6
 18 24  1  0
  2  3  1  0
  2 25  1  0
 25  6  1  0
M  END
> <activity_id>
3376237

> <molregno>
682925

> <standard_relation>
=

> <pubmed_id>
20663668

> <chembl_id>
CHEMBL1209125

> <full_mwt>
332.83

> <full_molformula>
C18H21ClN2O2

> <canonical_smiles>
Cl.Oc1cncc(-c2ccccc2O[C@@H]2C[C@H]3CNC[C@@H]2C3)c1

> <curated_values>
2.66

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   15.1697  -11.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8471  -14.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4946  -13.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2986  -14.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6589  -14.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4943  -15.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966  -15.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4244  -15.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8125  -13.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6416  -13.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588  -14.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8823  -14.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2923  -13.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8651  -12.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0394  -12.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6171  -12.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0195  -11.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957  -10.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7696  -10.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3702  -11.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7933  -12.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8148  -16.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3117  -13.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8622  -11.3496    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489  -15.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  6  7  1  0
  3  8  1  0
  7  8  1  0
  4  9  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 16  1  0
  7 22  1  1
  3 23  1  1
 17 24  1  0
  2  3  1  0
  2 25  1  0
 25  6  1  0
M  END
> <activity_id>
3376238

> <molregno>
682926

> <standard_relation>
=

> <pubmed_id>
20663668

> <chembl_id>
CHEMBL1209126

> <full_mwt>
334.82

> <full_molformula>
C18H20ClFN2O

> <canonical_smiles>
Cl.Fc1ccncc1-c1ccccc1O[C@H]1C[C@@H]2CNC[C@H]1C2

> <curated_values>
13.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   12.7793    1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4899    0.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2003    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2003    1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4899    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2063    0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2031    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6316   -0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6272    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9091    0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0620    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1149    1.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3314    1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6618    1.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  1  6
  2  3  1  0
 17 19  1  1
  9 10  2  0
 17 20  1  0
  3  4  1  0
 20 21  1  0
 21  3  1  0
 10 11  1  0
  3 22  1  0
  4  5  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
 18 28  1  0
  8 14  1  0
 28 29  2  0
  1  2  1  0
 28 30  1  0
 31 32  1  0
 10 15  1  0
  7  8  2  0
 15 16  1  0
  1  6  1  0
 16 17  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
 26 31  1  0
  8  9  1  0
 35 36  2  0
M  END
> <activity_id>
3378269

> <molregno>
682965

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209165

> <full_mwt>
501.57

> <full_molformula>
C27H33F2N3O4

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCOC3=O)c2)CCCCC1

> <curated_values>
22.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.5599   -3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -4.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -4.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -4.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -4.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469   -4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287   -5.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7307   -3.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -2.8575    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5579   -5.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4123   -6.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079   -5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -4.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -3.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -2.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -4.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -4.8984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048   -5.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851   -4.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -3.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -4.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -3.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  1  6
  2  3  1  0
 17 19  1  1
  9 10  2  0
 17 20  1  0
  3  4  1  0
 20 21  1  0
 21  3  1  0
 10 11  1  0
  3 22  1  0
  4  5  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
 18 28  1  0
  8 14  1  0
 28 29  2  0
  1  2  1  0
 28 30  1  0
 31 32  1  0
 10 15  1  0
  7  8  2  0
 15 16  1  0
  1  6  1  0
 16 17  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
 26 31  1  0
  8  9  1  0
 35 36  2  0
M  END
> <activity_id>
3378268

> <molregno>
682966

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209166

> <full_mwt>
500.59

> <full_molformula>
C27H34F2N4O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCNC3=O)c2)CCCCC1

> <curated_values>
7.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   13.5468   -3.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5468   -4.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2620   -5.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9725   -4.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9725   -3.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2620   -3.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455   -4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5442   -5.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578   -5.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733   -5.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9701   -4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2558   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532   -2.9945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -5.4721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919   -5.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4044   -5.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1183   -5.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030   -4.2298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1198   -6.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  1  6
  2  3  1  0
 17 19  1  1
  9 10  2  0
 17 20  1  0
  3  4  1  0
 20 21  1  0
 21  3  1  0
 10 11  1  0
  3 22  1  0
  4  5  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
 18 28  1  0
  8 14  1  0
 28 29  2  0
  1  2  1  0
 28 30  1  0
 31 32  1  0
 10 15  1  0
  7  8  2  0
 15 16  1  0
  1  6  1  0
 16 17  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
 26 31  1  0
  8  9  1  0
 35 36  2  0
M  END
> <activity_id>
3378267

> <molregno>
682967

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209167

> <full_mwt>
498.61

> <full_molformula>
C29H36F2N2O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCCC3=O)c2)CCCCC1

> <curated_values>
51.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   19.4184  -10.8556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6577  -14.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3049  -16.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2350  -15.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6227  -13.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6919  -14.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8492  -12.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 16  1  0
  7 22  1  1
  3 23  1  1
 18 24  1  0
  2  3  1  0
  2 25  1  0
 25  6  1  0
M  END
> <activity_id>
3376239

> <molregno>
682983

> <standard_relation>
=

> <pubmed_id>
20663668

> <chembl_id>
CHEMBL1209183

> <full_mwt>
334.82

> <full_molformula>
C18H20ClFN2O

> <canonical_smiles>
Cl.Fc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1

> <curated_values>
10.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   19.2635  -18.4813    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6430  -21.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2901  -21.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0935  -21.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4535  -22.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2898  -23.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0915  -23.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200  -22.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6070  -21.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4355  -21.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8524  -21.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6754  -21.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0850  -20.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6581  -20.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8330  -20.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4110  -19.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8132  -18.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3897  -18.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5642  -18.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1650  -18.8851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5879  -19.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7993  -17.4088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6414  -17.3957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0511  -16.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6345  -18.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3661  -17.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6449  -22.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6062  -23.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1107  -20.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
  6  7  1  0
  3  8  1  0
  7  8  1  0
  4  9  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 16  1  0
 18 22  1  0
  2  3  1  0
 22 23  1  0
  3  4  1  0
 23 24  1  0
 23 25  2  0
  4  5  1  0
 23 26  2  0
  2 27  1  0
 27  6  1  0
  7 28  1  1
  3 29  1  1
M  END
> <activity_id>
3376240

> <molregno>
682987

> <standard_relation>
=

> <pubmed_id>
20663668

> <chembl_id>
CHEMBL1209187

> <full_mwt>
409.94

> <full_molformula>
C19H24ClN3O3S

> <canonical_smiles>
CS(=O)(=O)Nc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1.Cl

> <curated_values>
1.17

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
   16.9033  -10.4775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3445   -9.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3445  -10.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0550  -10.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7654  -10.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7654   -9.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0550   -8.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -9.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379  -10.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0561  -10.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714  -10.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7683   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0514   -8.4316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6244  -10.9088    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4853  -10.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1978  -10.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9116  -10.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1964   -9.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9131  -11.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6287  -10.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3425  -10.9028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7688  -10.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7657  -11.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4786  -12.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968  -11.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1924  -10.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4743  -10.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9088   -9.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9074   -8.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6272   -9.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6127  -10.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214  -10.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3224   -9.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6084   -9.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8935   -9.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1806   -9.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9806  -10.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 18 20  1  1
 10 11  2  0
 18 21  1  0
  4  5  1  0
 21 22  1  0
 22  4  1  0
 11 12  1  0
  4 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
 13  8  1  0
 25 26  2  0
  6  7  1  0
 26 27  1  0
 13 14  1  0
 27 28  2  0
 28 23  1  0
 19 29  1  0
  9 15  1  0
 29 30  2  0
  2  3  1  0
 29 31  1  0
 27  1  1  0
  1 32  1  0
 11 16  1  0
  8  9  2  0
 16 17  1  0
  2  7  1  0
 17 18  1  0
  1 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  9 10  1  0
 36 37  2  0
 17 19  1  6
 35 38  1  0
 32 38  1  0
M  END
> <activity_id>
3378266

> <molregno>
683022

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209221

> <full_mwt>
525.64

> <full_molformula>
C30H37F2N3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3C(=O)C4CCC3C4)c2)CCCCC1

> <curated_values>
31.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.6419  -15.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419  -16.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570  -16.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675  -16.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675  -15.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570  -14.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590  -15.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603  -16.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467  -16.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314  -16.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344  -15.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487  -15.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514  -14.4804    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738  -16.9577    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129  -16.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004  -16.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864  -16.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4899  -16.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764  -16.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893  -15.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907  -14.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754  -15.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003  -16.5272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157  -16.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243  -16.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244  -15.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090  -15.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4786  -15.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
 17 19  1  1
  9 10  2  0
 17 20  1  0
  3  4  1  0
 20 21  1  0
 21  3  1  0
 10 11  1  0
  3 22  1  0
  4  5  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
 18 28  1  0
  8 14  1  0
 28 29  2  0
  1  2  1  0
 28 30  1  0
 31 32  1  0
 10 15  1  0
  7  8  2  0
 15 16  1  0
  1  6  1  0
 16 17  1  0
  8  9  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 26 31  1  0
 16 18  1  6
 36 37  2  0
M  END
> <activity_id>
3378265

> <molregno>
683023

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209222

> <full_mwt>
513.63

> <full_molformula>
C29H37F2N3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCCCC3=O)c2)CCCCC1

> <curated_values>
11.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   12.7617  -15.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7617  -16.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4722  -16.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827  -16.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827  -15.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4722  -14.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7561  -15.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549  -16.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1884  -16.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4711  -15.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0413  -16.9577    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6147  -16.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6133  -15.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3155  -16.5272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0309  -16.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7394  -16.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7395  -15.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0241  -15.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3088  -15.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5937  -15.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
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  3  4  1  0
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 21  3  1  0
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  4  5  1  0
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 11 12  2  0
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 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
 18 28  1  0
  8 14  1  0
 28 29  2  0
  1  2  1  0
 28 30  1  0
 31 32  1  0
 10 15  1  0
  7  8  2  0
 15 16  1  0
  1  6  1  0
 16 17  1  0
  8  9  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 26 31  1  0
 16 18  1  6
 36 37  2  0
M  END
> <activity_id>
3378264

> <molregno>
683024

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209223

> <full_mwt>
515.6

> <full_molformula>
C28H35F2N3O4

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCOCC3=O)c2)CCCCC1

> <curated_values>
8.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.3885  -25.3250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0609  -28.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079  -28.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112  -28.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712  -29.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076  -30.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094  -29.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378  -29.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247  -27.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532  -27.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701  -28.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931  -28.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027  -27.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758  -27.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507  -27.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287  -26.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309  -25.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075  -24.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820  -24.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828  -25.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057  -26.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272  -30.5511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250  -27.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171  -24.1793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591  -24.1662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687  -23.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523  -25.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837  -24.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626  -29.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
  6  7  1  0
  3  8  1  0
  7  8  1  0
  4  9  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 16  1  0
  7 22  1  6
  3 23  1  6
 18 24  1  0
  2  3  1  0
 24 25  1  0
  3  4  1  0
 25 26  1  0
 25 27  2  0
  4  5  1  0
 25 28  2  0
  2 29  1  0
 29  6  1  0
M  END
> <activity_id>
3376241

> <molregno>
683043

> <standard_relation>
=

> <pubmed_id>
20663668

> <chembl_id>
CHEMBL1209242

> <full_mwt>
409.94

> <full_molformula>
C19H24ClN3O3S

> <canonical_smiles>
CS(=O)(=O)Nc1cncc(-c2ccccc2O[C@@H]2C[C@H]3CNC[C@@H]2C3)c1.Cl

> <curated_values>
0.84

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   15.8885  -25.5750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2266  -29.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8735  -28.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6769  -28.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0367  -29.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733  -30.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6749  -30.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8035  -29.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903  -28.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0187  -28.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4355  -28.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2584  -28.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6680  -28.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2411  -27.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4161  -27.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9942  -26.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3964  -26.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729  -25.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1475  -25.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7483  -26.0657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1712  -26.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927  -30.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6907  -27.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3825  -24.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2244  -24.5765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6340  -23.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2176  -25.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9491  -24.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4760  -23.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2284  -29.9874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  3  8  1  0
  7  8  1  0
  4  9  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 16  1  0
  7 22  1  1
  3 23  1  1
 18 24  1  0
  2  3  1  0
 24 25  1  0
  3  4  1  0
 25 26  1  0
 25 27  2  0
  4  5  1  0
 25 28  2  0
 26 29  1  0
  5  7  1  0
  2 30  1  0
 30  6  1  0
M  END
> <activity_id>
3376242

> <molregno>
683044

> <standard_relation>
=

> <pubmed_id>
20663668

> <chembl_id>
CHEMBL1209243

> <full_mwt>
423.97

> <full_molformula>
C20H26ClN3O3S

> <canonical_smiles>
CCS(=O)(=O)Nc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1.Cl

> <curated_values>
0.44

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.3885    1.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -2.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172   -2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -3.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -4.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160   -4.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873   -3.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -1.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -2.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949    0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183    0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435    0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426    0.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -4.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -1.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    1.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    1.7308    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    2.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738    0.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424    1.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845    2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9623   -3.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  1  0
  7  8  1  0
  4  9  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 16  1  0
  7 22  1  1
  3 23  1  1
 18 24  1  0
  2  3  1  0
 24 25  1  0
  3  4  1  0
 25 26  1  0
 25 27  2  0
  4  5  1  0
 25 28  2  0
 26 29  1  0
  5  7  1  0
 26 30  1  0
  6  7  1  0
  2 31  1  0
 31  6  1  0
M  END
> <activity_id>
3376243

> <molregno>
683045

> <standard_relation>
=

> <pubmed_id>
20663668

> <chembl_id>
CHEMBL1209244

> <full_mwt>
437.99

> <full_molformula>
C21H28ClN3O3S

> <canonical_smiles>
CC(C)S(=O)(=O)Nc1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1.Cl

> <curated_values>
0.56

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.1132  -21.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132  -22.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283  -22.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388  -22.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388  -21.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283  -21.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875  -22.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889  -22.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752  -23.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599  -22.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631  -22.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773  -21.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6023  -23.3060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3152  -23.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3137  -24.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027  -22.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112  -23.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421  -23.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389  -24.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518  -24.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654  -24.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611  -23.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475  -22.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9497  -21.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
 17 19  1  1
  9 10  2  0
 17 20  1  0
  3  4  1  0
 20 21  1  0
 21  3  1  0
 10 11  1  0
  3 22  1  0
  4  5  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
 18 28  1  0
  8 14  1  0
 28 29  2  0
  1  2  1  0
 28 30  1  0
 31 32  1  0
 10 15  1  0
  7  8  2  0
 15 16  1  0
  1  6  1  0
 16 17  1  0
  8  9  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 26 31  1  0
 16 18  1  6
 36 37  2  0
M  END
> <activity_id>
3378263

> <molregno>
683085

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209284

> <full_mwt>
514.62

> <full_molformula>
C28H36F2N4O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCCNC3=O)c2)CCCCC1

> <curated_values>
2.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
   13.3536  -21.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3536  -21.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0642  -22.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2101  -21.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0
 17 20  1  0
  3  4  1  0
 20 21  1  0
 21  3  1  0
 10 11  1  0
  3 22  1  0
  4  5  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
 18 28  1  0
  8 14  1  0
 28 29  2  0
  1  2  1  0
 28 30  1  0
 10 15  1  0
  7  8  2  0
 31 32  1  0
 15 16  1  0
 32 33  1  0
  1  6  1  0
 31 34  1  0
 16 17  1  0
 33 35  1  0
  8  9  1  0
 34 36  1  0
 16 18  1  6
 35 37  1  0
 36 37  1  0
 26 31  1  0
  2  3  1  0
 32 38  2  0
M  END
> <activity_id>
3378262

> <molregno>
683086

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209285

> <full_mwt>
529.63

> <full_molformula>
C29H37F2N3O4

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCCOCC3=O)c2)CCCCC1

> <curated_values>
5.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    0.5735  -28.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886  -29.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  9 10  2  0
 17 20  1  0
  3  4  1  0
 20 21  1  0
 21  3  1  0
 10 11  1  0
  3 22  1  0
  4  5  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
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  8 14  1  0
 28 29  2  0
  1  2  1  0
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 31 32  1  0
 15 16  1  0
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  1  6  1  0
 31 34  1  0
 16 17  1  0
 33 35  1  0
  8  9  1  0
 34 36  1  0
 16 18  1  6
 35 37  1  0
 36 37  1  0
 26 31  1  0
M  END
> <activity_id>
3378261

> <molregno>
683087

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209286

> <full_mwt>
516.63

> <full_molformula>
C29H38F2N2O4

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCOCOC3)c2)CCCCC1

> <curated_values>
138.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   13.6316  -28.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0526  -28.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0526  -27.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
 17 19  1  1
  9 10  2  0
 17 20  1  0
  3  4  1  0
 20 21  1  0
 21  3  1  0
 10 11  1  0
  3 22  1  0
  4  5  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
 18 28  1  0
  8 14  1  0
 28 29  2  0
  1  2  1  0
 28 30  1  0
 10 15  1  0
  7  8  2  0
 31 32  1  0
 15 16  1  0
 32 33  1  0
  1  6  1  0
 31 34  1  0
 16 17  1  0
 33 35  1  0
  8  9  1  0
 34 36  1  0
 16 18  1  6
 35 37  1  0
 36 37  1  0
 26 31  1  0
M  END
> <activity_id>
3378260

> <molregno>
683157

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209355

> <full_mwt>
515.65

> <full_molformula>
C29H39F2N3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CCCOCC3)c2)CCCCC1

> <curated_values>
107.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2179    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3329    1.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  1
 14 17  1  0
  8  9  2  0
 17 18  1  0
 18  1  1  0
  9  4  1  0
  1 19  1  0
  4  5  2  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  1  1  0
 21 22  2  0
  5 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 24 19  1  0
  7 12  1  0
 15 25  1  0
  3  2  1  0
 25 26  2  0
 12 13  1  0
 25 27  1  0
 28 29  1  0
  6  7  2  0
 13 14  1  0
  1  3  1  0
 13 15  1  6
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
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M  END
> <activity_id>
3378259

> <molregno>
683158

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209356

> <full_mwt>
444.52

> <full_molformula>
C25H30F2N2O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCCO3)c2)CC1

> <curated_values>
114.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   14.1585    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 17  1  0
  8  9  2  0
 17 18  1  0
 18  1  1  0
  9  4  1  0
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 19 20  2  0
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 20 21  1  0
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 21 22  2  0
  5 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 24 19  1  0
  7 12  1  0
 15 25  1  0
  3  2  1  0
 25 26  2  0
 12 13  1  0
 25 27  1  0
 28 29  1  0
  6  7  2  0
 13 14  1  0
  1  3  1  0
 13 15  1  6
  7  8  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 23 28  1  0
 14 16  1  1
 28 33  1  0
M  END
> <activity_id>
3378258

> <molregno>
683159

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209357

> <full_mwt>
458.55

> <full_molformula>
C26H32F2N2O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3(C)CCCO3)c2)CC1

> <curated_values>
90.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 14 17  1  0
  8  9  2  0
 17 18  1  0
 18  1  1  0
  9  4  1  0
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  4  5  2  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  2  1  1  0
 21 22  2  0
  5 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 24 19  1  0
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 15 25  1  0
  3  2  1  0
 25 26  2  0
 12 13  1  0
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 28 29  1  0
  6  7  2  0
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 14 16  1  1
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
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M  END
> <activity_id>
3378257

> <molregno>
683160

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209358

> <full_mwt>
458.55

> <full_molformula>
C26H32F2N2O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCCCO3)c2)CC1

> <curated_values>
111.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   13.2866   -5.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7051   -4.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
3378256

> <molregno>
683221

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209418

> <full_mwt>
460.52

> <full_molformula>
C25H30F2N2O4

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3COCCO3)c2)CC1

> <curated_values>
100.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0
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M  END
> <activity_id>
3378255

> <molregno>
683222

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209419

> <full_mwt>
471.55

> <full_molformula>
C26H31F2N3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N3CC4CC3CO4)c2)CC1

> <curated_values>
139.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    0.2180   -4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9331   -2.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827   -3.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839   -4.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2088   -5.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -4.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -4.9822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3568   -6.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703   -5.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659   -4.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -4.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -3.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -2.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -3.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 15  1  0
  7  8  2  0
 15 16  1  0
  1  6  1  0
 16 17  1  0
  8  9  1  0
 16 18  1  6
  2  3  1  0
 17 19  1  1
  9 10  2  0
 17 20  1  0
  3  4  1  0
 20 21  1  0
 21  3  1  0
 10 11  1  0
  3 22  1  0
  4  5  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
 18 28  1  0
  8 14  1  0
 28 29  2  0
  1  2  1  0
 28 30  1  0
M  END
> <activity_id>
3378283

> <molregno>
683700

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1208803

> <full_mwt>
416.51

> <full_molformula>
C24H30F2N2O2

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccccc2)CCCCC1

> <curated_values>
31.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.4015   -3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4015   -4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1120   -5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8225   -4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8225   -3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1120   -3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3948   -5.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6857   -5.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3996   -5.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5360   -5.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9704   -3.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9689   -3.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6843   -4.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9605   -5.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6759   -5.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
  1  6  1  0
 16 17  1  0
  8  9  1  0
 16 18  1  6
  2  3  1  0
 17 19  1  1
  9 10  2  0
 17 20  1  0
  3  4  1  0
 20 21  1  0
 21  3  1  0
 10 11  1  0
  3 22  1  0
  4  5  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
 18 28  1  0
  8 14  1  0
 28 29  2  0
  1  2  1  0
 28 30  1  0
 10 15  1  0
 26 31  1  0
  7  8  2  0
 31 32  1  0
M  END
> <activity_id>
3378282

> <molregno>
683701

> <standard_relation>
=

> <pubmed_id>
20634069

> <chembl_id>
CHEMBL1209893

> <full_mwt>
444.57

> <full_molformula>
C26H34F2N2O2

> <canonical_smiles>
CCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1

> <curated_values>
11.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
   20.5417  -17.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2583  -18.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3917  -17.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5375  -17.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6833  -18.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3958  -17.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9708  -17.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9375  -14.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6708  -16.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8292  -19.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2583  -19.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8292  -18.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2292  -14.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1000  -16.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1125  -19.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5417  -19.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9625  -17.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8042  -15.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1083  -18.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2333  -15.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1125  -20.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5042  -14.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8250  -16.6583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5292  -16.2417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2542  -16.6542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.6500  -13.7292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.6542  -14.5583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.9292  -13.3250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4000  -19.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8125  -17.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7958  -14.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8208  -17.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  9  1  0
  4  1  1  0
  5  7  2  0
  6  5  1  0
  7  2  1  0
  8 13  1  0
  9 19  2  0
 10 12  2  0
 11  2  1  0
 12  1  1  0
 13 24  1  0
 14  3  2  0
 15 10  1  0
 16 14  1  0
 17 20  2  0
 18 10  1  0
 19  7  1  0
 20 16  1  0
 21  6  2  0
 22 17  1  0
 23 15  2  0
 24 33  2  0
 25  4  1  0
 26  4  1  0
 27  4  1  0
 28  8  1  0
 29  8  1  0
 30  8  1  0
 31 15  1  0
 32 14  1  0
 33 20  1  0
 34 21  1  0
 11 18  2  0
  6  3  1  0
 32 34  2  0
 13 22  2  0
M  END
> <activity_id>
3404399

> <molregno>
686255

> <standard_relation>
=

> <pubmed_id>
20615696

> <chembl_id>
CHEMBL1214402

> <full_mwt>
479.34

> <full_molformula>
C20H11F6N7O

> <canonical_smiles>
NC(=O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1

> <curated_values>
34.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
   14.1194   -5.6690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1194   -4.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4064   -4.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3222   -3.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5154   -3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0998   -4.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6505   -4.7690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8515   -7.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8520   -8.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5609   -8.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5609   -6.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1389   -8.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1389   -9.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2744   -7.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2719   -8.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9838   -8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6950   -8.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6933   -7.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9810   -6.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9810   -6.0910    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4123   -8.5583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4064   -6.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1194   -7.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4064   -6.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8366   -6.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5496   -7.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2627   -6.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5496   -8.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8366   -6.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8366   -4.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4275   -7.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119   -6.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116   -8.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9953   -8.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930   -7.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012   -7.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140   -7.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049   -8.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 10 16  1  0
 15 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 18 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  1
 30  1  1  0
  2 31  2  0
 13 32  1  0
  1  2  1  0
 32 33  2  0
 33 36  1  0
  2  3  1  0
 35 34  1  0
 34 13  2  0
 35 36  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 35  1  0
M  END
> <activity_id>
3423321

> <molregno>
688723

> <standard_relation>
=

> <pubmed_id>
20655213

> <chembl_id>
CHEMBL1222288

> <full_mwt>
586.45

> <full_molformula>
C27H21Cl2N3O6S

> <canonical_smiles>
O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1

> <curated_values>
0.34

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
   14.1194   -5.6690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1194   -4.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4064   -4.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3222   -3.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5154   -3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0998   -4.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6505   -4.7690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8515   -7.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8520   -8.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5609   -8.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5609   -6.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1389   -8.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224   -8.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1389   -9.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2744   -7.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2719   -8.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9838   -8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6950   -8.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6933   -7.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9810   -6.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9810   -6.0910    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4123   -8.5583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4064   -6.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1194   -7.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4064   -6.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8366   -6.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5496   -7.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2627   -6.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5496   -8.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8366   -6.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8366   -4.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4275   -7.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119   -6.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116   -8.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9953   -8.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930   -7.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012   -7.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140   -7.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049   -8.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 10 16  1  0
 15 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 18 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  1
 30  1  1  0
  2 31  2  0
 13 32  1  0
  1  2  1  0
 32 33  2  0
 33 36  1  0
  2  3  1  0
 35 34  1  0
 34 13  2  0
 35 36  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 35  1  0
M  END
> <activity_id>
3423321

> <molregno>
688723

> <standard_relation>
=

> <pubmed_id>
20655213

> <chembl_id>
CHEMBL1222288

> <full_mwt>
586.45

> <full_molformula>
C27H21Cl2N3O6S

> <canonical_smiles>
O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1

> <curated_values>
0.34

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 41 45  0  0  0  0  0  0  0  0999 V2000
   20.5876  -11.8766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5876  -11.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8746  -10.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7905   -9.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9837   -9.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5682  -10.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187  -10.9766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3201  -13.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3206  -14.3584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0294  -14.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0294  -13.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6076  -14.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8912  -14.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6076  -15.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7428  -13.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7404  -14.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4522  -14.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1634  -14.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1616  -13.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4493  -13.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4493  -12.2985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8804  -14.7657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8746  -13.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5876  -13.5283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8746  -12.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3047  -13.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0177  -13.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7306  -13.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0177  -14.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3047  -12.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3047  -10.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8962  -13.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1806  -13.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1804  -14.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4642  -14.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4620  -13.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702  -13.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1831  -13.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738  -14.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4436  -13.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1538  -13.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 16  1  0
 15 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 18 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  1
 30  1  1  0
  2 31  2  0
 13 32  1  0
  1  2  1  0
 32 33  2  0
 33 36  1  0
  2  3  1  0
 35 34  1  0
 34 13  2  0
 35 36  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 35  1  0
  8  9  1  0
 28 40  1  0
  8 11  1  0
 40 41  1  0
M  END
> <activity_id>
3423323

> <molregno>
688726

> <standard_relation>
=

> <pubmed_id>
20655213

> <chembl_id>
CHEMBL1222291

> <full_mwt>
614.51

> <full_molformula>
C29H25Cl2N3O6S

> <canonical_smiles>
CCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2

> <curated_values>
8.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 41 45  0  0  0  0  0  0  0  0999 V2000
   20.5876  -11.8766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5876  -11.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8746  -10.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7905   -9.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9837   -9.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5682  -10.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187  -10.9766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3201  -13.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3206  -14.3584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0294  -14.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0294  -13.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6076  -14.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8912  -14.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6076  -15.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7428  -13.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7404  -14.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4522  -14.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1634  -14.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1616  -13.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4493  -13.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4493  -12.2985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8804  -14.7657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8746  -13.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5876  -13.5283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8746  -12.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3047  -13.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0177  -13.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7306  -13.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0177  -14.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3047  -12.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3047  -10.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8962  -13.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1806  -13.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1804  -14.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4642  -14.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4620  -13.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702  -13.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1831  -13.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738  -14.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4436  -13.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1538  -13.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 16  1  0
 15 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 18 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 26 30  1  1
 30  1  1  0
  2 31  2  0
 13 32  1  0
  1  2  1  0
 32 33  2  0
 33 36  1  0
  2  3  1  0
 35 34  1  0
 34 13  2  0
 35 36  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 35  1  0
  8  9  1  0
 28 40  1  0
  8 11  1  0
 40 41  1  0
M  END
> <activity_id>
3423323

> <molregno>
688726

> <standard_relation>
=

> <pubmed_id>
20655213

> <chembl_id>
CHEMBL1222291

> <full_mwt>
614.51

> <full_molformula>
C29H25Cl2N3O6S

> <canonical_smiles>
CCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2

> <curated_values>
8.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.1583   -6.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -6.7451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -7.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -7.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -6.7451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -6.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -8.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -8.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207   -9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277   -8.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -8.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8332  -11.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644  -10.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832  -11.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113   -5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7270   -5.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498   -5.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1394   -4.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081  -11.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7269  -11.7837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518  -11.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206  -12.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  4 11  1  0
  6  9  2  0
 14 17  1  0
  5  7  1  0
 17 18  2  0
  7  8  2  0
 17 19  1  0
  8  9  1  0
 19 20  1  0
  4  5  1  0
 10 21  1  0
  8 10  1  0
 21 22  1  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
  5  1  1  0
  6  1  1  0
 11 12  2  0
 20 25  1  0
  2  3  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
 26 28  1  0
M  END
> <activity_id>
6300932

> <molregno>
689647

> <standard_relation>
=

> <pubmed_id>
21705219

> <chembl_id>
CHEMBL1223203

> <full_mwt>
378.48

> <full_molformula>
C21H26N6O

> <canonical_smiles>
CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1

> <curated_values>
2.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    1.2381  -16.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0
  3  7  1  0
 15 16  1  0
 22  5  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  1  2  1  0
 18 19  2  0
  8  9  2  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 21 16  1  0
  9 10  1  0
  3  4  1  0
 18 23  1  0
 10 11  2  0
 23 24  1  0
 25 26  1  0
  4  5  1  0
 11 12  1  0
 22  1  1  0
 12 13  2  0
 13  8  1  0
 26 27  2  0
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 28 29  2  0
 29 25  1  0
 19 25  1  0
  2  6  2  0
 28 30  1  0
 11 14  1  0
  7 31  1  1
M  END
> <activity_id>
19142591

> <molregno>
690605

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL1224151

> <full_mwt>
419.5

> <full_molformula>
C25H26FN3O2

> <canonical_smiles>
COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   19.7750   -0.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0
 15 11  1  0
 15 16  2  0
  3  4  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
  9  5  1  0
  1 20  1  0
  5  1  1  0
 20 21  1  0
  7 10  1  0
 21 22  2  0
  5  6  2  0
 22 23  1  0
  3 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 26 21  1  0
  2  3  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
  1  2  2  0
 27 29  2  0
 13 14  2  0
 27 30  2  0
M  END
> <activity_id>
3506991

> <molregno>
706535

> <standard_relation>
=

> <pubmed_id>
20822905

> <chembl_id>
CHEMBL1257534

> <full_mwt>
419.47

> <full_molformula>
C20H17N7O2S

> <canonical_smiles>
Cn1ncc2c(Nc3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21

> <curated_values>
0.37

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
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  3 11  1  0
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 13 14  2  0
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  1 20  1  0
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 22 23  1  0
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 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  2  0
M  END
> <activity_id>
3506997

> <molregno>
706536

> <standard_relation>
=

> <pubmed_id>
20822905

> <chembl_id>
CHEMBL1257535

> <full_mwt>
420.45

> <full_molformula>
C20H16N6O3S

> <canonical_smiles>
Cn1ncc2c(Oc3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21

> <curated_values>
2.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.9674   -8.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  7  8  1  0
  8  9  2  0
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 26 28  2  0
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  1 20  1  0
M  END
> <activity_id>
3507003

> <molregno>
706654

> <standard_relation>
=

> <pubmed_id>
20822905

> <chembl_id>
CHEMBL1257652

> <full_mwt>
404.46

> <full_molformula>
C20H16N6O2S

> <canonical_smiles>
Cn1ncc2c(-c3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21

> <curated_values>
31.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   15.8677  -10.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5838  -11.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3003  -10.9007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2990  -10.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9154   -9.5213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7547   -8.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7214   -9.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5838  -12.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8689  -12.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8684  -13.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5842  -13.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2991  -12.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3064  -13.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0923  -13.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5708  -12.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0804  -12.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1551   -9.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1551   -8.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8723   -8.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8726   -7.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1559   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4390   -7.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4424   -8.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1559   -6.3651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9791   -6.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1559   -5.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3313   -6.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 16  1  0
 15 11  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
  1 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  2  0
M  END
> <activity_id>
3507009

> <molregno>
706655

> <standard_relation>
=

> <pubmed_id>
20822905

> <chembl_id>
CHEMBL1257653

> <full_mwt>
419.47

> <full_molformula>
C21H17N5O3S

> <canonical_smiles>
Cn1ncc2c(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3cccc4[nH]ncc34)nc21

> <curated_values>
13.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 40 44  0  0  0  0  0  0  0  0999 V2000
   -2.6020   -5.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866   -6.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -5.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -4.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -4.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -5.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -6.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -6.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -6.7701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -5.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -8.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -7.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -6.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -6.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6522   -6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -6.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187   -6.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -6.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -7.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879   -7.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -8.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -7.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -8.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833   -8.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -3.1353    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -4.2314    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2804   -4.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
  3  4  1  0
 18 19  1  0
  8  9  1  0
 19 20  2  0
  2 31  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
 22 17  1  0
  9 30  1  0
  4  5  2  0
 23 24  2  0
  5  1  1  0
 24 25  1  0
 25 26  2  0
 30 11  1  0
 26 27  1  0
 11 12  1  0
 27 28  2  0
 28 23  1  0
  1 23  1  0
 12 13  1  0
  7 29  1  1
 13  9  1  0
  3  6  1  0
 13 14  1  6
 29 32  1  0
 14 15  1  0
 32 33  2  0
 31  3  2  0
 32 34  1  0
  6  7  1  0
 34 35  1  0
 15 18  1  0
 34 36  1  0
 17 16  1  0
 34 37  1  0
 16 14  2  0
 21 38  1  0
  1  2  2  0
 20 39  1  0
  7  8  1  0
  6 40  1  6
M  END
> <activity_id>
10873267

> <molregno>
708212

> <standard_relation>
=

> <pubmed_id>
22444683

> <chembl_id>
CHEMBL1259194

> <full_mwt>
578.54

> <full_molformula>
C31H33Cl2N5O2

> <canonical_smiles>
C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](NC(=O)C(C)(C)N)C(=O)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1

> <curated_values>
2.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
    5.4902   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891   -6.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039   -6.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203   -6.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175   -5.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021   -4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304   -4.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464   -5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3469   -6.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588   -6.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742   -6.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730   -5.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566   -4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0525   -4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4874   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2020   -5.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3335   -8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8792   -7.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8792   -8.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975   -6.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9113   -6.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266   -6.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237   -5.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9093   -4.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755   -4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -6.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -6.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365   -4.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3418   -6.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0526   -5.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0555   -6.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 17 19  1  0
  4  5  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 17 22  1  0
  6  1  1  0
 22 23  1  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 16 25  2  0
 10 11  1  0
 25 26  1  0
 11 12  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 16  1  0
 13 14  2  0
  1 30  1  0
  5  7  1  0
 30 31  1  0
 12 15  2  0
  2 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  1  0
 28 34  1  0
  7  8  2  0
 27 35  1  0
 10 17  1  0
 34 36  1  0
  8  9  1  0
 35 37  1  0
M  END
> <activity_id>
15075053

> <molregno>
710931

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL1271676

> <full_mwt>
531.54

> <full_molformula>
C27H34NO8P

> <canonical_smiles>
CCOP(=O)(OCC)N1C/C(=C\c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1

> <curated_values>
62.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
    5.4902   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891   -6.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039   -6.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203   -6.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175   -5.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021   -4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304   -4.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464   -5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3469   -6.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588   -6.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742   -6.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730   -5.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566   -4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0525   -4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4874   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2020   -5.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0500   -8.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6237   -5.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7757   -4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755   -4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -6.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -6.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365   -4.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0526   -5.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0555   -6.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 17 19  1  0
  4  5  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 17 22  1  0
  6  1  1  0
 22 23  1  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 16 25  2  0
 10 11  1  0
 25 26  1  0
 11 12  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 16  1  0
 13 14  2  0
  1 30  1  0
  5  7  1  0
 30 31  1  0
 12 15  2  0
  2 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  1  0
 28 34  1  0
  7  8  2  0
 27 35  1  0
 10 17  1  0
 34 36  1  0
  8  9  1  0
 35 37  1  0
M  END
> <activity_id>
15075053

> <molregno>
710931

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL1271676

> <full_mwt>
531.54

> <full_molformula>
C27H34NO8P

> <canonical_smiles>
CCOP(=O)(OCC)N1C/C(=C\c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1

> <curated_values>
62.3

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -4.4389  -12.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401  -13.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0088  -13.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117  -12.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271  -11.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988  -11.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828  -12.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4041  -10.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140  -14.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964  -14.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 17 22  1  0
  6  1  1  0
 22 23  1  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 16 25  2  0
 10 11  1  0
 25 26  1  0
 11 12  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 16  1  0
 13 14  2  0
  1 30  1  0
  5  7  1  0
  2 31  1  0
 12 15  2  0
  3 32  1  0
  3  4  2  0
 28 33  1  0
 15 16  1  0
 27 34  1  0
  7  8  2  0
 26 35  1  0
 10 17  1  0
 30 36  1  0
  8  9  1  0
 31 37  1  0
 17 18  2  0
 32 38  1  0
 33 39  1  0
 17 19  1  0
 34 40  1  0
  4  5  1  0
 35 41  1  0
M  END
> <activity_id>
15075054

> <molregno>
710984

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL1271729

> <full_mwt>
591.59

> <full_molformula>
C29H38NO10P

> <canonical_smiles>
CCOP(=O)(OCC)N1C/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)C1

> <curated_values>
105.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 41 43  0  0  0  0  0  0  0  0999 V2000
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    2.6945  -12.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1555  -14.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400  -14.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041  -10.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140  -14.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964  -14.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 17 22  1  0
  6  1  1  0
 22 23  1  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 16 25  2  0
 10 11  1  0
 25 26  1  0
 11 12  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 16  1  0
 13 14  2  0
  1 30  1  0
  5  7  1  0
  2 31  1  0
 12 15  2  0
  3 32  1  0
  3  4  2  0
 28 33  1  0
 15 16  1  0
 27 34  1  0
  7  8  2  0
 26 35  1  0
 10 17  1  0
 30 36  1  0
  8  9  1  0
 31 37  1  0
 17 18  2  0
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 33 39  1  0
 17 19  1  0
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  4  5  1  0
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M  END
> <activity_id>
15075054

> <molregno>
710984

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL1271729

> <full_mwt>
591.59

> <full_molformula>
C29H38NO10P

> <canonical_smiles>
CCOP(=O)(OCC)N1C/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)C1

> <curated_values>
105.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   -6.1415   -3.6428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981    0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7126   -3.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271   -4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  5  1  0
  1  8  1  0
  4 15  2  0
  5 14  1  0
  6 15  1  0
  6 22  1  0
  7 24  2  0
  7 28  1  0
  8  9  1  0
  8 10  2  0
  9 12  2  0
  9 16  1  0
 10 11  1  0
 11 13  2  0
 11 15  1  0
 12 13  1  0
 14 17  2  0
 14 18  1  0
 17 20  1  0
 18 21  2  0
 19 20  2  0
 19 21  1  0
 19 26  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 27  1  0
 27 28  2  0
M  END
> <activity_id>
18377505

> <molregno>
757378

> <standard_relation>
=

> <pubmed_id>
29456800

> <chembl_id>
CHEMBL1333494

> <full_mwt>
395.48

> <full_molformula>
C21H21N3O3S

> <canonical_smiles>
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccnc3)ccc2C)cc1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    1.6691    3.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    3.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    4.1285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    3.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467    0.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743    4.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322    0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    4.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2401    3.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9546    2.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691    4.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 20  1  0
  2 26  1  0
  2 27  1  0
  3 14  2  0
  4  7  1  0
  4 18  1  0
  4 19  1  0
  5  9  1  0
  5 14  1  0
  6  8  2  0
  6 24  1  0
  7  9  1  0
  7 12  2  0
  8 10  1  0
  8 11  1  0
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 10 13  2  0
 11 15  1  0
 11 17  2  0
 12 22  1  0
 13 21  1  0
 14 20  1  0
 15 21  2  0
 16 23  1  0
 17 25  1  0
 18 26  1  0
 19 27  1  0
 22 23  2  0
 24 25  2  0
M  END
> <activity_id>
18264200

> <molregno>
904374

> <standard_relation>
=

> <pubmed_id>
28684121

> <chembl_id>
CHEMBL1480490

> <full_mwt>
363.42

> <full_molformula>
C21H21N3O3

> <canonical_smiles>
O=C(COc1cccc2cccnc12)Nc1ccccc1N1CCOCC1

> <curated_values>
37.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.4359   -2.4288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   -1.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    1.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    0.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    2.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5424    1.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -0.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260   -1.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950   -1.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -2.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  2  0
 20  1  1  0
 18  2  1  0
 20  2  2  0
  3  4  2  0
  3  6  1  0
  3 17  1  0
  8  4  1  0
  4 15  1  0
  5 15  2  0
  5 14  1  0
  5 17  1  0
  6  7  2  0
  7 16  1  0
  8 16  2  0
 13  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 13 12  2  0
 13 14  1  0
 18 17  1  0
 18 19  2  0
 22 19  1  0
 21 20  1  0
 22 23  1  0
M  END
> <activity_id>
12108910

> <molregno>
1038194

> <standard_relation>
=

> <pubmed_id>
22765895

> <chembl_id>
CHEMBL1615183

> <full_mwt>
307.32

> <full_molformula>
C14H13N9

> <canonical_smiles>
Cc1nc(N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1

> <curated_values>
20.3

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   -1.5800  -14.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8670  -12.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5753  -15.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427  -15.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880  -16.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630  -16.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080  -15.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7488  -17.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631  -17.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521  -18.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732  -18.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4826  -16.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7211  -12.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504  -11.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490  -10.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  1  6
 13 14  1  0
  7  8  1  0
  1  2  2  0
  3  4  2  0
  4  5  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
  8  9  1  0
  9 10  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
 11  7  1  0
 22 23  2  0
  3  7  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 20  1  0
  1 20  1  0
  9 12  1  1
 23 26  1  0
  6  1  1  0
 26 27  1  0
M  END
> <activity_id>
5240849

> <molregno>
1073692

> <standard_relation>
=

> <pubmed_id>
21324688

> <chembl_id>
CHEMBL1683566

> <full_mwt>
368.44

> <full_molformula>
C19H24N6O2

> <canonical_smiles>
COc1ccc(-c2cc(N3C[C@H](N)[C@@H](N4CCCCC4=O)C3)ncn2)cn1

> <curated_values>
2.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -2.2932  -12.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944  -13.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800  -14.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643  -13.7843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670  -12.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817  -12.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753  -15.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427  -15.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880  -16.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630  -16.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080  -15.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730  -16.9591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0105  -12.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4384  -11.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4354  -12.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211  -12.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1504  -11.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490  -10.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  1  6
 13 14  1  0
  7  8  1  0
  1  2  2  0
  3  4  2  0
  4  5  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
  8  9  1  0
  9 10  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
 11  7  1  0
 22 23  2  0
  3  7  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 20  1  0
  1 20  1  0
  9 12  1  1
 23 26  1  0
  6  1  1  0
 26 27  1  0
M  END
> <activity_id>
5240849

> <molregno>
1073692

> <standard_relation>
=

> <pubmed_id>
21324688

> <chembl_id>
CHEMBL1683566

> <full_mwt>
368.44

> <full_molformula>
C19H24N6O2

> <canonical_smiles>
COc1ccc(-c2cc(N3C[C@H](N)[C@@H](N4CCCCC4=O)C3)ncn2)cn1

> <curated_values>
2.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.0379  -13.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368  -13.9413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511  -14.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669  -13.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643  -13.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7560  -15.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885  -15.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432  -16.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682  -16.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8139  -16.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8968  -11.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998  -12.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140  -13.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 12  1  1
  6  1  1  0
 10 13  1  6
 13 14  1  0
  7  8  1  0
  1  2  2  0
  3  4  2  0
  4  5  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
  8  9  1  0
  9 10  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
 11  7  1  0
 22 23  2  0
  3  7  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 20  1  0
  1 20  1  0
M  END
> <activity_id>
5240850

> <molregno>
1073693

> <standard_relation>
=

> <pubmed_id>
21324688

> <chembl_id>
CHEMBL1683567

> <full_mwt>
338.42

> <full_molformula>
C18H22N6O

> <canonical_smiles>
N[C@H]1CN(c2ncnc(-c3ccccc3)n2)C[C@@H]1N1CCCCC1=O

> <curated_values>
35.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.0379  -13.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368  -13.9413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511  -14.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669  -13.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643  -13.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7560  -15.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885  -15.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432  -16.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682  -16.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233  -15.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582  -17.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6140  -13.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 12  1  1
  6  1  1  0
 10 13  1  6
 13 14  1  0
  7  8  1  0
  1  2  2  0
  3  4  2  0
  4  5  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
  8  9  1  0
  9 10  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
 11  7  1  0
 22 23  2  0
  3  7  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 20  1  0
  1 20  1  0
M  END
> <activity_id>
5240850

> <molregno>
1073693

> <standard_relation>
=

> <pubmed_id>
21324688

> <chembl_id>
CHEMBL1683567

> <full_mwt>
338.42

> <full_molformula>
C18H22N6O

> <canonical_smiles>
N[C@H]1CN(c2ncnc(-c3ccccc3)n2)C[C@@H]1N1CCCCC1=O

> <curated_values>
35.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    9.3770  -12.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3760  -13.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0903  -13.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8061  -13.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0886  -11.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0951  -14.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4276  -14.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6823  -15.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074  -15.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7624  -14.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973  -16.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217  -16.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073  -17.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183  -17.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7437  -17.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563  -17.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7435  -16.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1531  -15.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640  -11.8422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777  -11.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721  -10.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602  -11.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112  -12.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552  -10.4408    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813  -10.0555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
 10 13  1  6
 13 14  1  0
  7  8  1  0
  1  2  2  0
  3  4  2  0
  4  5  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
  8  9  1  0
  1 20  1  0
 20 21  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3  7  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 22 25  1  0
  9 12  1  1
 22 26  1  0
M  END
> <activity_id>
5240851

> <molregno>
1073694

> <standard_relation>
=

> <pubmed_id>
21324688

> <chembl_id>
CHEMBL1683568

> <full_mwt>
366.42

> <full_molformula>
C17H24F2N6O

> <canonical_smiles>
N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CCCCC1=O

> <curated_values>
1.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    9.3770  -12.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3760  -13.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0903  -13.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8061  -13.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8034  -12.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0886  -11.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0951  -14.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4276  -14.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6823  -15.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074  -15.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7624  -14.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973  -16.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217  -16.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073  -17.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183  -17.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7437  -17.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7435  -16.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1531  -15.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640  -11.8422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777  -11.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721  -10.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602  -11.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112  -12.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552  -10.4408    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813  -10.0555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
 10 13  1  6
 13 14  1  0
  7  8  1  0
  1  2  2  0
  3  4  2  0
  4  5  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
  8  9  1  0
  1 20  1  0
 20 21  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3  7  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 22 25  1  0
  9 12  1  1
 22 26  1  0
M  END
> <activity_id>
5240851

> <molregno>
1073694

> <standard_relation>
=

> <pubmed_id>
21324688

> <chembl_id>
CHEMBL1683568

> <full_mwt>
366.42

> <full_molformula>
C17H24F2N6O

> <canonical_smiles>
N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CCCCC1=O

> <curated_values>
1.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   14.8406  -12.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8396  -13.7585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5539  -14.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2697  -13.7580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2670  -12.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5522  -12.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5587  -14.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8912  -15.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1459  -16.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9710  -16.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2260  -15.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6609  -16.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3853  -16.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9709  -17.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3819  -18.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2072  -18.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6199  -17.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2071  -16.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6167  -16.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276  -12.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0413  -11.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2357  -11.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238  -12.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3748  -12.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4371  -11.3164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2310  -10.7054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
 10 13  1  6
 13 14  1  0
  7  8  1  0
  1  2  2  0
  3  4  2  0
  4  5  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
  8  9  1  0
  1 20  1  0
 20 21  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3  7  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 22 25  1  0
  9 12  1  1
 22 26  1  0
M  END
> <activity_id>
5240852

> <molregno>
1073695

> <standard_relation>
=

> <pubmed_id>
21324688

> <chembl_id>
CHEMBL1683569

> <full_mwt>
367.4

> <full_molformula>
C16H23F2N7O

> <canonical_smiles>
N[C@H]1CN(c2ncnc(N3CCC(F)(F)C3)n2)C[C@@H]1N1CCCCC1=O

> <curated_values>
3.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   14.8406  -12.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8396  -13.7585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5539  -14.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2697  -13.7580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2670  -12.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5522  -12.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5587  -14.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8912  -15.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1459  -16.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9710  -16.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2260  -15.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6609  -16.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3853  -16.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9709  -17.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3819  -18.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2072  -18.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6199  -17.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2071  -16.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6167  -16.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276  -12.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0413  -11.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2357  -11.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238  -12.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3748  -12.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4371  -11.3164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2310  -10.7054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
 10 13  1  6
 13 14  1  0
  7  8  1  0
  1  2  2  0
  3  4  2  0
  4  5  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
  8  9  1  0
  1 20  1  0
 20 21  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3  7  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  5  6  2  0
 22 25  1  0
  9 12  1  1
 22 26  1  0
M  END
> <activity_id>
5240852

> <molregno>
1073695

> <standard_relation>
=

> <pubmed_id>
21324688

> <chembl_id>
CHEMBL1683569

> <full_mwt>
367.4

> <full_molformula>
C16H23F2N7O

> <canonical_smiles>
N[C@H]1CN(c2ncnc(N3CCC(F)(F)C3)n2)C[C@@H]1N1CCCCC1=O

> <curated_values>
3.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   21.5098  -12.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5087  -13.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2231  -13.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9388  -13.4151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9361  -12.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2214  -12.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2278  -14.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5604  -15.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8151  -15.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6402  -15.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8951  -15.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3301  -16.5900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0544  -16.6361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6400  -17.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0511  -18.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8764  -18.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2890  -17.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8762  -16.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2858  -15.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8277  -12.1239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8032  -11.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0113  -11.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5465  -11.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0512  -12.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3323  -18.4643    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.0444  -18.8807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2931  -10.6544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2193  -10.2691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  7  8  1  0
  1  2  2  0
  3  4  2  0
  4  5  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  2  3  1  0
 18 19  2  0
 20 21  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  3  7  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  1 20  1  0
  5  6  2  0
 15 25  1  0
  9 12  1  1
 15 26  1  0
  6  1  1  0
 22 27  1  0
 10 13  1  6
 22 28  1  0
M  END
> <activity_id>
5240853

> <molregno>
1073696

> <standard_relation>
=

> <pubmed_id>
21324688

> <chembl_id>
CHEMBL1683570

> <full_mwt>
402.4

> <full_molformula>
C17H22F4N6O

> <canonical_smiles>
N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CC(F)(F)CCC1=O

> <curated_values>
3.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   21.5098  -12.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5087  -13.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2231  -13.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9388  -13.4151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9361  -12.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  8  9  1  0
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  3  7  1  0
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M  END
> <activity_id>
5240853

> <molregno>
1073696

> <standard_relation>
=

> <pubmed_id>
21324688

> <chembl_id>
CHEMBL1683570

> <full_mwt>
402.4

> <full_molformula>
C17H22F4N6O

> <canonical_smiles>
N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C[C@@H]1N1CC(F)(F)CCC1=O

> <curated_values>
3.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
5240854

> <molregno>
1073697

> <standard_relation>
=

> <pubmed_id>
21324688

> <chembl_id>
CHEMBL1683571

> <full_mwt>
403.38

> <full_molformula>
C16H21F4N7O

> <canonical_smiles>
N[C@H]1CN(c2ncnc(N3CCC(F)(F)C3)n2)C[C@@H]1N1CC(F)(F)CCC1=O

> <curated_values>
5.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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  2  3  1  0
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 11  7  1  0
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 22 27  1  0
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M  END
> <activity_id>
5240854

> <molregno>
1073697

> <standard_relation>
=

> <pubmed_id>
21324688

> <chembl_id>
CHEMBL1683571

> <full_mwt>
403.38

> <full_molformula>
C16H21F4N7O

> <canonical_smiles>
N[C@H]1CN(c2ncnc(N3CCC(F)(F)C3)n2)C[C@@H]1N1CC(F)(F)CCC1=O

> <curated_values>
5.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
5240855

> <molregno>
1073698

> <standard_relation>
=

> <pubmed_id>
21324688

> <chembl_id>
CHEMBL1683572

> <full_mwt>
416.42

> <full_molformula>
C18H24F4N6O

> <canonical_smiles>
Cc1nc(N2C[C@H](N)[C@@H](N3CC(F)(F)CCC3=O)C2)cc(N2CCC(F)(F)C2)n1

> <curated_values>
3.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
5240855

> <molregno>
1073698

> <standard_relation>
=

> <pubmed_id>
21324688

> <chembl_id>
CHEMBL1683572

> <full_mwt>
416.42

> <full_molformula>
C18H24F4N6O

> <canonical_smiles>
Cc1nc(N2C[C@H](N)[C@@H](N3CC(F)(F)CCC3=O)C2)cc(N2CCC(F)(F)C2)n1

> <curated_values>
3.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 42  0  0  0  0  0  0  0  0999 V2000
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   -1.9773    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5097   -1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -3.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2132    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149    2.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028    2.4404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -3.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  9 10  1  6
 12 11  1  0
 11 10  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 15 19  1  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  9  1  0
 20 24  1  0
 24 25  2  0
 24  8  1  0
 29 30  1  0
 27 28  1  0
 26 27  1  0
 28 29  2  0
 30 26  2  0
  1 26  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 29 31  1  0
 10 37  1  0
 13 37  1  0
M  END
> <activity_id>
8008669

> <molregno>
1074570

> <standard_relation>
=

> <pubmed_id>
22079761

> <chembl_id>
CHEMBL1684295

> <full_mwt>
540.46

> <full_molformula>
C26H27Cl2N7O2

> <canonical_smiles>
O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   12.0970   -8.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3801   -8.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713   -8.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6743   -9.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3922   -9.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071   -9.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8081   -8.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8458   -9.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708   -9.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9276   -8.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -7.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5933   -8.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3333   -9.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1583   -9.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8956   -4.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1075   -7.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2507   -5.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3748   -7.4148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0418   -4.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7534   -4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0475   -5.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4707   -4.7472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7477   -3.5147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4625   -3.9208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
  2  3  1  0
 16 18  1  0
 18 19  1  0
  3  4  1  0
  4  5  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 12  8  1  0
 21 24  1  0
 12  7  1  1
 24 25  2  0
  5  6  1  0
 22 26  1  0
 26 19  1  0
 19 27  1  6
  1  2  1  0
 22 28  1  6
 10 13  1  6
  2 29  1  0
  1  7  1  0
 24 30  1  0
 13 14  1  0
 30 31  1  0
  8  9  1  0
 31 32  1  0
 13 15  1  0
 31 33  1  0
 32 34  1  0
 10 16  1  0
 32 35  1  0
  1  6  1  0
 32 36  1  0
M  END
> <activity_id>
5246186

> <molregno>
1075025

> <standard_relation>
=

> <pubmed_id>
21316220

> <chembl_id>
CHEMBL1684707

> <full_mwt>
491.57

> <full_molformula>
C24H37F4N3O3

> <canonical_smiles>
CC(CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2F)C1)C(F)(F)F

> <curated_values>
11.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   12.0970   -8.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3801   -8.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713   -8.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6743   -9.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3922   -9.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071   -9.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8081   -8.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8458   -9.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708   -9.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9276   -8.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -7.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5933   -8.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3333   -9.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9181   -9.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1583   -9.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6375   -8.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3564   -8.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6287   -7.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3425   -6.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3357   -6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8956   -4.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4625   -3.9208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
  2  3  1  0
 16 18  1  0
 18 19  1  0
  3  4  1  0
  4  5  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 12  8  1  0
 21 24  1  0
 12  7  1  1
 24 25  2  0
  5  6  1  0
 22 26  1  0
 26 19  1  0
 19 27  1  6
  1  2  1  0
 22 28  1  6
 10 13  1  6
  2 29  1  0
  1  7  1  0
 24 30  1  0
 13 14  1  0
 30 31  1  0
  8  9  1  0
 31 32  1  0
 13 15  1  0
 31 33  1  0
 32 34  1  0
 10 16  1  0
 32 35  1  0
  1  6  1  0
 32 36  1  0
M  END
> <activity_id>
5246186

> <molregno>
1075025

> <standard_relation>
=

> <pubmed_id>
21316220

> <chembl_id>
CHEMBL1684707

> <full_mwt>
491.57

> <full_molformula>
C24H37F4N3O3

> <canonical_smiles>
CC(CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2F)C1)C(F)(F)F

> <curated_values>
11.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   20.5470   -8.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8301   -8.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1213   -8.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1243   -9.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8422   -9.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5571   -9.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2581   -8.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2958   -9.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1208   -9.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3776   -8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7083   -7.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0433   -8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7833   -9.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3681   -9.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6083   -9.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0875   -8.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8064   -8.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0787   -7.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7925   -6.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7857   -5.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0686   -5.5837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0629   -4.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3456   -4.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9375   -6.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5575   -7.1227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8248   -7.4065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7745   -4.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4918   -4.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2034   -4.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9207   -4.7389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.1977   -3.5064    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.9125   -3.9125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
 16 17  2  0
  2  3  1  0
 16 18  1  0
 18 19  1  0
  3  4  1  0
  4  5  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 12  8  1  0
 21 24  1  0
 12  7  1  1
 24 25  2  0
  5  6  1  0
 22 26  1  0
 26 19  1  0
 19 27  1  6
  1  2  1  0
 22 28  1  6
 10 13  1  6
  2 29  1  0
  1  7  1  0
 24 30  1  0
 13 14  1  0
 30 31  1  0
  8  9  1  0
 31 32  1  0
 13 15  1  0
 32 33  1  0
 32 34  1  0
 10 16  1  0
 32 35  1  0
M  END
> <activity_id>
5246187

> <molregno>
1075026

> <standard_relation>
=

> <pubmed_id>
21316220

> <chembl_id>
CHEMBL1684708

> <full_mwt>
477.54

> <full_molformula>
C23H35F4N3O3

> <canonical_smiles>
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CCC(F)(F)F)CC[C@@H](NC2CCOCC2F)C1

> <curated_values>
8.35

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   20.5470   -8.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8301   -8.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1213   -8.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1243   -9.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8422   -9.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5571   -9.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2581   -8.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2958   -9.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1208   -9.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3776   -8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7083   -7.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0433   -8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7833   -9.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3681   -9.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6083   -9.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0875   -8.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8064   -8.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0787   -7.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7925   -6.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7857   -5.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0686   -5.5837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3568   -6.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3620   -6.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0629   -4.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3456   -4.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9375   -6.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5575   -7.1227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7007   -5.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8248   -7.4065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7745   -4.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4918   -4.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2034   -4.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9207   -4.7389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.1977   -3.5064    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.9125   -3.9125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
 16 17  2  0
  2  3  1  0
 16 18  1  0
 18 19  1  0
  3  4  1  0
  4  5  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 12  8  1  0
 21 24  1  0
 12  7  1  1
 24 25  2  0
  5  6  1  0
 22 26  1  0
 26 19  1  0
 19 27  1  6
  1  2  1  0
 22 28  1  6
 10 13  1  6
  2 29  1  0
  1  7  1  0
 24 30  1  0
 13 14  1  0
 30 31  1  0
  8  9  1  0
 31 32  1  0
 13 15  1  0
 32 33  1  0
 32 34  1  0
 10 16  1  0
 32 35  1  0
M  END
> <activity_id>
5246187

> <molregno>
1075026

> <standard_relation>
=

> <pubmed_id>
21316220

> <chembl_id>
CHEMBL1684708

> <full_mwt>
477.54

> <full_molformula>
C23H35F4N3O3

> <canonical_smiles>
CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CCC(F)(F)F)CC[C@@H](NC2CCOCC2F)C1

> <curated_values>
8.35

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 67 68  0  0  0  0  0  0  0  0999 V2000
    6.5262   -7.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -7.0501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2402   -6.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262   -7.8847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122   -6.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542   -7.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542   -7.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2402   -8.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730   -8.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9572   -8.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2432   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082   -7.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832   -7.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6634   -6.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822   -7.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6712   -7.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9620   -9.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5292   -8.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104   -7.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2450   -9.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775   -7.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586   -5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   -6.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0963   -8.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122   -5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867   -6.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630   -5.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8006   -5.3905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5292   -9.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1012   -9.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310   -9.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9591   -9.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061   -8.8881    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -8.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -9.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -8.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -9.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640  -10.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311  -10.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9390   -9.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -9.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210   -9.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408   -8.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671   -9.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579  -10.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250  -10.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -9.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592  -10.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -8.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -7.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249   -8.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -7.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079  -10.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -7.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -8.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -7.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964   -7.2285    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250  -10.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030  -10.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732  -11.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451  -11.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368   -9.7275    0.0000 Ca  0  0  0  0  0 15  0  0  0  0  0  0
  2  5  1  0
  3  1  1  0
  4  1  2  0
  5  1  1  0
  6  7  1  0
  7  3  2  0
  8  4  1  0
  9  6  1  0
 10 11  1  0
 11 18  1  0
 12  2  2  0
 13  2  2  0
 14  7  1  0
 15  9  2  0
 16 10  1  0
 17 10  2  0
 18 19  1  0
 19 25  1  0
 20  8  1  0
 21 14  2  0
 22 14  1  0
 23  2  1  0
 24 28  1  0
 25 15  1  0
 26  5  1  0
 27 21  1  0
 28 22  2  0
 29 24  1  0
 18 30  1  6
 25 31  1  6
 32 20  1  0
 33 20  1  0
  6  8  2  0
 24 27  2  0
 35 38  1  0
 36 34  1  0
 37 34  2  0
 38 34  1  0
 39 40  1  0
 40 36  2  0
 41 37  1  0
 42 39  1  0
 43 44  1  0
 44 51  1  0
 45 35  2  0
 46 35  2  0
 47 40  1  0
 48 42  2  0
 49 43  1  0
 50 43  2  0
 51 52  1  0
 52 58  1  0
 53 41  1  0
 54 47  2  0
 55 47  1  0
 56 35  1  0
 57 61  1  0
 58 48  1  0
 59 38  1  0
 60 54  1  0
 61 55  2  0
 62 57  1  0
 51 63  1  6
 58 64  1  6
 65 53  1  0
 66 53  1  0
 39 41  2  0
 57 60  2  0
M  CHG  3  16  -1  49  -1  67   2
M  END
> <activity_id>
15456530

> <molregno>
1123018

> <standard_relation>
=

> <pubmed_id>
22855735

> <chembl_id>
CHEMBL1744447

> <full_mwt>
1001.15

> <full_molformula>
C44H54CaF2N6O12S2

> <canonical_smiles>
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]

> <curated_values>
0.43

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 67 68  0  0  0  0  0  0  0  0999 V2000
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    7.9542   -7.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0867   -5.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0963   -8.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0867   -6.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0640  -10.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311  -10.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530  -10.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -9.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -9.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210   -9.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408   -8.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671   -9.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579  -10.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250  -10.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -9.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592  -10.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -8.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -7.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249   -8.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -7.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079  -10.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920   -7.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -8.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -7.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964   -7.2285    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250  -10.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030  -10.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732  -11.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451  -11.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368   -9.7275    0.0000 Ca  0  0  0  0  0 15  0  0  0  0  0  0
  2  5  1  0
  3  1  1  0
  4  1  2  0
  5  1  1  0
  6  7  1  0
  7  3  2  0
  8  4  1  0
  9  6  1  0
 10 11  1  0
 11 18  1  0
 12  2  2  0
 13  2  2  0
 14  7  1  0
 15  9  2  0
 16 10  1  0
 17 10  2  0
 18 19  1  0
 19 25  1  0
 20  8  1  0
 21 14  2  0
 22 14  1  0
 23  2  1  0
 24 28  1  0
 25 15  1  0
 26  5  1  0
 27 21  1  0
 28 22  2  0
 29 24  1  0
 18 30  1  6
 25 31  1  6
 32 20  1  0
 33 20  1  0
  6  8  2  0
 24 27  2  0
 35 38  1  0
 36 34  1  0
 37 34  2  0
 38 34  1  0
 39 40  1  0
 40 36  2  0
 41 37  1  0
 42 39  1  0
 43 44  1  0
 44 51  1  0
 45 35  2  0
 46 35  2  0
 47 40  1  0
 48 42  2  0
 49 43  1  0
 50 43  2  0
 51 52  1  0
 52 58  1  0
 53 41  1  0
 54 47  2  0
 55 47  1  0
 56 35  1  0
 57 61  1  0
 58 48  1  0
 59 38  1  0
 60 54  1  0
 61 55  2  0
 62 57  1  0
 51 63  1  6
 58 64  1  6
 65 53  1  0
 66 53  1  0
 39 41  2  0
 57 60  2  0
M  CHG  3  16  -1  49  -1  67   2
M  END
> <activity_id>
15456530

> <molregno>
1123018

> <standard_relation>
=

> <pubmed_id>
22855735

> <chembl_id>
CHEMBL1744447

> <full_mwt>
1001.15

> <full_molformula>
C44H54CaF2N6O12S2

> <canonical_smiles>
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]

> <curated_values>
0.43

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 38 43  0  0  0  0  0  0  0  0999 V2000
    3.4120    1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266    0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505    2.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687    1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9822    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    1.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4097    2.1158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9775    2.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8414    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7090    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7116    1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5555    1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6439    0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3068    2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8635    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4532    0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8641    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6851    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   -1.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890   -3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -3.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -3.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    2.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    3.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  6
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 15 18  1  0
 18 19  1  0
 19 22  1  0
 21 20  1  0
 20 18  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  7 27  1  0
  7 29  1  0
 32 27  1  0
 31 28  1  0
 28 29  1  0
 27 30  1  0
 28 30  1  0
 31 32  1  0
 32 33  1  0
 31 33  1  0
 34 35  1  0
 34 36  2  0
 33 34  1  0
  1  2  2  0
 37 38  3  0
  6 37  1  0
M  END
> <activity_id>
19142604

> <molregno>
1150434

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL1783764

> <full_mwt>
514.67

> <full_molformula>
C32H38N2O4

> <canonical_smiles>
CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(C2CC3CC2C2C(C(=O)O)C32)ccc1C#N

> <curated_values>
5.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.0420    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038   -0.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -0.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238    1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    1.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    1.4572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    1.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521    2.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    2.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.0443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    2.2803    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    1.8749    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -1.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.2151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103   -1.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  2  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
  1 14  1  0
 28 30  1  0
  4  7  1  0
 15 31  1  0
 32 31  1  0
 33 32  1  0
 31 33  1  0
 14 15  1  0
  3  4  2  0
M  END
> <activity_id>
6221515

> <molregno>
1150508

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL1783837

> <full_mwt>
484.55

> <full_molformula>
C21H27F3N6O2S

> <canonical_smiles>
CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(=O)(=O)NC3CC3)cc2)ncc1C(F)(F)F

> <curated_values>
4.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.0420    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038   -0.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -0.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238    1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    1.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569    1.4572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    1.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521    2.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    2.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.0443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    2.2803    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    1.8749    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -1.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.2151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103   -1.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5983    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  2  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
  1 14  1  0
 28 30  1  0
  4  7  1  0
 15 31  1  0
 32 31  1  0
 33 32  1  0
 31 33  1  0
 14 15  1  0
  3  4  2  0
M  END
> <activity_id>
6221515

> <molregno>
1150508

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL1783837

> <full_mwt>
484.55

> <full_molformula>
C21H27F3N6O2S

> <canonical_smiles>
CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(=O)(=O)NC3CC3)cc2)ncc1C(F)(F)F

> <curated_values>
4.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    9.3917   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1037   -1.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8157   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8157   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1037    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5314    0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2446   -0.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5338    1.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2422   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8217   -1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8202    1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1056    2.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3887    2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3919    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5353    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1045    3.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3858    1.0558    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.8129    0.2329    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.3794   -2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0925   -2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8083   -2.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5214   -2.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2373   -2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
  6 20  1  6
  8 10  1  0
 20 21  2  0
  3  4  1  0
 21 22  1  0
  8 11  1  0
 22 23  1  0
 12 10  1  0
 23 24  1  0
 13 12  1  0
 24 25  2  0
 25 20  1  0
 10 13  1  0
 22 26  2  0
  4  5  1  0
 23 27  1  0
  5  6  1  0
 19 28  1  0
 18 29  1  0
 11 14  1  0
 16 30  1  0
  5  7  1  1
 30 31  1  0
 14 15  2  0
 31 32  1  0
  1  2  1  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
M  END
> <activity_id>
6354288

> <molregno>
1158953

> <standard_relation>
=

> <pubmed_id>
21784634

> <chembl_id>
CHEMBL1795909

> <full_mwt>
506.47

> <full_molformula>
C26H33Cl2N3O3

> <canonical_smiles>
COCCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.7209   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -4.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5738   -3.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -2.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1509   -5.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4348   -0.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8645   -0.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -5.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4217   -6.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375   -5.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8506   -6.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5665   -5.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1421   -3.2338    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -4.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
  6 20  1  6
  8 10  1  0
 20 21  2  0
  3  4  1  0
 21 22  1  0
  8 11  1  0
 22 23  1  0
 12 10  1  0
 23 24  1  0
 13 12  1  0
 24 25  2  0
 25 20  1  0
 10 13  1  0
 22 26  2  0
  4  5  1  0
 23 27  1  0
  5  6  1  0
 16 28  1  0
 28 29  1  0
 11 14  1  0
 29 30  1  0
  5  7  1  1
 30 31  1  0
 14 15  2  0
 31 32  1  0
  1  2  1  0
 18 33  1  0
 15 16  1  0
 17 34  1  0
M  END
> <activity_id>
6354287

> <molregno>
1159109

> <standard_relation>
=

> <pubmed_id>
21784634

> <chembl_id>
CHEMBL1796063

> <full_mwt>
530.51

> <full_molformula>
C27H36BrN3O3

> <canonical_smiles>
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(Br)c1C

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   22.2401  -13.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2390  -13.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9529  -14.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9511  -12.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6668  -13.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6658  -13.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3131  -12.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1218  -12.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4821  -13.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2509  -15.2293    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.0152  -15.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5572  -14.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1274  -14.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3200  -14.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0304  -16.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3245  -16.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7516  -16.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6033  -16.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3398  -17.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5905  -15.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8703  -15.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1633  -15.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1813  -16.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9021  -16.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9209  -17.6519    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.5264  -12.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5262  -11.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8128  -13.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 12 13  1  0
 14 10  1  0
  6  7  1  0
 11 15  1  0
  5 14  1  0
 15 16  1  0
  1  2  2  0
 15 17  2  0
  7  8  1  0
 16 18  1  0
  6  4  2  0
 16 19  1  0
  8  9  1  0
 18 20  2  0
 13  9  1  0
 20 21  1  0
 13 14  2  0
 21 22  2  0
  4  1  1  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 11 12  2  0
 24 25  1  0
  2  3  1  0
  1 26  1  0
  5  6  1  0
 26 27  2  0
  3  5  2  0
 26 28  1  0
M  END
> <activity_id>
12661538

> <molregno>
1159323

> <standard_relation>
=

> <pubmed_id>
23265894

> <chembl_id>
CHEMBL1796275

> <full_mwt>
412.9

> <full_molformula>
C21H17ClN2O3S

> <canonical_smiles>
CN(C(=O)c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2)c1ccccc1Cl

> <curated_values>
2.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   22.2401  -13.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2390  -13.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9529  -14.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9511  -12.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6668  -13.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6658  -13.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3131  -12.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1218  -12.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4821  -13.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2509  -15.2293    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.0152  -15.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5572  -14.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1274  -14.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3200  -14.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0304  -16.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3245  -16.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7516  -16.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6033  -16.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3398  -17.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5905  -15.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8703  -15.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1633  -15.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1813  -16.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9021  -16.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9209  -17.6519    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.5264  -12.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5262  -11.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8128  -13.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 12 13  1  0
 14 10  1  0
  6  7  1  0
 11 15  1  0
  5 14  1  0
 15 16  1  0
  1  2  2  0
 15 17  2  0
  7  8  1  0
 16 18  1  0
  6  4  2  0
 16 19  1  0
  8  9  1  0
 18 20  2  0
 13  9  1  0
 20 21  1  0
 13 14  2  0
 21 22  2  0
  4  1  1  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 11 12  2  0
 24 25  1  0
  2  3  1  0
  1 26  1  0
  5  6  1  0
 26 27  2  0
  3  5  2  0
 26 28  1  0
M  END
> <activity_id>
12661538

> <molregno>
1159323

> <standard_relation>
=

> <pubmed_id>
23265894

> <chembl_id>
CHEMBL1796275

> <full_mwt>
412.9

> <full_molformula>
C21H17ClN2O3S

> <canonical_smiles>
CN(C(=O)c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2)c1ccccc1Cl

> <curated_values>
2.1

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.4583    1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4583    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1704    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1704    1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    1.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8834    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5945    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3090    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3080    1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5924    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5902    2.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0223    1.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7369    1.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0221    2.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944   -0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3088   -0.9177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3108   -1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0211   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3711   -3.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9616   -2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  2  0
  2  3  2  0
  7 15  1  0
  3  6  1  0
 15 16  1  0
 16 17  1  0
  5  4  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  9 10  1  0
 19 22  1  0
  5  6  1  0
 19 23  1  0
 10 11  2  0
 23 24  3  0
 22 25  2  0
  9 12  1  0
 25 26  1  0
  1  2  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  1  4  2  0
 28 29  2  0
 29 22  1  0
M  END
> <activity_id>
12183292

> <molregno>
1161348

> <standard_relation>
=

> <pubmed_id>
24900430

> <chembl_id>
CHEMBL1800285

> <full_mwt>
388.43

> <full_molformula>
C22H20N4O3

> <canonical_smiles>
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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    0.6424  -12.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549  -11.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
 15 16  2  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  9 15  1  0
  4  1  2  0
 18 21  1  0
  3 10  1  0
 21 22  2  0
  5  6  1  0
 21 23  1  0
 10 11  1  0
 23 24  1  0
  5  2  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
 26 27  1  0
 13 12  1  0
 14 13  1  0
 12 14  1  0
  1  6  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END
> <activity_id>
6300933

> <molregno>
1165289

> <standard_relation>
=

> <pubmed_id>
21705219

> <chembl_id>
CHEMBL1807603

> <full_mwt>
404.52

> <full_molformula>
C23H28N6O

> <canonical_smiles>
O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1

> <curated_values>
2.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   17.7549  -12.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2225   -9.1354    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
 15 16  2  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  9 15  1  0
  4  1  2  0
 18 21  1  0
  3 10  1  0
 21 22  2  0
  5  6  1  0
 21 23  1  0
 10 11  1  0
 23 24  1  0
  5  2  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
 26 27  1  0
 13 12  1  0
 14 13  1  0
 28 26  1  0
 12 14  1  0
 19 29  1  0
M  END
> <activity_id>
6300934

> <molregno>
1165292

> <standard_relation>
=

> <pubmed_id>
21705219

> <chembl_id>
CHEMBL1807606

> <full_mwt>
396.47

> <full_molformula>
C21H25FN6O

> <canonical_smiles>
CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1F

> <curated_values>
6.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
 15 16  2  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
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  4  1  2  0
 18 21  1  0
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 21 22  2  0
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 21 23  1  0
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 23 24  1  0
  5  2  1  0
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 11 12  1  0
 25 26  1  0
 13 12  1  0
 19 27  1  0
 26 28  1  0
 14 13  1  0
 12 14  1  0
  1  6  1  0
  2  3  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <activity_id>
6300935

> <molregno>
1165293

> <standard_relation>
=

> <pubmed_id>
21705219

> <chembl_id>
CHEMBL1807607

> <full_mwt>
422.51

> <full_molformula>
C23H27FN6O

> <canonical_smiles>
O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1F

> <curated_values>
5.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
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 18 19  1  0
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 19 20  2  0
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 18 21  1  0
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 26 27  1  0
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 28 29  1  0
 29 25  1  0
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 19 30  1  0
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 28 31  1  1
M  END
> <activity_id>
6300936

> <molregno>
1165295

> <standard_relation>
=

> <pubmed_id>
21705219

> <chembl_id>
CHEMBL1807609

> <full_mwt>
426.47

> <full_molformula>
C22H24F2N6O

> <canonical_smiles>
O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1F

> <curated_values>
4.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    4.5707  -19.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 15 16  1  0
  6  7  2  0
 16 17  2  0
 17 12  1  0
  9 12  1  0
  7  8  1  0
 15 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 18 20  1  0
  4  1  2  0
 20 21  1  0
  3 10  1  0
 22 21  1  6
 22 23  1  0
  5  6  1  0
 10 11  1  0
  5  2  1  0
  1  6  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 12 13  2  0
 16 27  1  0
  2  3  2  0
 25 28  1  1
 11 29  1  0
 13 14  1  0
 14 15  2  0
 29 30  1  0
 30 31  1  0
 31 11  1  0
M  END
> <activity_id>
6300937

> <molregno>
1165305

> <standard_relation>
=

> <pubmed_id>
21705219

> <chembl_id>
CHEMBL1807618

> <full_mwt>
426.47

> <full_molformula>
C22H24F2N6O

> <canonical_smiles>
O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NC4CCC4)nn23)cc1F

> <curated_values>
7.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -3.6806   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818   -5.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8255   -4.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3196   -6.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0
  7  8  1  0
 15 17  1  0
  3  4  2  0
 15 18  1  0
  8  9  2  0
 10 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  1  0
 19 21  1  0
 10  5  2  0
 20 22  1  0
  2  6  1  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11 12  1  0
  5  6  1  0
 11 13  1  0
  5  3  1  0
 11 14  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  6  7  2  0
 28 31  1  0
  8 15  1  0
 23 32  1  0
  1  2  2  0
 23 33  1  0
M  END
> <activity_id>
6346898

> <molregno>
1172257

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822179

> <full_mwt>
477.49

> <full_molformula>
C23H29F6N3O

> <canonical_smiles>
CC1CCN(CC(C)(C)NCC(O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)CC1

> <curated_values>
44.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -3.6806   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818   -5.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -4.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -5.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678   -6.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -6.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -6.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3962   -6.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107   -5.6400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -6.8774    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2545   -8.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690   -8.5275    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -8.5277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -8.9375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -5.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -6.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255   -4.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -5.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -6.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7250   -6.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
  7  8  1  0
 15 17  1  0
  3  4  2  0
 15 18  1  0
  8  9  2  0
 10 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  1  0
 19 21  1  0
 10  5  2  0
 20 22  1  0
  2  6  1  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11 12  1  0
  5  6  1  0
 11 13  1  0
  5  3  1  0
 11 14  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  6  7  2  0
 28 31  1  0
  8 15  1  0
 23 32  1  0
  1  2  2  0
 23 33  1  0
M  END
> <activity_id>
6346898

> <molregno>
1172257

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822179

> <full_mwt>
477.49

> <full_molformula>
C23H29F6N3O

> <canonical_smiles>
CC1CCN(CC(C)(C)NCC(O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)CC1

> <curated_values>
44.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.8402  -22.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391  -23.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5515  -25.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665  -25.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845  -25.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6954  -22.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3343  -25.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  8 15  1  0
  1  2  2  0
 15 16  1  0
  7  8  1  0
 15 17  1  0
  3  4  2  0
 15 18  1  0
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 10 19  1  0
  4  1  1  0
 19 20  1  0
  9 10  1  0
 19 21  1  0
 10  5  2  0
 20 22  1  0
  2  6  1  0
 22 23  1  0
 23 24  1  0
  2 11  1  0
 23 25  1  0
 11 12  1  0
 24 26  1  0
 26 27  1  0
  5  6  1  0
 11 13  1  0
  5  3  1  0
 11 14  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END
> <activity_id>
6346907

> <molregno>
1172263

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822185

> <full_mwt>
435.41

> <full_molformula>
C20H23F6N3O

> <canonical_smiles>
CC(CN1CCCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
33.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    5.8391  -23.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675  -22.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5521  -22.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703  -23.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531  -24.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515  -25.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3343  -25.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
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  1  2  2  0
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  7  8  1  0
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  3  4  2  0
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  8  9  2  0
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 29 30  1  0
 30 26  1  0
M  END
> <activity_id>
6346907

> <molregno>
1172263

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822185

> <full_mwt>
435.41

> <full_molformula>
C20H23F6N3O

> <canonical_smiles>
CC(CN1CCCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
33.1

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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  7  8  1  0
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 10  5  2  0
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 11 13  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
  6  7  2  0
 29 31  1  0
  8 15  1  0
 27 32  1  0
M  END
> <activity_id>
6346908

> <molregno>
1172264

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822186

> <full_mwt>
463.47

> <full_molformula>
C22H27F6N3O

> <canonical_smiles>
CC1CC(C)CN(CCNCC(O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)C1

> <curated_values>
32.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   15.1099  -24.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 10  5  2  0
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 28 29  1  0
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 29 31  1  0
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M  END
> <activity_id>
6346908

> <molregno>
1172264

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822186

> <full_mwt>
463.47

> <full_molformula>
C22H27F6N3O

> <canonical_smiles>
CC1CC(C)CN(CCNCC(O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)C1

> <curated_values>
32.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 40 43  0  0  0  0  0  0  0  0999 V2000
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 29 24  1  0
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M  END
> <activity_id>
6346910

> <molregno>
1172266

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822188

> <full_mwt>
589.6

> <full_molformula>
C27H29F6N3O3S

> <canonical_smiles>
Cc1ccc(S(=O)(=O)N(CCN2CCCCC2)CC(O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cc1

> <curated_values>
2.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 40 43  0  0  0  0  0  0  0  0999 V2000
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   10.3781   -1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2167   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6581   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5249    1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8126    2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0969    2.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0943    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0
 19 20  1  0
  9 10  1  0
 19 21  1  0
 10  5  2  0
 20 22  1  0
  2  6  1  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  2  0
 11 12  1  0
 25 26  1  0
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 26 27  2  0
 11 13  1  0
 27 28  1  0
  5  3  1  0
 28 29  2  0
 29 24  1  0
 11 14  1  0
 23 30  2  0
  6  7  2  0
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 27 32  1  0
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 10 19  1  0
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 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
M  END
> <activity_id>
6346910

> <molregno>
1172266

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822188

> <full_mwt>
589.6

> <full_molformula>
C27H29F6N3O3S

> <canonical_smiles>
Cc1ccc(S(=O)(=O)N(CCN2CCCCC2)CC(O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cc1

> <curated_values>
2.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  7  8  2  0
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 16 11  2  0
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  1  6  1  0
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 11  9  1  0
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 17 20  1  0
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 14 21  1  0
 10  7  1  0
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 11 12  1  0
 16 25  1  0
  5  6  1  0
 25 26  1  0
 12 13  2  0
 25 27  1  0
  1  2  1  0
 26 28  1  0
 13 14  1  0
 28 29  1  0
 29 30  1  0
 30  1  1  0
 14 15  2  0
  3 31  1  0
 31  6  1  0
M  END
> <activity_id>
6346911

> <molregno>
1172267

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822189

> <full_mwt>
447.42

> <full_molformula>
C21H23F6N3O

> <canonical_smiles>
OC(CNCCN1CC2CCC1C2)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
14.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.0606   -7.8333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295   -8.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -9.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7994   -6.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6833   -8.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
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 16 11  2  0
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  1  6  1  0
 17 18  1  0
 11  9  1  0
 17 19  1  0
  2  3  1  0
 17 20  1  0
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 10  7  1  0
 21 22  1  0
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 16 25  1  0
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 25 26  1  0
 12 13  2  0
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  1  2  1  0
 26 28  1  0
 13 14  1  0
 28 29  1  0
 29 30  1  0
 30  1  1  0
 14 15  2  0
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 31  6  1  0
M  END
> <activity_id>
6346911

> <molregno>
1172267

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822189

> <full_mwt>
447.42

> <full_molformula>
C21H23F6N3O

> <canonical_smiles>
OC(CNCCN1CC2CCC1C2)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
14.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.4939   -9.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4918   -8.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 11  2  0
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 11  9  1  0
 17 19  1  0
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 17 20  1  0
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 10  7  1  0
 21 22  1  0
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 21 23  1  0
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 21 24  1  0
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 16 25  1  0
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 25 26  1  0
 12 13  2  0
 25 27  1  0
  1  2  1  0
 26 28  1  0
 13 14  1  0
 28 29  1  0
 29 30  1  0
 30  1  1  0
 14 15  2  0
  3 31  1  0
 31  6  1  0
  7  8  2  0
 29 32  1  0
M  END
> <activity_id>
6346912

> <molregno>
1172268

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822190

> <full_mwt>
461.45

> <full_molformula>
C22H25F6N3O

> <canonical_smiles>
CC(CN1CC2CCC1C2)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
18.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   12.4918   -8.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 11  2  0
  8 12  1  0
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  1  6  1  0
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 11  9  1  0
 17 19  1  0
  2  3  1  0
 17 20  1  0
  9 10  2  0
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 10  7  1  0
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  1  2  1  0
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 13 14  1  0
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 30  1  1  0
 14 15  2  0
  3 31  1  0
 31  6  1  0
  7  8  2  0
 29 32  1  0
M  END
> <activity_id>
6346912

> <molregno>
1172268

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822190

> <full_mwt>
461.45

> <full_molformula>
C22H25F6N3O

> <canonical_smiles>
CC(CN1CC2CCC1C2)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
18.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 11  9  1  0
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 10  7  1  0
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  1  2  1  0
 26 28  1  0
 13 14  1  0
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 29 30  1  0
 30  1  1  0
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M  END
> <activity_id>
6346913

> <molregno>
1172269

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822191

> <full_mwt>
475.48

> <full_molformula>
C23H27F6N3O

> <canonical_smiles>
CC(C)(CN1CC2CCC1C2)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
25.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.1481  -15.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170  -16.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104  -16.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353  -16.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653  -16.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  0
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M  END
> <activity_id>
6346913

> <molregno>
1172269

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822191

> <full_mwt>
475.48

> <full_molformula>
C23H27F6N3O

> <canonical_smiles>
CC(C)(CN1CC2CCC1C2)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
25.1

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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M  END
> <activity_id>
6346914

> <molregno>
1172270

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822192

> <full_mwt>
688.51

> <full_molformula>
C29H24F12N4O2

> <canonical_smiles>
CN(CCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)CC(O)c1ccc(C(F)(F)F)c2nc(C(F)(F)F)ccc12

> <curated_values>
0.14

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 47 50  0  0  0  0  0  0  0  0999 V2000
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    9.9958  -17.5333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8444  -14.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2733  -14.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3050  -18.3190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7117  -16.6719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4179  -15.4297    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4167  -16.2583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
  3 11  1  0
 23 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  1  0
 11 13  1  0
 26 28  1  0
  3  6  2  0
 28 29  1  0
 11 14  1  0
 28 30  1  0
 29 35  2  0
  6  7  1  0
 34 31  2  0
  8 15  1  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 33 29  1  0
 15 16  1  0
  7  8  2  0
 34 35  1  0
 15 17  1  0
 35 36  1  0
  5  4  2  0
 36 37  2  0
 15 18  1  0
 37 38  1  0
  8  9  1  0
 38 39  2  0
 39 34  1  0
 10 19  1  0
 38 40  1  0
  4  1  1  0
 40 41  1  0
 19 20  1  0
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 19 21  1  0
 31 44  1  0
 10  5  1  0
 44 45  1  0
 20 22  1  0
 44 46  1  0
 44 47  1  0
M  END
> <activity_id>
6346914

> <molregno>
1172270

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822192

> <full_mwt>
688.51

> <full_molformula>
C29H24F12N4O2

> <canonical_smiles>
CN(CCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)CC(O)c1ccc(C(F)(F)F)c2nc(C(F)(F)F)ccc12

> <curated_values>
0.14

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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   14.6081  -24.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0046  -24.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9544  -21.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3599  -20.6022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
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  6  7  1  0
 34 31  2  0
  8 15  1  0
 31 32  1  0
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 33 26  1  0
 15 16  1  0
  7  8  2  0
 34 35  1  0
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 36 37  2  0
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 39 34  1  0
 10 19  1  0
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  5  1  2  0
 40 41  1  0
 19 20  1  0
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  9 10  2  0
 40 43  1  0
 19 21  1  0
 39 44  1  0
 10  5  1  0
 44 45  1  0
 20 22  1  0
 44 46  1  0
 44 47  1  0
M  END
> <activity_id>
6346916

> <molregno>
1172272

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822194

> <full_mwt>
688.51

> <full_molformula>
C29H24F12N4O2

> <canonical_smiles>
CNCCN(CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
0.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 47 50  0  0  0  0  0  0  0  0999 V2000
    8.4021  -22.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5746  -22.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690  -23.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5895  -24.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8220  -23.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4205  -24.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0
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  5  6  1  0
 25 27  1  0
 11 13  1  0
 24 28  1  0
  1  2  1  0
 28 29  1  0
 11 14  1  0
 29 30  1  0
 26 35  2  0
  6  7  1  0
 34 31  2  0
  8 15  1  0
 31 32  1  0
  3  4  1  0
 32 33  2  0
 33 26  1  0
 15 16  1  0
  7  8  2  0
 34 35  1  0
 15 17  1  0
 35 36  1  0
  4  6  2  0
 36 37  2  0
 15 18  1  0
 37 38  1  0
  8  9  1  0
 38 39  2  0
 39 34  1  0
 10 19  1  0
 32 40  1  0
  5  1  2  0
 40 41  1  0
 19 20  1  0
 40 42  1  0
  9 10  2  0
 40 43  1  0
 19 21  1  0
 39 44  1  0
 10  5  1  0
 44 45  1  0
 20 22  1  0
 44 46  1  0
 44 47  1  0
M  END
> <activity_id>
6346916

> <molregno>
1172272

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822194

> <full_mwt>
688.51

> <full_molformula>
C29H24F12N4O2

> <canonical_smiles>
CNCCN(CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
0.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    6.4997    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851    0.4809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997   -0.7566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792   -0.3375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268   -2.4067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3558   -2.4068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333   -2.8167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0714    0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7864    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704    1.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5004    0.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2154    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2164   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9315   -1.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4993    1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 11 13  1  0
  5  3  2  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 22 26  1  0
M  END
> <activity_id>
6346918

> <molregno>
1172274

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822196

> <full_mwt>
381.32

> <full_molformula>
C16H17F6N3O

> <canonical_smiles>
CN(CCN)CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
4.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.2152    1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2141    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6425    1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0714    0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0704    1.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5004    0.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2154    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2164   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9315   -1.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4993    1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 11 13  1  0
  5  3  2  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 22 26  1  0
M  END
> <activity_id>
6346918

> <molregno>
1172274

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822196

> <full_mwt>
381.32

> <full_molformula>
C16H17F6N3O

> <canonical_smiles>
CN(CCN)CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
4.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   15.7236    1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7224    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1508    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4354    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1537    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4364    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4348   -0.3837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1498   -0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8678   -0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8658    0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0080    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2935    0.8517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0081   -0.3857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    0.0333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1497   -1.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4352   -2.0358    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8641   -2.0360    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1417   -2.4458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5798    0.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2948    0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5787    1.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0087    0.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7237    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7248   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4398   -0.7916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0077    1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1537   -0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0
  5  3  2  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 22 26  1  0
  5  6  1  0
 25 27  1  0
M  END
> <activity_id>
6346919

> <molregno>
1172275

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822197

> <full_mwt>
395.35

> <full_molformula>
C17H19F6N3O

> <canonical_smiles>
CNCCN(C)CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
5.66

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   15.7236    1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7224    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1508    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4354    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1537    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4364    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4348   -0.3837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1498   -0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8678   -0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8658    0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0080    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2935    0.8517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0081   -0.3857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    0.0333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4398   -0.7916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0077    1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1537   -0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0
  5  3  2  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 22 26  1  0
  5  6  1  0
 25 27  1  0
M  END
> <activity_id>
6346919

> <molregno>
1172275

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822197

> <full_mwt>
395.35

> <full_molformula>
C17H19F6N3O

> <canonical_smiles>
CNCCN(C)CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
5.66

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   -2.3700   -7.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3672   -8.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2008   -7.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9070   -6.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -6.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
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 19 21  1  0
 10  5  1  0
 20 22  1  0
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 22 23  1  0
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 23 24  1  0
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 11 12  1  0
 22 26  1  0
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 26 27  1  0
 11 13  1  0
 27 28  2  0
  5  3  2  0
 28 29  1  0
 11 14  1  0
 29 30  2  0
  6  7  1  0
 30 31  1  0
  8 15  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
6346920

> <molregno>
1172276

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822198

> <full_mwt>
457.42

> <full_molformula>
C22H21F6N3O

> <canonical_smiles>
NCCN(Cc1ccccc1)CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
9.06

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -3.7973   -7.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -8.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  7  8  2  0
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  3  4  1  0
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 10  5  1  0
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 26 27  1  0
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 27 28  2  0
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 28 29  1  0
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 29 30  2  0
  6  7  1  0
 30 31  1  0
  8 15  1  0
 31 32  2  0
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M  END
> <activity_id>
6346920

> <molregno>
1172276

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822198

> <full_mwt>
457.42

> <full_molformula>
C22H21F6N3O

> <canonical_smiles>
NCCN(Cc1ccccc1)CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
9.06

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0
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 23 27  1  0
 11 13  1  0
 26 28  1  0
  5  3  2  0
 26 29  1  0
 11 14  1  0
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M  END
> <activity_id>
6346923

> <molregno>
1172279

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822201

> <full_mwt>
437.43

> <full_molformula>
C20H25F6N3O

> <canonical_smiles>
CC(CNC(C)(C)C)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
13.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
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 10  5  1  0
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 11 14  1  0
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M  END
> <activity_id>
6346923

> <molregno>
1172279

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822201

> <full_mwt>
437.43

> <full_molformula>
C20H25F6N3O

> <canonical_smiles>
CC(CNC(C)(C)C)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
13.1

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 15 16  1  0
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 10 19  1  0
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 10  5  1  0
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 28 29  1  0
 29 30  1  0
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 31 32  1  0
M  END
> <activity_id>
6346924

> <molregno>
1172280

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822202

> <full_mwt>
463.47

> <full_molformula>
C22H27F6N3O

> <canonical_smiles>
CC(CNC1CCCCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
9.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    7.3037  -13.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4487  -15.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4498  -15.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358  -16.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7369  -17.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1627  -14.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0209  -17.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0199  -18.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4489  -18.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4515  -17.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 23 27  1  0
 26 28  1  0
 11 13  1  0
  5  3  2  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
 26 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <activity_id>
6346924

> <molregno>
1172280

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822202

> <full_mwt>
463.47

> <full_molformula>
C22H27F6N3O

> <canonical_smiles>
CC(CNC1CCCCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
9.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   14.3958  -17.4417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2650  -15.7893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6918  -14.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6820  -17.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2662  -17.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8488  -17.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 23 27  1  0
 26 28  1  0
 11 13  1  0
  5  3  2  0
 11 14  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END
> <activity_id>
6346925

> <molregno>
1172281

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822203

> <full_mwt>
435.41

> <full_molformula>
C20H23F6N3O

> <canonical_smiles>
CC(CNC1CCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
10.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   12.9766  -14.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4050  -13.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2622  -14.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2662  -17.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
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 22 23  1  0
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 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 23 27  1  0
 26 28  1  0
 11 13  1  0
  5  3  2  0
 11 14  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END
> <activity_id>
6346925

> <molregno>
1172281

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822203

> <full_mwt>
435.41

> <full_molformula>
C20H23F6N3O

> <canonical_smiles>
CC(CNC1CCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
10.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
 15 18  1  0
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 10 19  1  0
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 10  5  1  0
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 23 27  1  0
 26 28  1  0
 11 13  1  0
  5  3  2  0
 11 14  1  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <activity_id>
6346926

> <molregno>
1172282

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822204

> <full_mwt>
449.44

> <full_molformula>
C21H25F6N3O

> <canonical_smiles>
CC(CNC1CCCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
11.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0
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 31 26  1  0
M  END
> <activity_id>
6346926

> <molregno>
1172282

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822204

> <full_mwt>
449.44

> <full_molformula>
C21H25F6N3O

> <canonical_smiles>
CC(CNC1CCCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
11.1

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
   14.7444   -3.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7432   -4.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1716   -3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4563   -3.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1745   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4572   -4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4557   -5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1706   -6.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8886   -5.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8867   -4.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288   -4.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3143   -4.3525    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0289   -5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3083   -5.1708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1705   -6.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4560   -7.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8850   -7.2402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1625   -7.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6006   -4.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3156   -4.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5995   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0296   -4.3476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7446   -4.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7456   -5.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4606   -5.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1746   -5.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8896   -5.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6035   -5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3185   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 11 13  1  0
 27 28  1  0
  5  3  2  0
 28 29  1  0
M  END
> <activity_id>
6346931

> <molregno>
1172398

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822319

> <full_mwt>
423.4

> <full_molformula>
C19H23F6N3O

> <canonical_smiles>
CCCCNCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
5.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
   14.7444   -3.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7432   -4.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1716   -3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4563   -3.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1745   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4572   -4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4557   -5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1706   -6.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8886   -5.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8867   -4.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288   -4.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3143   -4.3525    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0289   -5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3083   -5.1708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1705   -6.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4560   -7.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8850   -7.2402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1625   -7.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6006   -4.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3156   -4.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5995   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0296   -4.3476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7446   -4.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7456   -5.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4606   -5.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1746   -5.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8896   -5.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6035   -5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3185   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 11 13  1  0
 27 28  1  0
  5  3  2  0
 28 29  1  0
M  END
> <activity_id>
6346931

> <molregno>
1172398

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822319

> <full_mwt>
423.4

> <full_molformula>
C19H23F6N3O

> <canonical_smiles>
CCCCNCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
5.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   15.9319  -10.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9307  -10.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3591  -10.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6438   -9.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3620  -10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6447  -11.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6432  -12.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3581  -12.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0761  -12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0742  -11.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2163  -11.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5018  -10.8608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2164  -12.0982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4958  -11.6792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3580  -13.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6435  -13.7483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0725  -13.7485    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3500  -14.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7881  -10.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5031  -11.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7870  -10.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2171  -10.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9321  -11.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9331  -12.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6481  -12.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3621  -12.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6492  -13.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9880  -13.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2440  -14.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0690  -14.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3228  -13.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  1  0
 27 28  1  0
 11 13  1  0
  5  3  2  0
 11 14  1  0
  6  7  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
M  END
> <activity_id>
6346934

> <molregno>
1172401

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822321

> <full_mwt>
449.44

> <full_molformula>
C21H25F6N3O

> <canonical_smiles>
CN(CCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCC1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   15.9319  -10.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9307  -10.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3591  -10.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6438   -9.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3620  -10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6447  -11.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6432  -12.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3581  -12.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0761  -12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0742  -11.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2163  -11.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5018  -10.8608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2164  -12.0982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4958  -11.6792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3580  -13.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6435  -13.7483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0725  -13.7485    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3500  -14.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7881  -10.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5031  -11.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7870  -10.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2171  -10.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9321  -11.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9331  -12.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6481  -12.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3621  -12.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6492  -13.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9880  -13.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2440  -14.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0690  -14.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3228  -13.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  1  0
 27 28  1  0
 11 13  1  0
  5  3  2  0
 11 14  1  0
  6  7  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
M  END
> <activity_id>
6346934

> <molregno>
1172401

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822321

> <full_mwt>
449.44

> <full_molformula>
C21H25F6N3O

> <canonical_smiles>
CN(CCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCC1

> <curated_values>
17.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.4306  -18.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318  -19.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034  -18.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0005  -19.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178  -20.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193  -21.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044  -21.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864  -20.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1462  -20.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607  -19.7650    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461  -21.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0045  -22.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7044  -19.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939  -20.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 11 13  1  0
 27 28  1  0
  5  3  2  0
 28 29  2  0
 11 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
6346935

> <molregno>
1172402

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822322

> <full_mwt>
443.39

> <full_molformula>
C21H19F6N3O

> <canonical_smiles>
OC(CNCCNc1ccccc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    2.9939  -20.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 11 13  1  0
 27 28  1  0
  5  3  2  0
 28 29  2  0
 11 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
6346935

> <molregno>
1172402

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822322

> <full_mwt>
443.39

> <full_molformula>
C21H19F6N3O

> <canonical_smiles>
OC(CNCCNc1ccccc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
13.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    7.0402  -18.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6114  -19.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8954  -18.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3254  -19.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0404  -19.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414  -20.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7565  -20.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  5  6  1  0
 11 13  1  0
  5  3  2  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
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 10  5  1  0
 20 22  1  0
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 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
M  END
> <activity_id>
6346936

> <molregno>
1172403

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822323

> <full_mwt>
367.29

> <full_molformula>
C15H15F6N3O

> <canonical_smiles>
NCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
3.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    7.0402  -18.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0391  -19.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0
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 11 13  1  0
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 11 14  1  0
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  1  2  1  0
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 15 18  1  0
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 10 19  1  0
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 19 20  1  0
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 10  5  1  0
 20 22  1  0
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 22 23  1  0
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 23 24  1  0
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M  END
> <activity_id>
6346936

> <molregno>
1172403

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822323

> <full_mwt>
367.29

> <full_molformula>
C15H15F6N3O

> <canonical_smiles>
NCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
3.1

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   14.5944  -17.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5932  -18.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0216  -17.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3063  -17.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0245  -18.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3072  -19.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3057  -19.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0206  -20.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7386  -19.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7367  -19.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8788  -19.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4500  -19.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4494  -19.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7294  -18.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 18  1  0
  8  9  1  0
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 19 20  1  0
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 19 21  1  0
 10  5  1  0
 20 22  1  0
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 22 23  1  0
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 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 11 13  1  0
 27 28  1  0
  5  3  2  0
 28 29  1  0
 11 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  1  0
 31 26  1  0
  8 15  1  0
 25 32  1  0
 32 33  1  0
  1  2  1  0
 15 16  1  0
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 15 17  1  0
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 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END
> <activity_id>
6346937

> <molregno>
1172404

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822324

> <full_mwt>
531.59

> <full_molformula>
C27H35F6N3O

> <canonical_smiles>
OC(CNCCN(C1CCCCC1)C1CCCCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
24.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0
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  4  1  2  0
 19 20  1  0
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 10  5  1  0
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 22 23  1  0
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 23 24  1  0
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 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 11 13  1  0
 27 28  1  0
  5  3  2  0
 28 29  1  0
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 29 30  1  0
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 30 31  1  0
 31 26  1  0
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M  END
> <activity_id>
6346937

> <molregno>
1172404

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822324

> <full_mwt>
531.59

> <full_molformula>
C27H35F6N3O

> <canonical_smiles>
OC(CNCCN(C1CCCCC1)C1CCCCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
24.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 11 14  1  0
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  1  2  1  0
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 10  5  1  0
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M  END
> <activity_id>
6346938

> <molregno>
1172405

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822325

> <full_mwt>
409.37

> <full_molformula>
C18H21F6N3O

> <canonical_smiles>
CC(C)NCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
12.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   10.3235  -24.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0
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M  END
> <activity_id>
6346938

> <molregno>
1172405

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822325

> <full_mwt>
409.37

> <full_molformula>
C18H21F6N3O

> <canonical_smiles>
CC(C)NCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
12.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
6346939

> <molregno>
1172406

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822326

> <full_mwt>
407.36

> <full_molformula>
C18H19F6N3O

> <canonical_smiles>
OC(CNCCNC1CC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
2.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    1.6237    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248   -0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -0.5708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
 27 26  1  0
 28 27  1  0
 26 28  1  0
  5  6  1  0
 11 13  1  0
M  END
> <activity_id>
6346939

> <molregno>
1172406

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822326

> <full_mwt>
407.36

> <full_molformula>
C18H19F6N3O

> <canonical_smiles>
OC(CNCCNC1CC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
2.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
    5.9611    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729    2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3912    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739    0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6723   -0.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873   -0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1053   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    1.1309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -0.1066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    0.3125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3872   -1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -1.7567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016   -1.7568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792   -2.1667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8173    1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    1.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2462    1.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9612    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9623   -0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6773   -0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6783   -1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3933   -1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9644   -1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6708   -2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 11 13  1  0
 26 28  1  0
  5  3  2  0
 26 29  1  0
M  END
> <activity_id>
6346940

> <molregno>
1172407

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822327

> <full_mwt>
423.4

> <full_molformula>
C19H23F6N3O

> <canonical_smiles>
CC(C)(C)NCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
11.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
    5.9611    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729    2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3912    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739    0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6723   -0.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873   -0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1053   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    1.1309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -0.1066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    0.3125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3872   -1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -1.7567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016   -1.7568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792   -2.1667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8173    1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    1.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2462    1.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9612    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9623   -0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6773   -0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6783   -1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3933   -1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9644   -1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6708   -2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 11 13  1  0
 26 28  1  0
  5  3  2  0
 26 29  1  0
M  END
> <activity_id>
6346940

> <molregno>
1172407

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822327

> <full_mwt>
423.4

> <full_molformula>
C19H23F6N3O

> <canonical_smiles>
CC(C)(C)NCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
11.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   15.8527    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8516    0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2800    1.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5646    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2828    0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5656    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5640   -0.3629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2790   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9970   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9950    0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1372    0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4226    0.8725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1372   -0.3649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4167    0.0542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2789   -1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643   -2.0150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9933   -2.0152    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2708   -2.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7089    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4239    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7079    1.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1379    0.8774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8529    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8539   -0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5690   -0.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5700   -1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9089   -2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1648   -2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9899   -2.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2437   -2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
 26 27  1  0
  5  6  1  0
 11 13  1  0
  5  3  2  0
 11 14  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END
> <activity_id>
6346941

> <molregno>
1172408

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822328

> <full_mwt>
435.41

> <full_molformula>
C20H23F6N3O

> <canonical_smiles>
OC(CNCCNC1CCCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   15.8527    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8516    0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2800    1.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5646    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2828    0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5656    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5640   -0.3629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2790   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9970   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9950    0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1372    0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4226    0.8725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1372   -0.3649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4167    0.0542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2789   -1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643   -2.0150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9933   -2.0152    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2708   -2.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7089    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4239    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7079    1.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1379    0.8774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8529    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8539   -0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5690   -0.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5700   -1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9089   -2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1648   -2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9899   -2.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2437   -2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  8 15  1  0
  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
 26 27  1  0
  5  6  1  0
 11 13  1  0
  5  3  2  0
 11 14  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END
> <activity_id>
6346941

> <molregno>
1172408

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822328

> <full_mwt>
435.41

> <full_molformula>
C20H23F6N3O

> <canonical_smiles>
OC(CNCCNC1CCCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
3.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -4.0723   -4.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -5.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450   -4.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -4.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -5.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594   -5.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
6346942

> <molregno>
1172409

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822329

> <full_mwt>
449.44

> <full_molformula>
C21H25F6N3O

> <canonical_smiles>
OC(CNCCNC1CCCCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
2.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 10  5  1  0
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M  END
> <activity_id>
6346942

> <molregno>
1172409

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822329

> <full_mwt>
449.44

> <full_molformula>
C21H25F6N3O

> <canonical_smiles>
OC(CNCCNC1CCCCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
2.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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M  END
> <activity_id>
6346943

> <molregno>
1172410

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822330

> <full_mwt>
423.4

> <full_molformula>
C19H23F6N3O

> <canonical_smiles>
CC(C)N(C)CCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
9.03

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0
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M  END
> <activity_id>
6346943

> <molregno>
1172410

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822330

> <full_mwt>
423.4

> <full_molformula>
C19H23F6N3O

> <canonical_smiles>
CC(C)N(C)CCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
9.03

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
 26 27  1  0
  5  6  1  0
 11 13  1  0
  5  3  2  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
M  END
> <activity_id>
6346944

> <molregno>
1172411

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822331

> <full_mwt>
421.39

> <full_molformula>
C19H21F6N3O

> <canonical_smiles>
OC(CNCCNC1CCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
8.54

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   16.4354   -4.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4352   -8.6400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4429   -9.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0255   -8.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
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  1  2  1  0
 15 16  1  0
  7  8  2  0
 15 17  1  0
  3  4  1  0
 15 18  1  0
  8  9  1  0
 10 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 20 22  1  0
  2  6  2  0
 22 23  1  0
  2 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
 26 27  1  0
  5  6  1  0
 11 13  1  0
  5  3  2  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
M  END
> <activity_id>
6346944

> <molregno>
1172411

> <standard_relation>
=

> <pubmed_id>
21854078

> <chembl_id>
CHEMBL1822331

> <full_mwt>
421.39

> <full_molformula>
C19H21F6N3O

> <canonical_smiles>
OC(CNCCNC1CCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12

> <curated_values>
8.54

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   -2.8498   -0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8559   -1.8525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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 13 11  1  0
 14 13  1  0
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 28  1  1  0
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 25 30  1  0
  2 31  1  0
 23 32  1  0
 20 33  1  0
M  END
> <activity_id>
6354324

> <molregno>
1174601

> <standard_relation>
=

> <pubmed_id>
21784634

> <chembl_id>
CHEMBL1824499

> <full_mwt>
478.97

> <full_molformula>
C25H29ClF2N2O3

> <canonical_smiles>
COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 40  0  0  0  0  0  0  0  0999 V2000
   13.8260    2.2687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 20  1  0
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 18 21  1  0
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 27 28  1  0
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 29 30  1  0
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 33 34  1  0
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 34 35  1  0
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M  END
> <activity_id>
6354286

> <molregno>
1174603

> <standard_relation>
<

> <pubmed_id>
21784634

> <chembl_id>
CHEMBL1824501

> <full_mwt>
548.12

> <full_molformula>
C29H42ClN3O5

> <canonical_smiles>
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(OCCOC)c1.Cl

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    5.2361    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  1
 28 29  1  0
  8  9  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  2  3  2  0
 23 32  1  0
 14 16  2  0
 32 33  1  0
  4  5  2  0
 33 34  1  0
 15 17  1  0
 34 35  1  0
 35 36  1  0
 15 18  1  0
  6 37  2  0
 19 17  1  0
  7 38  1  0
M  END
> <activity_id>
6354321

> <molregno>
1174603

> <standard_relation>
=

> <pubmed_id>
21784634

> <chembl_id>
CHEMBL1824501

> <full_mwt>
548.12

> <full_molformula>
C29H42ClN3O5

> <canonical_smiles>
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(OCCOC)c1.Cl

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   -3.9214   -0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378   -0.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400   -1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274   -1.8521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110   -1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -0.6152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6463    1.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7884   -0.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   -0.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -3.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  1  1  6
  7  8  1  1
  8  9  1  0
  8 10  2  0
  9 11  1  0
  9 12  1  0
 13 11  1  0
 14 13  1  0
 11 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  1  1  0
 26 29  1  0
 25 30  1  0
  2 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 23 37  1  0
M  END
> <activity_id>
6354322

> <molregno>
1174606

> <standard_relation>
=

> <pubmed_id>
21784634

> <chembl_id>
CHEMBL1824504

> <full_mwt>
518.6

> <full_molformula>
C28H36F2N2O5

> <canonical_smiles>
COCCOc1cc(CCOC)cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   -3.9240    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214   -0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378   -0.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400   -1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274   -1.8521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110   -1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -0.6152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3649   -2.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6463    1.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7884   -0.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5018   -3.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  1  1  6
  7  8  1  1
  8  9  1  0
  8 10  2  0
  9 11  1  0
  9 12  1  0
 13 11  1  0
 14 13  1  0
 11 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  1  1  0
 26 29  1  0
 25 30  1  0
  2 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 23 37  1  0
M  END
> <activity_id>
6354333

> <molregno>
1174606

> <standard_relation>
=

> <pubmed_id>
21784634

> <chembl_id>
CHEMBL1824504

> <full_mwt>
518.6

> <full_molformula>
C28H36F2N2O5

> <canonical_smiles>
COCCOc1cc(CCOC)cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -3.2124    1.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5006    2.2705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -1.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2147   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
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 12 13  1  1
 13 14  1  0
 13 15  2  0
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 22 26  1  0
 26 27  1  0
 27 28  1  0
  5 29  2  0
  6 30  1  0
 25 31  1  0
 28 32  1  0
M  END
> <activity_id>
6354323

> <molregno>
1174607

> <standard_relation>
=

> <pubmed_id>
21784634

> <chembl_id>
CHEMBL1824505

> <full_mwt>
458.0

> <full_molformula>
C25H32ClN3O3

> <canonical_smiles>
COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   18.6500  -16.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0
 21 24  2  0
  5  6  1  0
 23 25  1  0
 12 13  2  0
 25 26  1  0
 13  8  1  0
 26 27  1  0
 13 14  1  0
 27 28  1  0
 27 29  2  0
M  END
> <activity_id>
6381944

> <molregno>
1178500

> <standard_relation>
=

> <pubmed_id>
21871798

> <chembl_id>
CHEMBL1833979

> <full_mwt>
497.35

> <full_molformula>
C19H18BrFN4O4S

> <canonical_smiles>
O=C(O)CCc1nc2nc(N3CCC(Oc4cc(F)ccc4Br)CC3)sc2c(=O)[nH]1

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.3546   -2.0411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    0.0827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -1.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -0.3850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -0.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -0.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604    1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    0.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604    1.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  2 18  1  0
  3 10  2  0
  4  6  1  0
  4  7  1  0
  4  9  1  0
  5  7  1  0
  5 10  1  0
  6 12  2  0
  7 11  2  0
  8 10  1  0
  8 13  1  0
  8 14  2  0
  9 16  2  0
  9 17  1  0
 11 12  1  0
 12 20  1  0
 13 15  2  0
 14 19  1  0
 15 18  1  0
 16 21  1  0
 17 22  2  0
 18 19  2  0
 21 23  2  0
 22 23  1  0
M  END
> <activity_id>
18862522

> <molregno>
1236688

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL1896117

> <full_mwt>
346.22

> <full_molformula>
C17H13Cl2N3O

> <canonical_smiles>
Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.3546   -2.0411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    0.0827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -1.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -0.3850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -0.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -0.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0585   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604    1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1600    0.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604    1.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  2 18  1  0
  3 10  2  0
  4  6  1  0
  4  7  1  0
  4  9  1  0
  5  7  1  0
  5 10  1  0
  6 12  2  0
  7 11  2  0
  8 10  1  0
  8 13  1  0
  8 14  2  0
  9 16  2  0
  9 17  1  0
 11 12  1  0
 12 20  1  0
 13 15  2  0
 14 19  1  0
 15 18  1  0
 16 21  1  0
 17 22  2  0
 18 19  2  0
 21 23  2  0
 22 23  1  0
M  END
> <activity_id>
18862522

> <molregno>
1236688

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL1896117

> <full_mwt>
346.22

> <full_molformula>
C17H13Cl2N3O

> <canonical_smiles>
Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
30.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 41 47  0  0  0  0  0  0  0  0999 V2000
    2.7633   -8.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -8.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -7.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -7.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -7.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885   -6.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146   -6.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733   -7.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -8.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -9.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -9.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -9.0118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081  -10.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248  -10.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252  -11.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095  -11.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921  -11.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953  -10.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -9.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -9.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -9.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -9.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -8.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -9.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -7.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652   -8.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969   -8.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -9.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -9.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320   -9.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546   -9.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906  -10.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032  -10.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824  -10.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -9.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -7.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756  -11.8893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404  -11.8950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781   -7.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  6
  4  5  1  0
 12 20  1  0
  1 33  1  6
 20 21  1  0
 21 22  1  0
 32  2  1  0
 22 23  1  0
  2  3  1  0
 21 24  2  0
  9  4  1  0
 23 25  2  0
 25 29  1  0
 10 11  1  0
 28 26  1  0
 11 12  1  0
 26 27  2  0
 27 23  1  0
 28 29  2  0
 12 13  1  0
 13  4  1  0
  3  1  1  0
  5  6  1  0
 29 30  1  0
 30  1  1  0
  1 31  1  0
 31 28  1  0
 14 15  2  0
  6  7  1  0
 32 33  2  0
 15 16  1  0
 33 34  1  0
  7  8  1  0
 34 35  2  0
 16 17  2  0
 35 36  1  0
  8  4  1  0
 36 37  2  0
 37 32  1  0
 17 18  1  0
  3 38  2  0
  9 10  1  0
 18 39  1  0
 18 19  2  0
 16 40  1  0
 19 14  1  0
 13 41  2  0
M  END
> <activity_id>
13459504

> <molregno>
1250535

> <standard_relation>
=

> <pubmed_id>
24900761

> <chembl_id>
CHEMBL1910936

> <full_mwt>
557.6

> <full_molformula>
C31H29F2N5O3

> <canonical_smiles>
O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 37  0  0  0  0  0  0  0  0999 V2000
   -1.9417    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    0.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    1.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    2.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    2.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    3.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    2.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -0.2748    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -0.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -0.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3659   -2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -2.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589   -2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5265   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -0.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901   -1.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -2.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151   -1.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  8 10  1  0
 19 20  1  0
  2  3  2  0
 20 21  2  0
 21 15  1  0
  3 11  1  0
 16 22  2  0
  5  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
  1  2  1  0
 24 25  1  0
 11 13  1  0
 25 26  2  0
 26 16  1  0
  5  7  1  0
  1 27  1  0
 11 14  2  0
 27 28  2  0
  2  4  1  0
 28 29  1  0
 12 15  1  0
 29 30  2  0
  4  8  1  0
 30 31  1  0
 13 16  1  0
 31 32  2  0
 32 27  1  0
 15 17  2  0
  8  9  1  0
 33 34  2  0
 33 35  1  0
 30 33  1  0
M  CHG  2  33   1  35  -1
M  END
> <activity_id>
7927642

> <molregno>
1262432

> <standard_relation>
=

> <pubmed_id>
21669526

> <chembl_id>
CHEMBL1914990

> <full_mwt>
495.52

> <full_molformula>
C26H30N3O5P

> <canonical_smiles>
CC(C)N(/C(Cc1ccc([N+](=O)[O-])cc1)=N/P(=O)(Oc1ccccc1)Oc1ccccc1)C(C)C

> <curated_values>
10.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    8.6944    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6932   -0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4063    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1216    0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219   -0.6732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   -0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4007   -0.2573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3120    1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
7929182

> <molregno>
1263477

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916025

> <full_mwt>
293.31

> <full_molformula>
C16H12FN5

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2ncn[nH]2)n2ccccc12

> <curated_values>
8.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
7929182

> <molregno>
1263477

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916025

> <full_mwt>
293.31

> <full_molformula>
C16H12FN5

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2ncn[nH]2)n2ccccc12

> <curated_values>
8.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
7929183

> <molregno>
1263478

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916026

> <full_mwt>
307.33

> <full_molformula>
C17H14FN5

> <canonical_smiles>
Cc1n[nH]c(-c2nc(Cc3ccccc3F)c3ccccn23)n1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
7929183

> <molregno>
1263478

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916026

> <full_mwt>
307.33

> <full_molformula>
C17H14FN5

> <canonical_smiles>
Cc1n[nH]c(-c2nc(Cc3ccccc3F)c3ccccn23)n1

> <curated_values>
1.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
7929184

> <molregno>
1263479

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916027

> <full_mwt>
361.3

> <full_molformula>
C17H11F4N5

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(C(F)(F)F)n[nH]2)n2ccccc12

> <curated_values>
6.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0
 23 25  1  0
 11 12  2  0
 23 26  1  0
M  END
> <activity_id>
7929184

> <molregno>
1263479

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916027

> <full_mwt>
361.3

> <full_molformula>
C17H11F4N5

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(C(F)(F)F)n[nH]2)n2ccccc12

> <curated_values>
6.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
7929185

> <molregno>
1263480

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916028

> <full_mwt>
343.31

> <full_molformula>
C17H12F3N5

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(C(F)F)n[nH]2)n2ccccc12

> <curated_values>
0.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 13 14  2  0
  1  2  1  0
 14 15  1  0
  5  4  1  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
  7 17  1  0
  7  8  2  0
 16 18  1  0
 17 19  2  0
  8  9  1  0
  9  5  2  0
  4  1  2  0
  9 10  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 17  1  0
  5  6  1  0
 20 23  1  0
 10 11  1  0
 23 24  1  0
 23 25  1  0
M  END
> <activity_id>
7929185

> <molregno>
1263480

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916028

> <full_mwt>
343.31

> <full_molformula>
C17H12F3N5

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(C(F)F)n[nH]2)n2ccccc12

> <curated_values>
0.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 13 14  2  0
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 17 19  2  0
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  4  1  2  0
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 19 20  1  0
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 11 12  2  0
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 26 27  2  0
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 27 28  1  0
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 28 29  2  0
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M  END
> <activity_id>
7929186

> <molregno>
1263481

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916029

> <full_mwt>
383.43

> <full_molformula>
C23H18FN5

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(Cc3ccccc3)n[nH]2)n2ccccc12

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
7929186

> <molregno>
1263481

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916029

> <full_mwt>
383.43

> <full_molformula>
C23H18FN5

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(Cc3ccccc3)n[nH]2)n2ccccc12

> <curated_values>
0.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0
  5  4  1  0
 10 11  1  0
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  4  1  2  0
 23 24  1  0
 11 12  2  0
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  5  6  1  0
 23 26  1  0
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 13 14  2  0
 24 28  1  0
  1  2  1  0
 24 29  1  0
M  END
> <activity_id>
7929187

> <molregno>
1263482

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916030

> <full_mwt>
411.31

> <full_molformula>
C18H11F6N5

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(C(F)(F)C(F)(F)F)n[nH]2)n2ccccc12

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
7929187

> <molregno>
1263482

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916030

> <full_mwt>
411.31

> <full_molformula>
C18H11F6N5

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(C(F)(F)C(F)(F)F)n[nH]2)n2ccccc12

> <curated_values>
3.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 17 19  2  0
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M  END
> <activity_id>
7929189

> <molregno>
1263484

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916032

> <full_mwt>
336.33

> <full_molformula>
C17H13FN6O

> <canonical_smiles>
NC(=O)c1n[nH]c(-c2nc(Cc3ccccc3F)c3ccccn23)n1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
7929189

> <molregno>
1263484

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916032

> <full_mwt>
336.33

> <full_molformula>
C17H13FN6O

> <canonical_smiles>
NC(=O)c1n[nH]c(-c2nc(Cc3ccccc3F)c3ccccn23)n1

> <curated_values>
13.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
7929190

> <molregno>
1263485

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916033

> <full_mwt>
362.29

> <full_molformula>
C16H10F4N6

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(C(F)(F)F)n[nH]2)n2cccnc12

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0
 20 23  1  0
 10 11  1  0
 23 24  1  0
 23 25  1  0
 11 12  2  0
 23 26  1  0
M  END
> <activity_id>
7929190

> <molregno>
1263485

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916033

> <full_mwt>
362.29

> <full_molformula>
C16H10F4N6

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(C(F)(F)F)n[nH]2)n2cccnc12

> <curated_values>
28.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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M  END
> <activity_id>
7929192

> <molregno>
1263487

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916035

> <full_mwt>
361.3

> <full_molformula>
C17H11F4N5

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(C(F)(F)F)n[nH]2)c2ccccn12

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 16 11  1  0
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  7 17  1  0
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 16 18  1  0
 17 19  2  0
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M  END
> <activity_id>
7929192

> <molregno>
1263487

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916035

> <full_mwt>
361.3

> <full_molformula>
C17H11F4N5

> <canonical_smiles>
Fc1ccccc1Cc1nc(-c2nc(C(F)(F)F)n[nH]2)c2ccccn12

> <curated_values>
17.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 11 12  2  0
  2  3  2  0
 12 13  1  0
  3  6  1  0
 13 14  2  0
  1  2  1  0
 14 15  1  0
  5  4  1  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
  7 17  1  0
 17 18  2  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  4  1  2  0
 18 19  1  0
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 21 17  1  0
  9 10  1  0
 19 22  1  0
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 22 23  1  0
 10 11  1  0
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M  END
> <activity_id>
7929193

> <molregno>
1263488

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916036

> <full_mwt>
345.29

> <full_molformula>
C15H10F3N7

> <canonical_smiles>
FC(F)(F)c1n[nH]c(-c2nc(Cc3cncnc3)c3ccccn23)n1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 17 18  2  0
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M  END
> <activity_id>
7929193

> <molregno>
1263488

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916036

> <full_mwt>
345.29

> <full_molformula>
C15H10F3N7

> <canonical_smiles>
FC(F)(F)c1n[nH]c(-c2nc(Cc3cncnc3)c3ccccn23)n1

> <curated_values>
19.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
7929194

> <molregno>
1263489

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916037

> <full_mwt>
359.31

> <full_molformula>
C16H12F3N7

> <canonical_smiles>
Cc1ncc(Cc2nc(-c3nc(C(F)(F)F)n[nH]3)n3ccccc23)cn1

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    7.2660    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
 12 13  1  0
  3  6  1  0
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  1  2  1  0
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 16 11  1  0
  6  7  1  0
  7 17  1  0
 17 18  2  0
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M  END
> <activity_id>
7929194

> <molregno>
1263489

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916037

> <full_mwt>
359.31

> <full_molformula>
C16H12F3N7

> <canonical_smiles>
Cc1ncc(Cc2nc(-c3nc(C(F)(F)F)n[nH]3)n3ccccc23)cn1

> <curated_values>
27.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   14.9493    1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7455    1.5295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0
 13 14  2  0
  1  2  1  0
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  5  4  1  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
  7 17  1  0
 17 18  2  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  4  1  2  0
 18 19  1  0
 19 20  2  0
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  2  3  2  0
  4 27  1  0
M  END
> <activity_id>
7929195

> <molregno>
1263490

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916038

> <full_mwt>
377.31

> <full_molformula>
C16H11F4N7

> <canonical_smiles>
Cc1ncc(Cc2nc(-c3nc(C(F)(F)F)n[nH]3)n3cccc(F)c23)cn1

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    9.0349   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0042   -4.4875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9493    1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7455    1.5295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
  3  6  1  0
 13 14  2  0
  1  2  1  0
 14 15  1  0
  5  4  1  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
  7 17  1  0
 17 18  2  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  4  1  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
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 22 23  1  0
 10 11  1  0
 22 24  1  0
 22 25  1  0
 11 12  2  0
 14 26  1  0
  2  3  2  0
  4 27  1  0
M  END
> <activity_id>
7929195

> <molregno>
1263490

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916038

> <full_mwt>
377.31

> <full_molformula>
C16H11F4N7

> <canonical_smiles>
Cc1ncc(Cc2nc(-c3nc(C(F)(F)F)n[nH]3)n3cccc(F)c23)cn1

> <curated_values>
23.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0
 12 13  1  0
  3  6  1  0
 13 14  2  0
  1  2  1  0
 14 15  1  0
  5  4  1  0
 15 16  2  0
 16 11  1  0
  6  7  1  0
  7 17  1  0
 17 18  2  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  4  1  2  0
 18 19  1  0
 19 20  2  0
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 22 23  1  0
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 11 12  2  0
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M  END
> <activity_id>
7929196

> <molregno>
1263491

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916039

> <full_mwt>
364.27

> <full_molformula>
C14H8F4N8

> <canonical_smiles>
Fc1ncncc1Cn1nc(-c2nc(C(F)(F)F)n[nH]2)c2cccnc21

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 14 15  1  0
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 11 12  2  0
 16 26  1  0
M  END
> <activity_id>
7929196

> <molregno>
1263491

> <standard_relation>
=

> <pubmed_id>
21924901

> <chembl_id>
CHEMBL1916039

> <full_mwt>
364.27

> <full_molformula>
C14H8F4N8

> <canonical_smiles>
Fc1ncncc1Cn1nc(-c2nc(C(F)(F)F)n[nH]2)c2cccnc21

> <curated_values>
20.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.1369   -4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -4.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -4.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075   -3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -5.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -5.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -4.2562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -3.2613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075   -2.8494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -4.0851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -3.6732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877   -4.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -2.4375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -4.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  3  4  1  0
  4  5  1  0
  1  6  2  0
  1  7  1  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 11 13  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
 19 20  1  0
 12 19  1  0
 16 26  1  0
  2 12  1  0
 11 27  2  0
 11 28  2  0
M  END
> <activity_id>
7939388

> <molregno>
1263772

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916317

> <full_mwt>
440.92

> <full_molformula>
C18H24ClF3N2O3S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
4.42

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.1369   -4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -4.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -4.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075   -3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -5.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -5.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -4.2562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -3.2613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075   -2.8494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -4.0851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -3.6732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877   -4.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -2.4375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -4.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  3  4  1  0
  4  5  1  0
  1  6  2  0
  1  7  1  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 11 13  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
 19 20  1  0
 12 19  1  0
 16 26  1  0
  2 12  1  0
 11 27  2  0
 11 28  2  0
M  END
> <activity_id>
7939388

> <molregno>
1263772

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916317

> <full_mwt>
440.92

> <full_molformula>
C18H24ClF3N2O3S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
4.42

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.7379  -10.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -9.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1696   -9.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8854   -8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262  -10.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538  -10.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4692   -9.4207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5970   -8.4243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8854   -8.0119    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105   -9.2493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -8.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -8.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829   -7.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -8.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829   -9.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -8.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -7.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -7.5993    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8980   -9.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -9.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953   -7.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446   -7.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322   -6.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279   -6.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  1  6  2  0
  1  7  1  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 11 13  1  0
 19 20  1  0
 12 19  1  0
 16 21  1  0
  2 12  1  0
 11 22  2  0
 11 23  2  0
 20 24  1  0
  1  2  1  0
  2  3  1  6
  3  4  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 20  1  0
M  END
> <activity_id>
7939389

> <molregno>
1263773

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916318

> <full_mwt>
426.89

> <full_molformula>
C17H22ClF3N2O3S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
6.01

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.7379  -10.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -9.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1696   -9.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8854   -8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262  -10.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538  -10.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4692   -9.4207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5970   -8.4243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8854   -8.0119    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105   -9.2493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -8.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -8.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829   -7.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -8.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829   -9.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -8.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -7.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -7.5993    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8980   -9.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -9.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953   -7.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446   -7.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322   -6.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279   -6.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  1  6  2  0
  1  7  1  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 11 13  1  0
 19 20  1  0
 12 19  1  0
 16 21  1  0
  2 12  1  0
 11 22  2  0
 11 23  2  0
 20 24  1  0
  1  2  1  0
  2  3  1  6
  3  4  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 20  1  0
M  END
> <activity_id>
7939389

> <molregno>
1263773

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916318

> <full_mwt>
426.89

> <full_molformula>
C17H22ClF3N2O3S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
6.01

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.1369   -4.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -4.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -4.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -5.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -5.3225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -4.2577    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -3.2624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -2.8504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628   -4.0865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -3.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -2.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -4.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -2.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -2.4384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1915   -4.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -1.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  1  6  2  0
  1  7  1  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 11 13  1  0
 19 20  1  0
 12 19  1  0
 16 21  1  0
  2 12  1  0
 11 22  2  0
 11 23  2  0
 20 24  1  0
  1  2  1  0
  2  3  1  6
 24 25  1  0
 25 26  1  0
 26 20  1  0
M  END
> <activity_id>
7939390

> <molregno>
1263774

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916319

> <full_mwt>
412.86

> <full_molformula>
C16H20ClF3N2O3S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
11.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
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   -0.1369   -4.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -4.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0082   -2.8504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628   -4.0865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -3.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -2.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8478   -2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -2.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -2.4384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -4.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -4.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -1.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  1  6  2  0
  1  7  1  0
  5  8  1  0
  5  9  1  0
  5 10  1  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 11 13  1  0
 19 20  1  0
 12 19  1  0
 16 21  1  0
  2 12  1  0
 11 22  2  0
 11 23  2  0
 20 24  1  0
  1  2  1  0
  2  3  1  6
 24 25  1  0
 25 26  1  0
 26 20  1  0
M  END
> <activity_id>
7939390

> <molregno>
1263774

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916319

> <full_mwt>
412.86

> <full_molformula>
C16H20ClF3N2O3S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
11.1

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
  2  3  1  6
 11 14  1  0
 13 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <activity_id>
7939391

> <molregno>
1263775

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916320

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
13.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
  2  3  1  6
 11 14  1  0
 13 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <activity_id>
7939391

> <molregno>
1263775

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916320

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
13.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
  2  3  1  6
 11 14  1  0
 13 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <activity_id>
7939392

> <molregno>
1263776

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916321

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
15.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
  2  3  1  6
 11 14  1  0
 13 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <activity_id>
7939392

> <molregno>
1263776

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916321

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
15.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
  2  3  1  6
 11 14  1  0
 13 27  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 28 27  1  0
M  END
> <activity_id>
7939393

> <molregno>
1263777

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916322

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
18.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
  2  3  1  6
 11 14  1  0
 13 27  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 28 27  1  0
M  END
> <activity_id>
7939393

> <molregno>
1263777

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916322

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
18.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4606   -1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
  2  3  1  6
 11 14  1  0
 13 27  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 28 27  1  0
M  END
> <activity_id>
7939394

> <molregno>
1263778

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916323

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
18.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
  2  3  1  6
 11 14  1  0
 13 27  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 28 27  1  0
M  END
> <activity_id>
7939394

> <molregno>
1263778

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916323

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
18.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  0
  2  3  1  6
 11 14  1  0
 13 26  1  0
 24 25  1  0
 25 28  1  0
 28 27  1  0
 27 26  1  0
M  END
> <activity_id>
7939395

> <molregno>
1263779

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916324

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
26.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4606   -1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  0
  2  3  1  6
 11 14  1  0
 13 26  1  0
 24 25  1  0
 25 28  1  0
 28 27  1  0
 27 26  1  0
M  END
> <activity_id>
7939395

> <molregno>
1263779

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916324

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
26.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -1.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 28  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
  2  3  1  6
 11 14  1  0
 13 26  1  0
 28 24  1  0
 24 25  1  0
 25 27  1  0
 27 26  1  0
M  END
> <activity_id>
7939396

> <molregno>
1263780

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916325

> <full_mwt>
444.86

> <full_molformula>
C16H20ClF3N2O5S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
27.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -1.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 28  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
  2  3  1  6
 11 14  1  0
 13 26  1  0
 28 24  1  0
 24 25  1  0
 25 27  1  0
 27 26  1  0
M  END
> <activity_id>
7939396

> <molregno>
1263780

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916325

> <full_mwt>
444.86

> <full_molformula>
C16H20ClF3N2O5S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
27.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -1.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 28  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
  2  3  1  6
 11 14  1  0
 13 26  1  0
 28 24  1  0
 24 25  1  0
 25 27  1  0
 27 26  1  0
M  END
> <activity_id>
7939397

> <molregno>
1263781

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916326

> <full_mwt>
444.86

> <full_molformula>
C16H20ClF3N2O5S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
20.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442   -3.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300   -2.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -1.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 28  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
  2  3  1  6
 11 14  1  0
 13 26  1  0
 28 24  1  0
 24 25  1  0
 25 27  1  0
 27 26  1  0
M  END
> <activity_id>
7939397

> <molregno>
1263781

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916326

> <full_mwt>
444.86

> <full_molformula>
C16H20ClF3N2O5S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
20.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491   -2.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002   -3.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
  2  3  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 13  1  0
M  END
> <activity_id>
7939398

> <molregno>
1263782

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916327

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
19.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491   -2.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002   -3.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
  2  3  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 13  1  0
M  END
> <activity_id>
7939398

> <molregno>
1263782

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916327

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
19.1

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491   -2.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002   -3.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
  2  3  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 13 27  1  0
M  END
> <activity_id>
7939399

> <molregno>
1263783

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916328

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
22.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491   -2.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002   -3.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
  2  3  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 13 27  1  0
M  END
> <activity_id>
7939399

> <molregno>
1263783

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916328

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
22.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491   -2.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
  2  3  1  6
 24 25  1  0
 25 27  1  0
 27 26  1  0
 26 13  1  0
M  END
> <activity_id>
7939400

> <molregno>
1263784

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916329

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
21.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491   -2.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
  2  3  1  6
 24 25  1  0
 25 27  1  0
 27 26  1  0
 26 13  1  0
M  END
> <activity_id>
7939400

> <molregno>
1263784

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916329

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
21.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491   -2.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
  2  3  1  6
 24 25  1  0
 25 27  1  0
 27 26  1  0
 13 26  1  0
M  END
> <activity_id>
7939401

> <molregno>
1263785

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916330

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
20.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491   -2.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
  2  3  1  6
 24 25  1  0
 25 27  1  0
 27 26  1  0
 13 26  1  0
M  END
> <activity_id>
7939401

> <molregno>
1263785

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916330

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
20.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  6
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
 24 25  1  0
 25 26  1  0
 26 13  1  0
M  END
> <activity_id>
7939402

> <molregno>
1263786

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916331

> <full_mwt>
414.83

> <full_molformula>
C15H18ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
34.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  6
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
 24 25  1  0
 25 26  1  0
 26 13  1  0
M  END
> <activity_id>
7939402

> <molregno>
1263786

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916331

> <full_mwt>
414.83

> <full_molformula>
C15H18ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
34.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  6
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
 24 25  1  0
 25 26  1  0
 13 26  1  0
M  END
> <activity_id>
7939403

> <molregno>
1263787

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916332

> <full_mwt>
414.83

> <full_molformula>
C15H18ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
28.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  6
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
 24 25  1  0
 25 26  1  0
 13 26  1  0
M  END
> <activity_id>
7939403

> <molregno>
1263787

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916332

> <full_mwt>
414.83

> <full_molformula>
C15H18ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
28.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  6
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  0
 24 26  1  0
 26 25  1  0
 25 13  1  0
M  END
> <activity_id>
7939404

> <molregno>
1263788

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916333

> <full_mwt>
414.83

> <full_molformula>
C15H18ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1COC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
25.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  6
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  0
 24 26  1  0
 26 25  1  0
 25 13  1  0
M  END
> <activity_id>
7939404

> <molregno>
1263788

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916333

> <full_mwt>
414.83

> <full_molformula>
C15H18ClF3N2O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1COC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
25.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
 24 25  1  0
 25 26  1  0
 26 13  1  0
  2  3  1  6
 25 27  1  1
M  END
> <activity_id>
7939435

> <molregno>
1263789

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916334

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <canonical_smiles>
C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1

> <curated_values>
21.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
 24 25  1  0
 25 26  1  0
 26 13  1  0
  2  3  1  6
 25 27  1  1
M  END
> <activity_id>
7939435

> <molregno>
1263789

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916334

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <canonical_smiles>
C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1

> <curated_values>
21.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
 25 24  1  0
 25 26  1  0
 26 13  1  0
  2  3  1  6
 25 27  1  6
M  END
> <activity_id>
7939436

> <molregno>
1263790

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916335

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <canonical_smiles>
C[C@@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1

> <curated_values>
21.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
 25 24  1  0
 25 26  1  0
 26 13  1  0
  2  3  1  6
 25 27  1  6
M  END
> <activity_id>
7939436

> <molregno>
1263790

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916335

> <full_mwt>
428.86

> <full_molformula>
C16H20ClF3N2O4S

> <canonical_smiles>
C[C@@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1

> <curated_values>
21.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
 24 27  1  0
 27 25  1  0
 13 25  1  0
  2  3  1  6
 27 26  1  0
 27 28  1  0
M  END
> <activity_id>
7939437

> <molregno>
1263791

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916336

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
CC1(C)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1

> <curated_values>
18.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
 24 27  1  0
 27 25  1  0
 13 25  1  0
  2  3  1  6
 27 26  1  0
 27 28  1  0
M  END
> <activity_id>
7939437

> <molregno>
1263791

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916336

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
CC1(C)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1

> <curated_values>
18.1

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
 24 27  1  0
 27 25  1  0
 25 13  1  0
  2  3  1  6
 27 26  1  0
 11 14  1  0
 27 28  1  0
M  END
> <activity_id>
7939438

> <molregno>
1263792

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916337

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
CC1(C)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1

> <curated_values>
14.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 24  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
 24 27  1  0
 27 25  1  0
 25 13  1  0
  2  3  1  6
 27 26  1  0
 11 14  1  0
 27 28  1  0
M  END
> <activity_id>
7939438

> <molregno>
1263792

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916337

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
CC1(C)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1

> <curated_values>
14.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329   -1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589   -1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 27  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
 27 24  1  0
 24 25  1  0
 25 13  1  0
  2  3  1  6
 11 14  1  0
 27 26  1  0
 27 28  1  0
M  END
> <activity_id>
7939439

> <molregno>
1263793

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916338

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
CC1(C)CO[C@@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
22.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329   -1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589   -1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 27  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  1
 27 24  1  0
 24 25  1  0
 25 13  1  0
  2  3  1  6
 11 14  1  0
 27 26  1  0
 27 28  1  0
M  END
> <activity_id>
7939439

> <molregno>
1263793

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916338

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
CC1(C)CO[C@@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
22.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   10.5963   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -4.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -0.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329   -1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589   -1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 27  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
 27 24  1  0
 24 25  1  0
 13 25  1  0
  2  3  1  6
 11 14  1  0
 27 26  1  0
 27 28  1  0
M  END
> <activity_id>
7939440

> <molregno>
1263794

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916339

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
CC1(C)CO[C@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
26.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   10.5963   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3277   -3.3584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -2.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -1.9495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -2.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1694   -3.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -1.9495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6011   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3132   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3110   -0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4482   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6603   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2454   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589   -1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  4  5  1  0
 14 16  2  0
  1  6  2  0
 14 17  2  0
  1  7  1  0
 15 18  2  0
  5  8  1  0
 18 19  1  0
  5  9  1  0
 19 20  2  0
  5 10  1  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
 22 15  1  0
 20 23  1  0
 13 27  1  0
 11 12  1  0
  1  2  1  0
 13 12  1  6
 27 24  1  0
 24 25  1  0
 13 25  1  0
  2  3  1  6
 11 14  1  0
 27 26  1  0
 27 28  1  0
M  END
> <activity_id>
7939440

> <molregno>
1263794

> <standard_relation>
=

> <pubmed_id>
21995460

> <chembl_id>
CHEMBL1916339

> <full_mwt>
442.89

> <full_molformula>
C17H22ClF3N2O4S

> <canonical_smiles>
CC1(C)CO[C@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
26.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.3908   -8.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1364   -9.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036   -9.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4709   -9.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156   -8.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057  -10.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897  -10.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895  -11.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046  -12.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236   -9.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9577  -11.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9477  -10.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2283  -10.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  2  3  1  0
 14 15  2  0
 15 10  1  0
  2 10  1  0
  7  8  1  0
  3  4  1  0
 16 17  2  0
  8  9  2  0
 17 18  1  0
  9 25  1  0
 18 19  2  0
 24  6  1  0
 19 20  1  0
  3  6  1  0
 20 21  2  0
 21 16  1  0
 13 16  1  0
  4  5  2  0
  4 22  1  0
  5  1  1  0
 22 23  1  0
 10 11  2  0
  1  2  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 27  1  0
 12 13  2  0
 27 28  2  0
  6  7  2  0
 28 29  1  0
 29 24  2  0
M  END
> <activity_id>
13431583

> <molregno>
1269707

> <standard_relation>
=

> <pubmed_id>
23837744

> <chembl_id>
CHEMBL1928737

> <full_mwt>
376.46

> <full_molformula>
C25H20N4

> <canonical_smiles>
CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2cnccc12

> <curated_values>
25.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.7775   -3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -4.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -4.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -3.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -3.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522   -3.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -3.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -4.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -4.4432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -3.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334   -3.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423   -3.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400   -2.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -2.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9561   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719   -2.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837   -1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0997   -2.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784   -0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5277   -2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8103   -0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290   -3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2436   -3.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9571   -3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9531   -2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2361   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6705   -3.4214    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1  6  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  1
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 28 31  1  0
M  END
> <activity_id>
8008658

> <molregno>
1273323

> <standard_relation>
=

> <pubmed_id>
22079761

> <chembl_id>
CHEMBL1938488

> <full_mwt>
439.95

> <full_molformula>
C23H26ClN5O2

> <canonical_smiles>
C[C@H](NC(=O)CCN1CCC(c2nc(-c3ccccn3)no2)CC1)c1ccc(Cl)cc1

> <curated_values>
31.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    9.1014   -9.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4611   -9.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802   -9.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4258   -8.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975   -8.5469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3149   -8.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435   -8.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566   -7.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7441   -8.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9225   -9.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7091   -9.4213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2325   -8.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731   -9.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5809   -9.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8536   -8.4765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3171   -7.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6670   -8.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2054   -8.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0147   -8.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5531   -9.4220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2856   -8.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9008   -9.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6373   -8.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6278  -10.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1650  -11.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9757  -11.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2491  -10.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7091   -9.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5122  -11.7673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.4459   -8.3366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1019   -7.8637    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8466   -7.6901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1  6  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 28 31  1  0
  1  2  2  0
 25 32  1  0
  2  3  1  0
 25 33  1  0
  3  4  1  0
 25 34  1  0
M  END
> <activity_id>
8008659

> <molregno>
1273326

> <standard_relation>
=

> <pubmed_id>
22079761

> <chembl_id>
CHEMBL1938491

> <full_mwt>
493.92

> <full_molformula>
C23H23ClF3N5O2

> <canonical_smiles>
O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)C(F)(F)F

> <curated_values>
35.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.3847   -6.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -7.5101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -7.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -6.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -6.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -6.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -6.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -6.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1214   -6.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8372   -6.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5489   -6.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5418   -5.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2636   -6.4663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.6798   -3.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1  6  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 28 31  1  0
  1  2  2  0
 25 32  2  0
  2  3  1  0
 32 33  1  0
  3  4  1  0
 33 34  2  0
  4  5  2  0
 34 35  1  0
  5  1  1  0
 35 36  2  0
 36 25  1  0
M  END
> <activity_id>
8008660

> <molregno>
1273327

> <standard_relation>
=

> <pubmed_id>
22079761

> <chembl_id>
CHEMBL1938492

> <full_mwt>
502.02

> <full_molformula>
C28H28ClN5O2

> <canonical_smiles>
O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccccc1)c1ccc(Cl)cc1

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.7043   -5.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -5.8740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -5.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -4.5553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -5.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481   -4.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -4.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0326   -3.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6134   -0.5640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930   -0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8941   -1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4541   -4.6918    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1  6  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
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 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 25 31  2  0
  1  2  2  0
 31 32  1  0
  2  3  1  0
 32 33  2  0
  3  4  1  0
 33 34  1  0
  4  5  2  0
 34 35  2  0
 35 25  1  0
  5  1  1  0
 28 36  1  0
M  END
> <activity_id>
8008662

> <molregno>
1273331

> <standard_relation>
=

> <pubmed_id>
22079761

> <chembl_id>
CHEMBL1938496

> <full_mwt>
503.01

> <full_molformula>
C27H27ClN6O2

> <canonical_smiles>
O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccncc1)c1ccc(Cl)cc1

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4313   -5.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -6.5960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -6.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   -5.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -5.2606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066   -5.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -5.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -5.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -5.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4620   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6087   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219   -4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0
  7  8  1  0
  8  9  2  0
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 11  6  1  0
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 15 16  1  0
 16 17  1  0
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 28 29  1  0
 29 30  2  0
 30 24  1  0
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  1  2  2  0
 31 32  1  0
  2  3  1  0
 32 33  2  0
  3  4  1  0
 33 34  1  0
  4  5  2  0
 34 35  2  0
 35 25  1  0
  5  1  1  0
 28 36  1  0
M  END
> <activity_id>
8008661

> <molregno>
1273332

> <standard_relation>
=

> <pubmed_id>
22079761

> <chembl_id>
CHEMBL1938497

> <full_mwt>
503.01

> <full_molformula>
C27H27ClN6O2

> <canonical_smiles>
O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)c1cccnc1

> <curated_values>
32.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.1134   -5.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073   -6.4418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355   -6.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9609   -2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057   -4.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251   -5.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1327   -4.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1179   -3.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3964   -3.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6751   -2.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6633   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9399   -1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268   -1.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420   -2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8509   -5.1022    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1  6  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 25 31  2  0
  1  2  2  0
 31 32  1  0
  2  3  1  0
 32 33  2  0
  3  4  1  0
 33 34  1  0
  4  5  2  0
 34 35  2  0
 35 25  1  0
  5  1  1  0
 28 36  1  0
M  END
> <activity_id>
8008663

> <molregno>
1273333

> <standard_relation>
=

> <pubmed_id>
22079761

> <chembl_id>
CHEMBL1938498

> <full_mwt>
503.01

> <full_molformula>
C27H27ClN6O2

> <canonical_smiles>
O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)c1ccccn1

> <curated_values>
33.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    2.7259   -5.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -3.9159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4557   -4.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1680   -3.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8812   -4.0018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6042   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1  6  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 25 31  2  0
  1  2  2  0
 31 32  1  0
  2  3  1  0
 32 33  2  0
  3  4  1  0
 33 34  1  0
  4  5  2  0
 34 35  2  0
 35 25  1  0
  5  1  1  0
 28 36  1  0
  6  7  2  0
 23 37  1  0
M  END
> <activity_id>
8008665

> <molregno>
1273334

> <standard_relation>
=

> <pubmed_id>
22079761

> <chembl_id>
CHEMBL1938499

> <full_mwt>
517.03

> <full_molformula>
C28H29ClN6O2

> <canonical_smiles>
CC(NC(=O)CCN1CCC(c2nc(-c3ccccn3)no2)CC1)(c1ccncc1)c1ccc(Cl)cc1

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   -6.8807   -6.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1706   -6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463   -6.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4492   -5.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1688   -5.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363   -5.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0190   -5.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -5.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -4.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399   -4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926   -4.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -4.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -4.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -4.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -3.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1205   -5.7042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  1  0
  7  8  1  0
 15 16  1  0
  3  4  2  0
 15 17  2  0
 16 18  1  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
  5  6  2  0
 20 21  1  0
  7 12  1  0
 21 22  2  0
  8  9  1  0
 22 23  1  0
  9 10  1  0
 23 24  2  0
 24 19  1  0
 10 11  1  0
 18 25  1  1
 11 12  1  0
 22 26  1  0
  6  1  1  0
 25 27  1  0
 10 13  1  0
 25 28  1  0
M  END
> <activity_id>
8008664

> <molregno>
1273351

> <standard_relation>
=

> <pubmed_id>
22079761

> <chembl_id>
CHEMBL1938516

> <full_mwt>
398.98

> <full_molformula>
C24H31ClN2O

> <canonical_smiles>
CC(C)[C@H](NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccc(Cl)cc1

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   14.4444   -5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4432   -6.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1581   -6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8745   -6.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8716   -5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1563   -5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5846   -5.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3018   -5.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0126   -5.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0138   -4.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2979   -3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809   -4.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7283   -3.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4427   -4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1572   -3.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8717   -4.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1572   -3.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5861   -3.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3006   -4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0108   -5.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7263   -5.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7237   -4.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0094   -3.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5862   -3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4413   -5.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.3006   -2.6960    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8717   -2.6960    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  1  0
  7  8  1  0
 15 16  1  0
  3  4  2  0
 15 17  2  0
 16 18  1  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
  5  6  2  0
 20 21  1  0
  7 12  1  0
 21 22  2  0
  8  9  1  0
 22 23  1  0
  9 10  1  0
 23 24  2  0
 24 19  1  0
 10 11  1  0
 18 25  1  0
 11 12  1  0
 22 26  1  0
  6  1  1  0
 25 27  1  0
 10 13  1  0
 25 28  1  0
M  END
> <activity_id>
8008666

> <molregno>
1273353

> <standard_relation>
=

> <pubmed_id>
22079761

> <chembl_id>
CHEMBL1938518

> <full_mwt>
406.9

> <full_molformula>
C22H25ClF2N2O

> <canonical_smiles>
O=C(CCN1CCC(c2ccccc2)CC1)NC(c1ccc(Cl)cc1)C(F)F

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   17.5974  -22.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3122  -23.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7387  -21.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0
  7  8  1  0
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  3  4  2  0
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 16 18  1  0
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 18 19  1  0
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 19 20  2  0
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  8  9  1  0
 22 23  1  0
  9 10  1  0
 23 24  2  0
 24 19  1  0
 10 11  1  0
 22 25  1  0
 11 12  1  0
 18 26  1  0
 26 27  2  0
  6  1  1  0
 10 13  1  0
  1  2  2  0
 13 14  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
  5  7  1  0
 28 31  1  0
M  END
> <activity_id>
8008667

> <molregno>
1273361

> <standard_relation>
=

> <pubmed_id>
22079761

> <chembl_id>
CHEMBL1938526

> <full_mwt>
436.99

> <full_molformula>
C25H29ClN4O

> <canonical_smiles>
Cn1cc(C(NC(=O)CCN2CCC(c3ccccc3)CC2)c2ccc(Cl)cc2)cn1

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -3.0431  -27.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443  -28.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294  -28.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6159  -27.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1857  -27.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251  -27.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263  -26.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896  -26.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066  -26.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6697  -26.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842  -26.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0982  -26.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131  -26.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2352  -24.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5163  -23.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009  -23.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069  -24.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  7  8  1  0
 15 16  1  0
  3  4  2  0
 15 17  2  0
 16 18  1  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
  5  6  2  0
 20 21  1  0
  7 12  1  0
 21 22  2  0
  8  9  1  0
 22 23  1  0
  9 10  1  0
 23 24  2  0
 24 19  1  0
 10 11  1  0
 18 25  1  0
 11 12  1  0
  6  1  1  0
 26 27  2  0
 10 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 31 26  1  0
 24 26  1  0
M  END
> <activity_id>
8008668

> <molregno>
1273362

> <standard_relation>
=

> <pubmed_id>
22079761

> <chembl_id>
CHEMBL1938527

> <full_mwt>
412.58

> <full_molformula>
C28H32N2O

> <canonical_smiles>
CC(NC(=O)CCN1CCC(c2ccccc2)CC1)c1ccccc1-c1ccccc1

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   15.8001  -17.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2112  -18.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0326  -18.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4491  -17.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0380  -16.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2104  -16.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2741  -17.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6837  -18.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2655  -18.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6744  -19.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5003  -19.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9155  -18.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5042  -18.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9169  -17.4201    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.9749  -17.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7053  -16.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7053  -17.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4899  -18.0759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497  -16.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0691  -15.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2906  -15.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7903  -16.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2594  -16.7274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587  -20.2738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9658  -16.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5295  -15.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7050  -15.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9178  -14.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 18 19  1  0
  4  7  1  0
 16 17  2  0
  7  8  1  0
  1  2  1  0
 15 16  1  0
 17 18  1  0
 19 15  2  0
  1 15  1  0
 23 24  1  0
  8  9  2  0
  1  6  1  0
 21 22  2  0
  9 10  1  0
  2  3  1  0
 10 11  2  0
 20 21  1  0
 22 23  1  0
 24 20  2  0
 17 20  1  0
  3  4  1  0
 10 25  1  0
 11 12  1  0
 23 26  1  0
  4  5  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
 13  8  1  0
 27 29  2  0
  5  6  1  0
M  END
> <activity_id>
12045773

> <molregno>
1273709

> <standard_relation>
=

> <pubmed_id>
21661758

> <chembl_id>
CHEMBL1938870

> <full_mwt>
467.26

> <full_molformula>
C17H16BrFN6O4

> <canonical_smiles>
O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1

> <curated_values>
3.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -2.0785    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960    0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    0.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    1.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    2.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    2.0159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    2.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2131   -0.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0968   -1.5485    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261   -1.5403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9726    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594   -0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
 11 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
 21 16  1  0
  9 11  1  0
  3 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 22 25  1  0
  9 13  2  0
 11 17  1  0
 26 27  2  0
 16 12  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
8012134

> <molregno>
1273776

> <standard_relation>
=

> <pubmed_id>
22104144

> <chembl_id>
CHEMBL1938937

> <full_mwt>
422.41

> <full_molformula>
C24H17F3N2O2

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccccc21

> <curated_values>
1.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.1233    1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7058    1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133    0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9382    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3538    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1803    1.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5948    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4213    1.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1828    2.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8315    1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6620    2.6712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8329    2.6764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0790    3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    0.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0727    1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3025    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8932    1.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4667    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
 11 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
 21 16  1  0
  9 11  1  0
  3 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 22 25  1  0
  9 13  2  0
 11 17  1  0
 26 27  2  0
 16 12  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
8012135

> <molregno>
1273777

> <standard_relation>
=

> <pubmed_id>
22104144

> <chembl_id>
CHEMBL1938938

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <canonical_smiles>
Cn1nc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccccc21

> <curated_values>
2.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   17.9734    1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9634    0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7883    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2039    1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7941    1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0303    1.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4449    1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2713    1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0329    2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6814    1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5119    2.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6828    2.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9289    3.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2649    0.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9226    1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5046    1.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9114    0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7361    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1524    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7431    1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5461   -0.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -0.3037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9551   -1.0267    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1258   -1.0185    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7318    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3238    1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4982    1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0796    1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4927    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3169    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
 11 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
 21 16  1  0
  9 11  1  0
  3 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 22 25  1  0
  9 13  2  0
 11 17  1  0
 26 27  2  0
 16 12  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
8012136

> <molregno>
1273778

> <standard_relation>
=

> <pubmed_id>
22104144

> <chembl_id>
CHEMBL1938939

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ncccc21

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   27.5550    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1375    1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5449    0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3699    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7855    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3757    2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6120    1.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0266    2.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8531    2.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6146    3.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2633    1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0938    3.0720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2647    3.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8467    0.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.0865    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4933    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3181    0.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7344    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3251    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1276    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3011    0.2305    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.5366   -0.4924    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.7073   -0.4842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.3133    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9052    2.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0795    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6608    1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0740    0.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8983    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
 11 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
 21 16  1  0
  9 11  1  0
  3 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 22 25  1  0
  9 13  2  0
 11 17  1  0
 26 27  2  0
 16 12  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
8012137

> <molregno>
1273779

> <standard_relation>
=

> <pubmed_id>
22104144

> <chembl_id>
CHEMBL1938940

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cnccc21

> <curated_values>
5.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   27.5550    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1375    1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5449    0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3699    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7855    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3757    2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6120    1.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0266    2.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8531    2.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6146    3.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2633    1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0938    3.0720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2647    3.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5109    3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8467    0.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5045    2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0865    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4933    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3181    0.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7344    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3251    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1276    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3011    0.2305    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.5366   -0.4924    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.7073   -0.4842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.3133    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9052    2.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0795    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6608    1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0740    0.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8983    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
 11 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
 21 16  1  0
  9 11  1  0
  3 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 22 25  1  0
  9 13  2  0
 11 17  1  0
 26 27  2  0
 16 12  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
10904828

> <molregno>
1273779

> <standard_relation>
=

> <pubmed_id>
24900374

> <chembl_id>
CHEMBL1938940

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cnccc21

> <curated_values>
5.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -3.1302   -4.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -5.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402   -6.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -6.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -5.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0734   -5.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -4.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -4.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -3.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777   -5.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -3.8987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0487   -5.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9778   -7.4548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -5.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6111   -6.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867   -6.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
 11 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
 21 16  1  0
  9 11  1  0
  3 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 22 25  1  0
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 11 17  1  0
 26 27  2  0
 16 12  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
8012138

> <molregno>
1273780

> <standard_relation>
=

> <pubmed_id>
22104144

> <chembl_id>
CHEMBL1938941

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccncc21

> <curated_values>
3.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    9.2924   -4.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3596   -3.5901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1712   -4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455   -4.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -4.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400   -5.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -5.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
 11 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
 21 16  1  0
  9 11  1  0
  3 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 22 25  1  0
  9 13  2  0
 11 17  1  0
 26 27  2  0
 16 12  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
8012139

> <molregno>
1273781

> <standard_relation>
=

> <pubmed_id>
22104144

> <chembl_id>
CHEMBL1938942

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cccnc21

> <curated_values>
2.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   17.1776   -4.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7602   -4.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1676   -5.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9925   -5.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4082   -4.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9982   -4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2347   -4.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6492   -4.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4757   -4.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2372   -3.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8859   -4.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7164   -3.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8873   -3.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1334   -2.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4694   -5.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1272   -4.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7091   -4.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1160   -5.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9408   -5.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3570   -4.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9477   -4.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7502   -6.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9237   -6.2063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1593   -6.9292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3300   -6.9210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9359   -4.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5278   -4.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7021   -4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2835   -4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6966   -5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5210   -5.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
 11 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
 21 16  1  0
  9 11  1  0
  3 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 22 25  1  0
  9 13  2  0
 11 17  1  0
 26 27  2  0
 16 12  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
8012140

> <molregno>
1273782

> <standard_relation>
<

> <pubmed_id>
22104144

> <chembl_id>
CHEMBL1938943

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)n2)c(=O)c2ccccc21

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   27.1992   -4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7816   -4.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1892   -5.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0139   -5.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4296   -4.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0198   -4.1654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2561   -4.8793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6706   -4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4971   -4.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2587   -3.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9072   -4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7378   -3.4564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9087   -3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1548   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4907   -5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1486   -4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7304   -4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   -5.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9620   -5.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3783   -4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9691   -4.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7717   -6.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9452   -6.2978    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.1808   -7.0208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.3516   -7.0126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.9575   -4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5494   -4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7237   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3051   -4.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7182   -5.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5426   -5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
 11 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
 21 16  1  0
  9 11  1  0
  3 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 22 25  1  0
  9 13  2  0
 11 17  1  0
 26 27  2  0
 16 12  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
8012141

> <molregno>
1273783

> <standard_relation>
<

> <pubmed_id>
22104144

> <chembl_id>
CHEMBL1938944

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <canonical_smiles>
Cn1cc(C(=O)Nc2cc(C(F)(F)F)c(-c3ccccc3)cn2)c(=O)c2ccccc21

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -2.6964   -9.8482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139  -10.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064  -11.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815  -11.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658  -10.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -9.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393  -10.5651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -9.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -9.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -9.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120  -10.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -9.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134   -9.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0669  -11.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831  -10.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738   -9.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7147  -12.7068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441  -12.6986    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381  -10.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463   -9.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3531  -11.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
 11 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
 21 16  1  0
  9 11  1  0
  3 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 22 25  1  0
  9 13  2  0
 11 17  1  0
 26 27  2  0
 16 12  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
8012142

> <molregno>
1273784

> <standard_relation>
=

> <pubmed_id>
22104144

> <chembl_id>
CHEMBL1938945

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <canonical_smiles>
Cn1cc(C(=O)Nc2cnc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccccc21

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.1900   -9.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723  -10.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1800  -11.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050  -11.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0108   -9.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2474  -10.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620   -9.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887   -9.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500   -9.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8990  -10.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7298   -9.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9005   -9.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1294  -11.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9543  -11.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3706  -10.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9613   -9.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5330  -11.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
 11 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
 21 16  1  0
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  3 22  1  0
  2  3  1  0
 22 23  1  0
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 22 24  1  0
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 22 25  1  0
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 11 17  1  0
 26 27  2  0
 16 12  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
8012143

> <molregno>
1273785

> <standard_relation>
=

> <pubmed_id>
22104144

> <chembl_id>
CHEMBL1938946

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccn3)c(C(F)(F)F)c2)c(=O)c2ccccc21

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
8012144

> <molregno>
1273786

> <standard_relation>
=

> <pubmed_id>
22104144

> <chembl_id>
CHEMBL1938947

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3cccnc3)c(C(F)(F)F)c2)c(=O)c2ccccc21

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
8012145

> <molregno>
1273787

> <standard_relation>
=

> <pubmed_id>
22104144

> <chembl_id>
CHEMBL1938948

> <full_mwt>
423.39

> <full_molformula>
C23H16F3N3O2

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccncc3)c(C(F)(F)F)c2)c(=O)c2ccccc21

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
8012146

> <molregno>
1273788

> <standard_relation>
=

> <pubmed_id>
22104144

> <chembl_id>
CHEMBL1938949

> <full_mwt>
424.38

> <full_molformula>
C22H15F3N4O2

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)n2)c(=O)c2cnccc21

> <curated_values>
6.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
8012147

> <molregno>
1273789

> <standard_relation>
=

> <pubmed_id>
22104144

> <chembl_id>
CHEMBL1938950

> <full_mwt>
424.38

> <full_molformula>
C22H15F3N4O2

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccn3)c(C(F)(F)F)c2)c(=O)c2cnccc21

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   23.0260  -17.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4331  -17.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2582  -17.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747  -17.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2652  -16.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0649  -18.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2380  -18.4662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4742  -19.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6445  -19.1813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2502  -17.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8420  -16.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0159  -16.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5970  -17.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0104  -17.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8352  -17.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
 11 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  2  0
 20 21  2  0
 21 16  1  0
  9 11  1  0
  3 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 22 24  1  0
  6  1  1  0
 22 25  1  0
  9 13  2  0
 11 17  1  0
 26 27  2  0
 16 12  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  2  0
 31 26  1  0
  2 26  1  0
M  END
> <activity_id>
8012171

> <molregno>
1273790

> <standard_relation>
=

> <pubmed_id>
22104144

> <chembl_id>
CHEMBL1938951

> <full_mwt>
425.37

> <full_molformula>
C21H14F3N5O2

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccn3)c(C(F)(F)F)n2)c(=O)c2cnccc21

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.1330   -2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156   -2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -3.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872   -2.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -3.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241   -3.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -2.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231   -2.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -2.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833   -4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -4.3403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -5.0594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6659   -2.9148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0795   -2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666   -1.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059   -2.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3790   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1480   -1.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 13 15  1  0
  7  8  2  0
 13 16  1  0
 10 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  9 10  2  0
 18 20  1  0
 20 21  1  0
  2  3  1  0
 21 24  1  0
 10 11  1  0
 21 22  2  0
  5  6  2  0
 11 12  2  0
 23 24  2  0
 12  7  1  0
 24 25  1  0
  5  7  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
  8 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 23 29  1  0
 13 14  1  0
 29 30  1  0
M  END
> <activity_id>
8012036

> <molregno>
1273791

> <standard_relation>
=

> <pubmed_id>
22104144

> <chembl_id>
CHEMBL1938952

> <full_mwt>
415.37

> <full_molformula>
C21H16F3N3O3

> <canonical_smiles>
COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1

> <curated_values>
2.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.1330   -2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156   -2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -3.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872   -2.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -3.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241   -3.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -2.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231   -2.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -2.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833   -4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -4.3403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -5.0594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647   -5.0544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659   -2.9148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0795   -2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666   -1.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059   -2.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168   -2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9012   -3.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5570   -2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1383   -2.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5462   -3.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3724   -3.6411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7892   -2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3790   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1480   -1.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 13 15  1  0
  7  8  2  0
 13 16  1  0
 10 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  9 10  2  0
 18 20  1  0
 20 21  1  0
  2  3  1  0
 21 24  1  0
 10 11  1  0
 21 22  2  0
  5  6  2  0
 11 12  2  0
 23 24  2  0
 12  7  1  0
 24 25  1  0
  5  7  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
  8 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 23 29  1  0
 13 14  1  0
 29 30  1  0
M  END
> <activity_id>
10851530

> <molregno>
1273791

> <standard_relation>
=

> <pubmed_id>
24900263

> <chembl_id>
CHEMBL1938952

> <full_mwt>
415.37

> <full_molformula>
C21H16F3N3O3

> <canonical_smiles>
COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1

> <curated_values>
2.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   18.4027  -10.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016  -10.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1164  -11.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8328  -10.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8300  -10.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1146   -9.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6871  -11.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723  -11.7283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6882   -9.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6880   -8.8376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738  -10.0753    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9708   -9.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5429   -9.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2589  -10.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3519  -10.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1595  -11.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5694  -10.3374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0150   -9.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1837   -8.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1333  -11.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5500  -11.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3895  -10.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8770  -10.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6971  -10.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5155  -10.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
  5 13  1  0
  1  2  2  0
 14 13  1  1
 14 15  1  0
  3  4  2  0
  7  8  3  0
  2  7  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  1  9  1  0
 18 19  2  0
  4  5  1  0
 15 20  1  0
  9 10  1  0
 15 21  1  0
  2  3  1  0
 17 22  1  0
  9 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
  9 12  1  0
 24 25  3  0
M  END
> <activity_id>
19142607

> <molregno>
1278201

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL1946811

> <full_mwt>
351.33

> <full_molformula>
C17H16F3N3O2

> <canonical_smiles>
CC1(C)CN(CCC#N)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1

> <curated_values>
40.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   17.5928   -8.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3111   -7.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3099   -8.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0247   -8.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7412   -8.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7383   -7.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0229   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965   -7.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5963   -6.3793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8821   -7.6170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792   -6.7917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563   -8.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1701   -8.4413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8836   -8.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5952   -8.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5982   -7.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8832   -7.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1653   -7.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3136   -7.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0271   -7.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7425   -7.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0253   -8.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561   -7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8786   -8.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8778   -7.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1645   -7.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3154   -6.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6787   -9.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4856   -9.8629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8987   -9.1487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3472   -8.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
  8 10  1  0
 19 20  1  0
  5  6  1  0
 20 21  1  0
  8 11  1  0
 20 22  2  0
  3  4  1  0
 21 23  1  0
  5 12  1  0
 23 24  2  0
  6  7  2  0
 24 25  1  0
 12 13  1  0
 25 26  2  0
 13 14  1  0
 26 27  1  0
  7  2  1  0
 27 28  2  0
 28 23  1  0
 26  1  1  0
  2  3  2  0
 19 29  1  0
  1 30  1  0
  2  8  1  0
  4  5  2  0
  8  9  1  0
 13 18  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33  1  1  0
M  END
> <activity_id>
10842923

> <molregno>
1331879

> <standard_relation>
=

> <pubmed_id>
22061639

> <chembl_id>
CHEMBL2010836

> <full_mwt>
458.49

> <full_molformula>
C23H25F3N6O

> <canonical_smiles>
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
  3 10  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 18 21  1  0
 17 27  1  0
 13 15  1  0
  9 12  1  0
M  END
> <activity_id>
10851521

> <molregno>
1335531

> <standard_relation>
=

> <pubmed_id>
24900263

> <chembl_id>
CHEMBL2017803

> <full_mwt>
403.94

> <full_molformula>
C20H22ClN3O2S

> <canonical_smiles>
COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1

> <curated_values>
1.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
  3 10  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 26  1  0
 18 21  1  0
 17 27  1  0
 13 15  1  0
  9 12  1  0
M  END
> <activity_id>
10851522

> <molregno>
1335532

> <standard_relation>
<

> <pubmed_id>
24900263

> <chembl_id>
CHEMBL2017804

> <full_mwt>
387.87

> <full_molformula>
C20H22ClN3O3

> <canonical_smiles>
COc1ccccc1C(=O)NC(=O)Nc1ccc(N2CCCCC2)c(Cl)c1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 28  1  0
  2 28  2  0
  1  7  2  0
  1  8  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 14 18  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 15 22  1  0
 10 12  1  0
  8  9  1  0
 28 30  1  0
 30 29  1  0
M  END
> <activity_id>
10851523

> <molregno>
1335533

> <standard_relation>
<

> <pubmed_id>
24900263

> <chembl_id>
CHEMBL2017805

> <full_mwt>
421.42

> <full_molformula>
C21H22F3N3O3

> <canonical_smiles>
COc1ccccc1C(=O)NC(=O)Nc1ccc(N2CCCCC2)c(C(F)(F)F)c1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.1450    0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7160    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5739    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    0.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 28  1  0
  2 28  2  0
  1  7  2  0
  1  8  1  0
  9 10  1  0
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 12 13  1  0
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 24 25  1  0
 24 26  1  0
 24 27  1  0
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 10 15  1  0
  8  9  1  0
 28 29  1  0
 29 30  1  0
M  END
> <activity_id>
10851524

> <molregno>
1335534

> <standard_relation>
<

> <pubmed_id>
24900263

> <chembl_id>
CHEMBL2017806

> <full_mwt>
414.38

> <full_molformula>
C22H17F3N2O3

> <canonical_smiles>
COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.1383   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7095   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8774   -1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    0.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    1.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 27  1  0
  2 27  2  0
  1  7  2  0
  1  8  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 12 18  1  0
 24 25  1  0
 24 26  1  0
 13 24  1  0
 10 15  1  0
  8  9  1  0
 27 28  1  0
 28 29  1  0
M  END
> <activity_id>
10851525

> <molregno>
1335535

> <standard_relation>
=

> <pubmed_id>
24900263

> <chembl_id>
CHEMBL2017807

> <full_mwt>
388.47

> <full_molformula>
C24H24N2O3

> <canonical_smiles>
COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(C)C)c1

> <curated_values>
1.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 15 19  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 16 23  1  0
 11 13  1  0
  9 10  1  0
 29 30  1  0
  3 29  1  0
M  END
> <activity_id>
10851526

> <molregno>
1335536

> <standard_relation>
=

> <pubmed_id>
24900263

> <chembl_id>
CHEMBL2017808

> <full_mwt>
415.37

> <full_molformula>
C21H16F3N3O3

> <canonical_smiles>
COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2ccccn2)c(C(F)(F)F)c1

> <curated_values>
7.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.0818   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    0.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6529   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6529    0.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4906    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -1.5273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340   -1.1148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029   -0.1189    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057    1.7682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732    0.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252    1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107    0.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 15 19  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 23 27  1  0
 16 24  1  0
 11 13  1  0
  9 10  1  0
 28 29  1  0
  3 28  1  0
M  END
> <activity_id>
10851527

> <molregno>
1335537

> <standard_relation>
=

> <pubmed_id>
24900263

> <chembl_id>
CHEMBL2017809

> <full_mwt>
421.4

> <full_molformula>
C19H14F3N3O3S

> <canonical_smiles>
COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2nccs2)c(C(F)(F)F)c1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.7823   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277   -0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189   -1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -1.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    0.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2074    0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200    1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3496    0.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2170    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
  3 10  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 17 21  1  0
 25 26  1  0
 25 27  1  0
 18 25  1  0
 13 15  1  0
  9 12  1  0
M  END
> <activity_id>
10851528

> <molregno>
1335538

> <standard_relation>
=

> <pubmed_id>
24900263

> <chembl_id>
CHEMBL2017810

> <full_mwt>
380.37

> <full_molformula>
C19H19F3N2O3

> <canonical_smiles>
COc1ccccc1C(=O)NC(=O)Nc1ccc(C(C)C)c(C(F)(F)F)c1

> <curated_values>
2.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.1386   -0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -1.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1653    1.0876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -0.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 15 19  1  0
 24 25  1  0
 23 24  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 16 23  1  0
 11 13  1  0
  9 10  1  0
 29 30  1  0
  3 29  1  0
M  END
> <activity_id>
10851529

> <molregno>
1335539

> <standard_relation>
<

> <pubmed_id>
24900263

> <chembl_id>
CHEMBL2017811

> <full_mwt>
436.31

> <full_molformula>
C18H14F6N2O4

> <canonical_smiles>
COc1ccccc1C(=O)NC(=O)Nc1ccc(OCC(F)(F)F)c(C(F)(F)F)c1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.9732   -2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6548   -2.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3087   -2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2063   -1.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4044   -3.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7868   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5409   -0.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9653   -0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4405   -0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650   -1.5312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190    1.3265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655   -0.7592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258   -0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6766   -1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4980   -1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9122   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4988   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6711   -0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7334   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2178   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0026   -1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0032   -0.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2196   -0.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6697   -1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8073    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2202    1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8071    2.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9812    2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5702    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9857    0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0452    1.3309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7452    1.3176    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 16 19  1  0
  4  5  1  0
 16 20  2  0
 19 21  1  0
  5  1  1  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  2  6  1  0
 19 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  2  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 23 26  1  0
 15 10  1  0
 28 31  1  0
  5 10  1  1
  2  3  1  0
 32 33  2  0
  4 16  1  6
 33 34  1  0
  6  8  1  0
 34 35  2  0
 15 17  1  0
 35 36  1  0
  3  4  1  0
 36 37  2  0
 37 32  1  0
 30 32  1  0
 13 18  1  0
 33 38  1  0
  6  9  1  0
 36 39  1  0
M  END
> <activity_id>
10873362

> <molregno>
1338578

> <standard_relation>
=

> <pubmed_id>
22444683

> <chembl_id>
CHEMBL2023202

> <full_mwt>
575.53

> <full_molformula>
C30H34Cl2F2N4O

> <canonical_smiles>
Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1

> <curated_values>
26.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.9732   -2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6548   -2.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3087   -2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2063   -1.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   -3.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4044   -3.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -4.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5409   -0.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9653   -0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4405   -0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650   -1.5312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190    1.3265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655   -0.7592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258   -0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6766   -1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4980   -1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9122   -0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4988   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6711   -0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7334   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2178   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0026   -1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0032   -0.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2196   -0.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6697   -1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8073    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2202    1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8071    2.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9812    2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5702    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9857    0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0452    1.3309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7452    1.3176    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 16 19  1  0
  4  5  1  0
 16 20  2  0
 19 21  1  0
  5  1  1  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  2  6  1  0
 19 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  2  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 23 26  1  0
 15 10  1  0
 28 31  1  0
  5 10  1  1
  2  3  1  0
 32 33  2  0
  4 16  1  6
 33 34  1  0
  6  8  1  0
 34 35  2  0
 15 17  1  0
 35 36  1  0
  3  4  1  0
 36 37  2  0
 37 32  1  0
 30 32  1  0
 13 18  1  0
 33 38  1  0
  6  9  1  0
 36 39  1  0
M  END
> <activity_id>
10886291

> <molregno>
1338578

> <standard_relation>
=

> <pubmed_id>
22444685

> <chembl_id>
CHEMBL2023202

> <full_mwt>
575.53

> <full_molformula>
C30H34Cl2F2N4O

> <canonical_smiles>
Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1

> <curated_values>
26.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.7773  -11.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589  -11.7390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1129  -11.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8343  -10.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105  -10.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4826  -12.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802  -12.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2086  -12.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750  -13.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909   -9.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949   -9.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728   -8.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470   -8.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451   -9.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7694   -9.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2447   -9.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692  -10.5103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231   -7.6526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0697   -9.7383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300   -9.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4808  -10.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3022  -10.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164   -9.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3029   -9.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753   -9.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5375   -9.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0220  -10.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8068  -10.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8074   -9.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0238   -9.0743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4739  -10.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6115   -8.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244   -7.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6113   -6.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7854   -6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744   -7.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7899   -8.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0228   -6.2207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3706   -6.2237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 16 19  1  0
  4  5  1  0
 16 20  2  0
 19 21  1  0
  5  1  1  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  2  6  1  0
 19 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 27  2  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 23 26  1  0
 15 10  1  0
 28 31  1  0
  5 10  1  1
  2  3  1  0
 32 33  2  0
  4 16  1  6
 33 34  1  0
  6  8  1  0
 34 35  2  0
 15 17  1  0
 35 36  1  0
  3  4  1  0
 36 37  2  0
 37 32  1  0
 30 32  1  0
 13 18  1  0
 34 38  1  0
  6  9  1  0
 35 39  1  0
M  END
> <activity_id>
10873363

> <molregno>
1338581

> <standard_relation>
=

> <pubmed_id>
22444683

> <chembl_id>
CHEMBL2023205

> <full_mwt>
542.62

> <full_molformula>
C30H34F4N4O

> <canonical_smiles>
Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(F)c2)n1

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
   -1.4976  -15.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160  -16.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621  -15.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406  -14.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645  -14.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924  -16.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947  -17.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664  -17.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000  -17.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840  -14.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801  -13.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021  -12.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279  -12.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299  -13.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055  -14.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7470  -14.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318  -14.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324  -13.5969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488  -13.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365  -12.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7478  -10.4873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0956  -10.4903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 16 20  2  0
 19 21  1  0
  5  1  1  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  2  6  1  0
 19 25  1  0
 21 22  1  0
 22 23  1  0
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 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 23 26  1  0
 15 10  1  0
  5 10  1  1
  2  3  1  0
 31 32  2  0
  4 16  1  6
 32 33  1  0
  6  8  1  0
 33 34  2  0
 15 17  1  0
 34 35  1  0
  3  4  1  0
 35 36  2  0
 36 31  1  0
 30 31  1  0
 13 18  1  0
  6  9  1  0
 33 37  1  0
 16 19  1  0
 34 38  1  0
M  END
> <activity_id>
10873364

> <molregno>
1338586

> <standard_relation>
=

> <pubmed_id>
22444683

> <chembl_id>
CHEMBL2023210

> <full_mwt>
545.05

> <full_molformula>
C29H32ClF3N4O

> <canonical_smiles>
CC(C)(C)N1C[C@@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@H](c2ccc(F)cc2F)C1

> <curated_values>
28.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0277   -8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8922   -9.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   -9.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -8.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -8.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -9.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707   -9.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992   -9.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -8.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -8.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -7.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109   -8.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007   -8.5997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4367   -9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199   -7.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3335   -7.9636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1653   -7.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -7.9442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -6.8438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -7.1262    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -9.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -9.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -9.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -9.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -8.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548  -10.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663  -10.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202  -11.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1461   -8.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221516

> <molregno>
1341412

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2029180

> <full_mwt>
456.54

> <full_molformula>
C20H27F3N6OS

> <canonical_smiles>
CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
4.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0277   -8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8922   -9.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   -9.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -8.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -8.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -9.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707   -9.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992   -9.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -8.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -8.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -7.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109   -8.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007   -8.5997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4367   -9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199   -7.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3335   -7.9636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1653   -7.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -7.9442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -6.8438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -7.1262    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -9.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -9.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -9.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -9.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -8.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548  -10.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663  -10.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202  -11.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1461   -8.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221516

> <molregno>
1341412

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2029180

> <full_mwt>
456.54

> <full_molformula>
C20H27F3N6OS

> <canonical_smiles>
CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
4.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0277   -8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8922   -9.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   -9.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -8.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -8.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -9.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707   -9.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992   -9.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -8.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -8.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -7.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109   -8.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007   -8.5997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4367   -9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199   -7.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3335   -7.9636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1653   -7.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -7.9442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -6.8438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -7.1262    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -9.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -9.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -9.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -9.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -8.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548  -10.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663  -10.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202  -11.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1461   -8.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221520

> <molregno>
1341412

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2029180

> <full_mwt>
456.54

> <full_molformula>
C20H27F3N6OS

> <canonical_smiles>
CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
5.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0277   -8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8922   -9.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   -9.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -8.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -8.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -9.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707   -9.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992   -9.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -8.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -8.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -7.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109   -8.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007   -8.5997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4367   -9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199   -7.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3335   -7.9636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1653   -7.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -7.9442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -6.8438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -7.1262    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -9.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -9.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -9.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -9.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -8.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548  -10.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663  -10.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202  -11.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1461   -8.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221520

> <molregno>
1341412

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2029180

> <full_mwt>
456.54

> <full_molformula>
C20H27F3N6OS

> <canonical_smiles>
CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
5.1

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0277   -8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8922   -9.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   -9.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -8.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -8.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -9.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707   -9.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992   -9.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -8.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -8.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -7.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109   -8.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007   -8.5997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4367   -9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199   -7.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3335   -7.9636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1653   -7.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -7.9442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -6.8438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -7.1262    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -9.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -9.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -9.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -9.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -8.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548  -10.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663  -10.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202  -11.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1461   -8.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221523

> <molregno>
1341412

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2029180

> <full_mwt>
456.54

> <full_molformula>
C20H27F3N6OS

> <canonical_smiles>
CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
5.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0277   -8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8922   -9.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   -9.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -8.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -8.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066   -9.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707   -9.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992   -9.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -8.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -8.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -7.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109   -8.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007   -8.5997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4367   -9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199   -7.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3335   -7.9636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1653   -7.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -7.9442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -6.8438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -7.1262    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -9.2807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -9.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -9.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -9.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -8.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548  -10.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663  -10.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202  -11.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1461   -8.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221523

> <molregno>
1341412

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2029180

> <full_mwt>
456.54

> <full_molformula>
C20H27F3N6OS

> <canonical_smiles>
CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
5.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.3670   -8.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5077   -9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2810   -9.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9187   -9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731   -8.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9955   -8.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6936   -9.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3261   -9.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0996   -9.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7320   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5900   -8.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8102   -7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1812   -8.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5922   -8.6008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9595   -9.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683   -7.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -7.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2219   -7.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9971   -7.9049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0786   -6.8103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8480   -7.0879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5062   -9.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3116   -9.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9234   -9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6347   -9.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4558   -8.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6346   -8.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6499  -10.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8394  -10.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1887  -11.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438   -8.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102   -7.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  6
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  1
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
 14 15  1  0
 31 32  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221517

> <molregno>
1341413

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2029181

> <full_mwt>
470.57

> <full_molformula>
C21H29F3N6OS

> <canonical_smiles>
CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
4.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.3670   -8.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5077   -9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2810   -9.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9187   -9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731   -8.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9955   -8.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6936   -9.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3261   -9.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0996   -9.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7320   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5900   -8.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8102   -7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1812   -8.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5922   -8.6008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9595   -9.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683   -7.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -7.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2219   -7.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9971   -7.9049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0786   -6.8103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8480   -7.0879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5062   -9.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3116   -9.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9234   -9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6347   -9.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4558   -8.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6346   -8.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6499  -10.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8394  -10.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1887  -11.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438   -8.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102   -7.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  6
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  1
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
 14 15  1  0
 31 32  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221517

> <molregno>
1341413

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2029181

> <full_mwt>
470.57

> <full_molformula>
C21H29F3N6OS

> <canonical_smiles>
CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
4.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.3670   -8.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5077   -9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2810   -9.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9187   -9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731   -8.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9955   -8.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6936   -9.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3261   -9.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0996   -9.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7320   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5900   -8.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8102   -7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1812   -8.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5922   -8.6008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9595   -9.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683   -7.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -7.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2219   -7.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9971   -7.9049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0786   -6.8103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8480   -7.0879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5062   -9.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3116   -9.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9234   -9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6347   -9.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4558   -8.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6346   -8.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6499  -10.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8394  -10.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1887  -11.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438   -8.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102   -7.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  6
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  1
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
 14 15  1  0
 31 32  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221521

> <molregno>
1341413

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2029181

> <full_mwt>
470.57

> <full_molformula>
C21H29F3N6OS

> <canonical_smiles>
CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
8.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.3670   -8.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5077   -9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2810   -9.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9187   -9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731   -8.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9955   -8.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6936   -9.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3261   -9.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0996   -9.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7320   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5900   -8.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8102   -7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1812   -8.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5922   -8.6008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9595   -9.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683   -7.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -7.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2219   -7.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9971   -7.9049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0786   -6.8103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8480   -7.0879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5062   -9.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3116   -9.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9234   -9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6347   -9.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4558   -8.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6346   -8.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6499  -10.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8394  -10.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1887  -11.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438   -8.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102   -7.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  6
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  1
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
 14 15  1  0
 31 32  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221521

> <molregno>
1341413

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2029181

> <full_mwt>
470.57

> <full_molformula>
C21H29F3N6OS

> <canonical_smiles>
CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
8.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.3670   -8.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5077   -9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2810   -9.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9187   -9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731   -8.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9955   -8.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6936   -9.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3261   -9.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0996   -9.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7320   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5900   -8.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8102   -7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1812   -8.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5922   -8.6008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9595   -9.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683   -7.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -7.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2219   -7.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9971   -7.9049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0786   -6.8103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8480   -7.0879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5062   -9.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3116   -9.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9234   -9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6347   -9.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4558   -8.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6346   -8.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6499  -10.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8394  -10.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1887  -11.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438   -8.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102   -7.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  6
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  1
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
 14 15  1  0
 31 32  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221524

> <molregno>
1341413

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2029181

> <full_mwt>
470.57

> <full_molformula>
C21H29F3N6OS

> <canonical_smiles>
CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
9.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.3670   -8.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5077   -9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2810   -9.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9187   -9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731   -8.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9955   -8.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6936   -9.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3261   -9.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0996   -9.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7320   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5900   -8.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8102   -7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1812   -8.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5922   -8.6008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9595   -9.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683   -7.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -7.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2219   -7.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9971   -7.9049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0786   -6.8103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8480   -7.0879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5062   -9.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3116   -9.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9234   -9.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6347   -9.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4558   -8.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6346   -8.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6499  -10.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8394  -10.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1887  -11.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438   -8.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102   -7.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  6
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  1
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
 14 15  1  0
 31 32  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221524

> <molregno>
1341413

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2029181

> <full_mwt>
470.57

> <full_molformula>
C21H29F3N6OS

> <canonical_smiles>
CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
9.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.4273   -8.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5689   -9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3465  -10.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9880   -9.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8415   -8.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594   -8.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7674   -9.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4037   -9.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1816   -9.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8176   -9.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6748   -8.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8905   -7.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2578   -8.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6480   -8.6508    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0116   -9.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9256   -7.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1081   -8.0143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3105   -7.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0902   -7.9511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663   -6.8501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9402   -7.1292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5963   -9.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4064   -9.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0219   -9.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7372   -9.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5573   -8.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313   -8.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7466  -10.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9315  -10.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2884  -11.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2918   -8.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550   -7.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0120   -8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  6
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  1
  1  2  2  0
 28 29  1  0
  1 14  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 31 33  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221518

> <molregno>
1341414

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2029182

> <full_mwt>
484.59

> <full_molformula>
C22H31F3N6OS

> <canonical_smiles>
CC(C)N=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
6.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.4273   -8.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5689   -9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3465  -10.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9880   -9.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8415   -8.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594   -8.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7674   -9.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4037   -9.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1816   -9.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8176   -9.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6748   -8.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8905   -7.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2578   -8.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6480   -8.6508    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0116   -9.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9256   -7.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1081   -8.0143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3105   -7.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0902   -7.9511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663   -6.8501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9402   -7.1292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5963   -9.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4064   -9.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0219   -9.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7372   -9.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5573   -8.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313   -8.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7466  -10.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9315  -10.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2884  -11.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2918   -8.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550   -7.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0120   -8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  6
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  1
  1  2  2  0
 28 29  1  0
  1 14  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 31 33  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221518

> <molregno>
1341414

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2029182

> <full_mwt>
484.59

> <full_molformula>
C22H31F3N6OS

> <canonical_smiles>
CC(C)N=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
6.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.0806   -8.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9444   -9.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684  -10.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236   -9.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650   -8.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4453   -8.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7461   -9.8120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065   -9.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304   -9.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911   -9.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287   -8.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -7.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -8.4724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583   -8.6501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979   -9.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5757   -7.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3941   -8.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -7.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -7.9907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -6.8840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -7.1679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -9.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -9.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -9.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -9.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -8.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -8.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710  -10.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872  -10.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331  -11.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
  1 14  1  0
 28 30  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221519

> <molregno>
1341415

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2029183

> <full_mwt>
442.51

> <full_molformula>
C19H25F3N6OS

> <canonical_smiles>
CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc([S+](C)(=N)[O-])cc2)ncc1C(F)(F)F

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.0806   -8.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9444   -9.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684  -10.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236   -9.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650   -8.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4453   -8.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7461   -9.8120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065   -9.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304   -9.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911   -9.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287   -8.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -7.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -8.4724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583   -8.6501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979   -9.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5757   -7.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3941   -8.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -7.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -7.9907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -6.8840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -7.1679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -9.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -9.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -9.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -9.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -8.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -8.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710  -10.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872  -10.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331  -11.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
  1 14  1  0
 28 30  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221519

> <molregno>
1341415

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2029183

> <full_mwt>
442.51

> <full_molformula>
C19H25F3N6OS

> <canonical_smiles>
CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc([S+](C)(=N)[O-])cc2)ncc1C(F)(F)F

> <curated_values>
1.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    9.7771  -14.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1939  -15.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063  -14.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4821  -15.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113  -15.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6243  -15.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3389  -15.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0515  -15.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0488  -14.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3277  -14.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6180  -14.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3231  -13.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0365  -13.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0325  -12.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167  -11.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6032  -12.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6056  -13.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7641  -15.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7654  -16.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4806  -17.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4738  -15.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1894  -15.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1952  -16.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9816  -17.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4619  -16.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9723  -15.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  4  2  1  0
  7  8  1  0
  2  1  2  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 10 12  1  0
  8  9  2  0
  2  5  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
 20 23  2  0
  3  2  2  0
 22 21  2  0
 21 18  1  0
  8 18  1  0
 22 23  1  0
 10 11  2  0
 11  6  1  0
 12 13  1  0
  5  6  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
M  END
> <activity_id>
10891853

> <molregno>
1342490

> <standard_relation>
=

> <pubmed_id>
22607682

> <chembl_id>
CHEMBL2030436

> <full_mwt>
372.45

> <full_molformula>
C18H20N4O3S

> <canonical_smiles>
CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc3[nH]ccc3c2)n1

> <curated_values>
37.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    9.7771  -14.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1939  -15.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6180  -14.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3231  -13.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0365  -13.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0325  -12.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167  -11.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4806  -17.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4738  -15.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1894  -15.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9816  -17.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4619  -16.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9723  -15.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  4  2  1  0
  7  8  1  0
  2  1  2  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 10 12  1  0
  8  9  2  0
  2  5  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
 20 23  2  0
  3  2  2  0
 22 21  2  0
 21 18  1  0
  8 18  1  0
 22 23  1  0
 10 11  2  0
 11  6  1  0
 12 13  1  0
  5  6  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
M  END
> <activity_id>
10891853

> <molregno>
1342490

> <standard_relation>
=

> <pubmed_id>
22607682

> <chembl_id>
CHEMBL2030436

> <full_mwt>
372.45

> <full_molformula>
C18H20N4O3S

> <canonical_smiles>
CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc3[nH]ccc3c2)n1

> <curated_values>
37.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2045    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -0.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4978   -1.6114    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0
 16 17  1  0
  9  5  1  0
 16 18  1  6
  9 10  2  0
 17 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  1  2  1  0
 20 22  2  0
  5  6  2  0
 17 23  1  6
  2  3  1  0
 23 24  1  0
  9 13  1  0
  6 25  1  0
 10 11  1  0
 25 26  1  0
 11  1  1  0
 26 27  1  0
  1 12  1  0
 26 28  1  0
 12 13  1  0
 26 29  1  0
  6  7  1  0
 24 30  2  0
 13 14  1  1
 30 31  1  0
  3  4  1  0
 31 32  2  0
 14 15  1  0
 32 33  1  0
  7  8  2  0
 33 34  2  0
 34 24  1  0
 15 16  1  0
 33 35  1  0
M  END
> <activity_id>
12050453

> <molregno>
1343056

> <standard_relation>
=

> <pubmed_id>
24900403

> <chembl_id>
CHEMBL2030996

> <full_mwt>
483.63

> <full_molformula>
C28H38FN3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.4545    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2795    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2795    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4545    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099   -0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7412   -0.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229    0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414    0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4534    0.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165    1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    2.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875    1.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    2.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    2.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387    2.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    3.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513    3.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496    0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951   -0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797   -2.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086   -2.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0232    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4569   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -0.7902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0
 16 17  1  0
  9  5  1  0
 16 18  1  6
  9 10  2  0
 17 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  1  2  1  0
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  5  6  2  0
 17 23  1  6
  2  3  1  0
 23 24  1  0
  9 13  1  0
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 10 11  1  0
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 11  1  1  0
 26 27  1  0
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 26 28  1  0
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 24 30  2  0
 13 14  1  1
 30 31  1  0
  3  4  1  0
 31 32  2  0
 14 15  1  0
 32 33  1  0
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 33 34  2  0
 34 24  1  0
 15 16  1  0
 32 35  1  0
M  END
> <activity_id>
12050452

> <molregno>
1343057

> <standard_relation>
=

> <pubmed_id>
24900403

> <chembl_id>
CHEMBL2030997

> <full_mwt>
483.63

> <full_molformula>
C28H38FN3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.4545    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2795    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2795    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4545    2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099   -0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7412   -0.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229    0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0165    1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    2.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875    1.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    2.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4387    2.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1513    3.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496    0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0
 16 17  1  0
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 16 18  1  6
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 17 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  1  2  1  0
 20 22  2  0
  5  6  2  0
 17 23  1  6
  2  3  1  0
 23 24  1  0
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 10 11  1  0
 25 26  1  0
 11  1  1  0
 26 27  1  0
  1 12  1  0
 26 28  1  0
 12 13  1  0
 26 29  1  0
  6  7  1  0
 24 30  2  0
 13 14  1  1
 30 31  1  0
  3  4  1  0
 31 32  2  0
 14 15  1  0
 32 33  1  0
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 33 34  2  0
 34 24  1  0
 15 16  1  0
 32 35  1  0
M  END
> <activity_id>
12115770

> <molregno>
1343057

> <standard_relation>
=

> <pubmed_id>
22506484

> <chembl_id>
CHEMBL2030997

> <full_mwt>
483.63

> <full_molformula>
C28H38FN3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   17.1879    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1879    2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2194    0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2182   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9331   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6495   -0.2977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9313    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6497    0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3617    0.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6430    2.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2085    2.1772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4959    1.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7796    2.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0669    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7760    2.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3507    2.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3470    2.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307    3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0597    3.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0706    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3579    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5034   -0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5028   -1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7880   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2169   -1.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4958   -2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9315    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9347   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6560   -0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3652   -0.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6626   -1.5494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2154    0.9203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  9  5  1  0
 16 18  1  6
  9 10  2  0
 17 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  1  2  1  0
 20 22  2  0
  5  6  2  0
 17 23  1  6
  2  3  1  0
 23 24  1  0
  9 13  1  0
  6 25  1  0
 10 11  1  0
 25 26  1  0
 11  1  1  0
 26 27  1  0
  1 12  1  0
 26 28  1  0
 12 13  1  0
 26 29  1  0
  6  7  1  0
 24 30  2  0
 13 14  1  1
 30 31  1  0
  3  4  1  0
 31 32  2  0
 14 15  1  0
 32 33  1  0
  7  8  2  0
 33 34  2  0
 34 24  1  0
 15 16  1  0
 33 35  1  0
  8 10  1  0
 31 36  1  0
M  END
> <activity_id>
12050456

> <molregno>
1343058

> <standard_relation>
=

> <pubmed_id>
24900403

> <chembl_id>
CHEMBL2030998

> <full_mwt>
501.62

> <full_molformula>
C28H37F2N3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.8587  -24.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837  -24.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837  -23.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8587  -23.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152  -25.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141  -26.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289  -26.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4271  -25.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1519  -26.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611  -26.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815  -26.7277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2671  -22.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  9  5  1  0
 16 18  1  6
  9 10  2  0
 17 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  1  2  1  0
 20 22  2  0
  5  6  2  0
 17 23  1  6
  2  3  1  0
 23 24  1  0
  9 13  1  0
  6 25  1  0
 10 11  1  0
 25 26  1  0
  1 11  1  6
 26 27  1  0
  1 12  1  0
 26 28  1  0
 12 13  1  0
 26 29  1  0
  6  7  1  0
 24 30  2  0
 13 14  1  1
 30 31  1  0
  3  4  1  0
 31 32  2  0
 14 15  1  0
 32 33  1  0
  7  8  2  0
 33 34  2  0
 34 24  1  0
 15 16  1  0
 32 35  1  0
  8 10  1  0
  3 36  1  1
M  END
> <activity_id>
10895241

> <molregno>
1343209

> <standard_relation>
=

> <pubmed_id>
22572583

> <chembl_id>
CHEMBL2031147

> <full_mwt>
499.63

> <full_molformula>
C28H38FN3O4

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@@H](O)C2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
2.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   14.8254  -24.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6504  -24.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6504  -23.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8254  -23.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6819  -25.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6807  -26.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3956  -27.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1120  -26.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3938  -25.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1122  -25.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8242  -25.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1055  -24.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873  -24.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6710  -24.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584  -24.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2421  -24.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5294  -24.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2385  -23.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8132  -24.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0932  -22.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8204  -25.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9659  -27.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9653  -27.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2505  -28.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6794  -28.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9583  -28.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1062  -25.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3940  -25.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972  -26.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1185  -27.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8277  -26.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6851  -27.1152    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2337  -23.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  9  5  1  0
 16 18  1  6
  9 10  2  0
 17 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  1  2  1  0
 20 22  2  0
  5  6  2  0
 17 23  1  6
  2  3  1  0
 23 24  1  0
  9 13  1  0
  6 25  1  0
 10 11  1  0
 25 26  1  0
  1 11  1  6
 26 27  1  0
  1 12  1  0
 26 28  1  0
 12 13  1  0
 26 29  1  0
  6  7  1  0
 24 30  2  0
 13 14  1  1
 30 31  1  0
  3  4  1  0
 31 32  2  0
 14 15  1  0
 32 33  1  0
  7  8  2  0
 33 34  2  0
 34 24  1  0
 15 16  1  0
 32 35  1  0
  8 10  1  0
  3 36  1  6
M  END
> <activity_id>
10895242

> <molregno>
1343210

> <standard_relation>
=

> <pubmed_id>
22572583

> <chembl_id>
CHEMBL2031148

> <full_mwt>
499.63

> <full_molformula>
C28H38FN3O4

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
4.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
   22.6670  -24.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4920  -24.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4920  -23.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6670  -23.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5236  -25.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5224  -26.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2372  -27.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9537  -26.6227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2354  -25.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9539  -25.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6659  -25.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9472  -24.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2290  -24.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5127  -24.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000  -24.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0838  -24.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711  -24.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0801  -23.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6548  -24.1604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6512  -23.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3638  -22.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8070  -27.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0922  -28.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5211  -28.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000  -28.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2357  -25.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2389  -26.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9602  -27.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6694  -26.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5268  -27.0569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0754  -23.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9349  -22.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2149  -21.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9312  -22.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0
 16 18  1  6
  9 10  2  0
 17 19  1  0
  4  1  1  0
 19 20  1  0
 20 36  1  0
  1  2  1  0
 20 21  2  0
  5  6  2  0
 17 22  1  6
  2  3  1  0
 22 23  1  0
  9 13  1  0
  6 24  1  0
 10 11  1  0
 24 25  1  0
  1 11  1  6
 25 26  1  0
  1 12  1  0
 25 27  1  0
 12 13  1  0
 25 28  1  0
  6  7  1  0
 23 29  2  0
 13 14  1  1
 29 30  1  0
  3  4  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  7  8  2  0
 32 33  2  0
 33 23  1  0
 15 16  1  0
 31 34  1  0
  8 10  1  0
  3 35  1  6
 16 17  1  0
 36 38  1  0
 38 37  1  0
M  END
> <activity_id>
10895243

> <molregno>
1343211

> <standard_relation>
=

> <pubmed_id>
22572583

> <chembl_id>
CHEMBL2031149

> <full_mwt>
529.65

> <full_molformula>
C29H40FN3O5

> <canonical_smiles>
COCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
6.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.5462    1.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    1.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    2.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    2.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -0.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    0.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    1.6563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    1.6437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859    2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570    2.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587   -0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819   -0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5940   -1.2527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546    2.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    3.7031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0
 16 18  1  6
  9 10  2  0
 17 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  1  2  1  0
 20 22  2  0
  5  6  2  0
 17 23  1  6
  2  3  1  0
 23 24  1  0
  9 13  1  0
  6 25  1  0
 10 11  1  0
 25 26  1  0
  1 11  1  6
 26 27  1  0
  1 12  1  0
 26 28  1  0
 12 13  1  0
 26 29  1  0
  6  7  1  0
 24 30  2  0
 13 14  1  1
 30 31  1  0
  3  4  1  0
 31 32  2  0
 14 15  1  0
 32 33  1  0
  7  8  2  0
 33 34  2  0
 34 24  1  0
 15 16  1  0
 32 35  1  0
  8 10  1  0
  3 36  1  6
 16 17  1  0
 21 37  1  0
M  END
> <activity_id>
10895244

> <molregno>
1343212

> <standard_relation>
=

> <pubmed_id>
22572583

> <chembl_id>
CHEMBL2031150

> <full_mwt>
517.62

> <full_molformula>
C28H37F2N3O4

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)CF)C[C@]1(C[C@H](O)C1)O2

> <curated_values>
6.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   10.8879    0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7129    0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7129    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8879    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7444   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432   -1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4581   -1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1745   -1.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1747   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680    1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4498    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335    1.3397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0209    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3046    1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010    2.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757    1.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720    2.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5847    2.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285   -1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278   -2.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3130   -2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7419   -2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208   -3.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2962    2.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 14 15  1  0
  7  8  2  0
 15 16  1  0
  8 10  1  0
 16 17  1  0
  9  5  1  0
 16 18  1  6
  9 10  2  0
 17 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  1  2  1  0
 20 22  2  0
  5  6  2  0
 17 23  1  6
  2  3  1  0
 23 24  1  0
  9 13  1  0
  6 25  1  0
 10 11  1  0
 25 26  1  0
  1 11  1  6
 26 27  1  0
  1 12  1  0
 26 28  1  0
 12 13  1  0
 26 29  1  0
  6  7  1  0
 24 30  2  0
 13 14  1  1
  3 31  1  6
M  END
> <activity_id>
10895245

> <molregno>
1343213

> <standard_relation>
<

> <pubmed_id>
22572583

> <chembl_id>
CHEMBL2031151

> <full_mwt>
431.58

> <full_molformula>
C24H37N3O4

> <canonical_smiles>
C=CC[C@H](NC(C)=O)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  1  0  0  0  0  0999 V2000
    4.6874   -4.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979   -1.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927   -1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -2.0106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2524    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610    2.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0219    3.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4458    4.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4116    5.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507    6.8549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9536    5.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    3.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    3.6303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    3.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019    3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388    4.6145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382    2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041    2.6623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7171    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 13 11  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  1  1
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
  4 28  1  0
 28 29  1  0
 29  2  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 30  1  0
M  END
> <activity_id>
10886292

> <molregno>
1343657

> <standard_relation>
=

> <pubmed_id>
22444685

> <chembl_id>
CHEMBL2031591

> <full_mwt>
531.02

> <full_molformula>
C28H30ClF3N4O

> <canonical_smiles>
Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
    6.3447  -16.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0176  -16.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6815  -16.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4201  -15.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956  -15.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1726  -14.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735  -14.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521  -13.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262  -13.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244  -14.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473  -14.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500  -15.6985    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043  -12.8435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8968  -14.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7208  -14.9648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5552  -14.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1586  -15.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9772  -15.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3682  -14.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9373  -14.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1091  -14.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1924  -14.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6968  -15.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4736  -15.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4488  -14.4457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6574  -14.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2506  -13.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6781  -12.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731  -12.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4472  -12.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0287  -12.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4311  -13.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245  -17.7612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165  -17.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0460  -11.3384    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6943  -11.3617    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3137  -18.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421  -18.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  6
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
  9 13  1  0
  4 14  1  1
 14 15  1  0
 14 16  2  0
 15 17  1  0
 15 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 26 27  1  0
  2 33  1  1
  2 34  1  0
 30 35  1  0
 29 36  1  0
 33 37  1  0
  1  2  1  0
 33 38  1  0
M  END
> <activity_id>
10886293

> <molregno>
1343661

> <standard_relation>
=

> <pubmed_id>
22444685

> <chembl_id>
CHEMBL2031595

> <full_mwt>
545.05

> <full_molformula>
C29H32ClF3N4O

> <canonical_smiles>
CN(C)[C@]1(C)C[C@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@@H](c2ccc(F)cc2F)C1

> <curated_values>
23.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   -2.0515  -24.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128  -23.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369  -23.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598  -23.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590  -22.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803  -21.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058  -21.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073  -22.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2946  -20.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967  -21.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083  -25.8671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159  -25.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118  -19.4473    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594  -19.4706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  6
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
  9 13  1  0
  4 14  1  1
 14 15  1  0
 14 16  2  0
 15 17  1  0
 15 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 26 27  1  0
  2 33  1  1
  2 34  1  0
 30 35  1  0
 29 36  1  0
M  END
> <activity_id>
10886294

> <molregno>
1343663

> <standard_relation>
=

> <pubmed_id>
22444685

> <chembl_id>
CHEMBL2031597

> <full_mwt>
517.0

> <full_molformula>
C27H28ClF3N4O

> <canonical_smiles>
C[C@@]1(N)C[C@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@@H](c2ccc(F)cc2F)C1

> <curated_values>
21.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   17.5218  -21.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1891  -22.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8540  -21.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5977  -21.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7744  -21.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5638  -22.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2764  -21.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9931  -22.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7052  -21.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7010  -21.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9788  -20.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2697  -21.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6929  -21.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2756  -22.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2726  -21.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4217  -22.2935    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.4126  -20.6409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
  3  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 21 16  1  0
  5  1  2  0
 10 11  1  0
 22 23  1  0
  1  2  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
 12  7  1  0
 25 26  1  0
  3  6  1  0
 26 27  1  0
 27 22  1  0
 22 19  1  6
  1 13  1  0
 25 28  1  1
 28 29  1  0
 13 14  2  0
  6  7  1  0
 29 30  1  0
 29 31  2  0
 13 15  1  0
  9 32  1  0
  2  3  1  0
 10 33  1  0
M  END
> <activity_id>
10915250

> <molregno>
1346267

> <standard_relation>
=

> <pubmed_id>
22608962

> <chembl_id>
CHEMBL2036730

> <full_mwt>
456.45

> <full_molformula>
C23H22F2N4O4

> <canonical_smiles>
O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.4472    1.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
 11 12  2  0
 11 13  1  0
  3 11  1  0
 14 15  1  0
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 22 23  1  0
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 26 28  1  0
 26 29  1  0
 15 26  1  0
 13 17  1  0
  4 30  2  0
  1 31  1  0
 32 33  1  0
  8 32  1  0
M  END
> <activity_id>
10904829

> <molregno>
1346660

> <standard_relation>
=

> <pubmed_id>
24900374

> <chembl_id>
CHEMBL2037119

> <full_mwt>
452.43

> <full_molformula>
C25H19F3N2O3

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(CO)cc21

> <curated_values>
2.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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 21 22  2  0
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 23 24  2  0
 24 25  1  0
 20 25  2  0
 14 20  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 15 26  1  0
 13 17  1  0
  4 30  2  0
  1 31  1  0
 32 33  1  0
 33 34  1  0
  8 32  1  0
M  END
> <activity_id>
10904830

> <molregno>
1346665

> <standard_relation>
=

> <pubmed_id>
24900374

> <chembl_id>
CHEMBL2037124

> <full_mwt>
466.46

> <full_molformula>
C26H21F3N2O3

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(CCO)cc21

> <curated_values>
2.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    1.4421    1.8448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  1  0
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 15 20  1  0
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  4 33  2  0
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M  END
> <activity_id>
10904831

> <molregno>
1346667

> <standard_relation>
=

> <pubmed_id>
24900374

> <chembl_id>
CHEMBL2037126

> <full_mwt>
466.42

> <full_molformula>
C25H17F3N2O4

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(C(=O)O)cc21

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.6366    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
10904832

> <molregno>
1346669

> <standard_relation>
=

> <pubmed_id>
24900374

> <chembl_id>
CHEMBL2037128

> <full_mwt>
494.47

> <full_molformula>
C27H21F3N2O4

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccc(CCC(=O)O)cc21

> <curated_values>
1.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    0.3641    2.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
10904833

> <molregno>
1346673

> <standard_relation>
=

> <pubmed_id>
24900374

> <chembl_id>
CHEMBL2037132

> <full_mwt>
453.42

> <full_molformula>
C24H18F3N3O3

> <canonical_smiles>
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2cnc(CO)cc21

> <curated_values>
2.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
10937053

> <molregno>
1350333

> <standard_relation>
=

> <pubmed_id>
22458568

> <chembl_id>
CHEMBL2046916

> <full_mwt>
475.83

> <full_molformula>
C20H19ClN5O5P

> <canonical_smiles>
CNc1nc2nc(-c3ccc(P(=O)(O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1

> <curated_values>
1.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0
  3  2  1  0
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  9 10  1  0
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  8  7  1  0
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  5 14  1  0
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 31 26  1  0
 11 26  1  0
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 29 32  1  0
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  2 33  2  0
M  END
> <activity_id>
10937054

> <molregno>
1350334

> <standard_relation>
=

> <pubmed_id>
22458568

> <chembl_id>
CHEMBL2046917

> <full_mwt>
489.86

> <full_molformula>
C21H21ClN5O5P

> <canonical_smiles>
CNc1nc2nc(-c3ccc(CP(=O)(O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1

> <curated_values>
0.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
10937055

> <molregno>
1350335

> <standard_relation>
=

> <pubmed_id>
22458568

> <chembl_id>
CHEMBL2046918

> <full_mwt>
525.84

> <full_molformula>
C21H19ClF2N5O5P

> <canonical_smiles>
CNc1nc2nc(-c3ccc(C(F)(F)P(=O)(O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1

> <curated_values>
0.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
10937056

> <molregno>
1350336

> <standard_relation>
=

> <pubmed_id>
22458568

> <chembl_id>
CHEMBL2046919

> <full_mwt>
531.94

> <full_molformula>
C24H27ClN5O5P

> <canonical_smiles>
CCOP(=O)(OCC)c1ccc(-c2nc3nc(NC)[nH]c(=O)c3n2CCOc2ccc(Cl)cc2)cc1

> <curated_values>
12.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
10937057

> <molregno>
1350337

> <standard_relation>
=

> <pubmed_id>
22458568

> <chembl_id>
CHEMBL2046920

> <full_mwt>
503.88

> <full_molformula>
C22H23ClN5O5P

> <canonical_smiles>
CCOP(=O)(O)c1ccc(-c2nc3nc(NC)[nH]c(=O)c3n2CCOc2ccc(Cl)cc2)cc1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   16.7611  -15.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7599  -16.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4747  -17.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4729  -15.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883  -15.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886  -16.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9790  -16.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4674  -16.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9786  -15.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4705  -14.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0451  -17.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0017  -14.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3310  -16.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7275  -14.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7506  -13.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4763  -13.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1777  -13.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9029  -13.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9265  -12.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2188  -11.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4965  -12.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6517  -11.9801    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.2891  -16.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7012  -16.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5255  -16.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9385  -16.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5214  -15.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6985  -15.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7635  -16.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1772  -16.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1748  -15.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  5  4  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
  4 10  2  0
 19 22  1  0
  5  6  2  0
  2 11  1  0
 23 24  2  0
 24 25  1  0
  9 12  1  0
 25 26  2  0
  2  3  2  0
 26 27  1  0
 11 13  1  0
 27 28  2  0
 28 23  1  0
  8 23  1  0
  3  6  1  0
 26 29  1  0
 12 14  1  0
 29 30  1  0
  1  2  1  0
 29 31  2  0
M  END
> <activity_id>
10937058

> <molregno>
1350338

> <standard_relation>
=

> <pubmed_id>
22458568

> <chembl_id>
CHEMBL2046921

> <full_mwt>
439.86

> <full_molformula>
C21H18ClN5O4

> <canonical_smiles>
CNc1nc2nc(-c3ccc(C(=O)O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1

> <curated_values>
1.15

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.6991  -10.0956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873   -9.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8741  -10.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1526   -8.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -8.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257  -10.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8500   -9.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8595   -8.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   -8.4845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7008  -10.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -9.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336  -11.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350  -12.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501  -12.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212  -12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474  -10.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8626  -11.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764  -10.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2915  -11.3372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5750  -10.1009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2875  -10.5083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886  -11.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678  -10.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687  -10.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437  -10.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440  -10.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -9.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -8.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  1
 23 24  1  0
 11  6  2  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
 12 13  1  0
 25 27  1  1
  6  7  1  0
 27 28  3  0
M  END
> <activity_id>
10952940

> <molregno>
1354778

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059011

> <full_mwt>
437.87

> <full_molformula>
C17H19ClF3N3O3S

> <canonical_smiles>
N#C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1

> <curated_values>
24.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.6991  -10.0956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873   -9.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8741  -10.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1526   -8.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -8.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257  -10.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8500   -9.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8595   -8.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   -8.4845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7008  -10.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -9.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336  -11.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350  -12.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501  -12.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212  -12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474  -10.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8626  -11.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764  -10.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2915  -11.3372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5750  -10.1009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2875  -10.5083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886  -11.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678  -10.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687  -10.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437  -10.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440  -10.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -9.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -8.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  1
 23 24  1  0
 11  6  2  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
 12 13  1  0
 25 27  1  1
  6  7  1  0
 27 28  3  0
M  END
> <activity_id>
10952940

> <molregno>
1354778

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059011

> <full_mwt>
437.87

> <full_molformula>
C17H19ClF3N3O3S

> <canonical_smiles>
N#C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1

> <curated_values>
24.1

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   14.7033  -10.2873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2914   -9.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8783  -10.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1568   -8.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4333   -9.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1298  -10.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8541   -9.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8637   -9.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5833   -8.6762    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.7050  -11.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4175   -9.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4378  -11.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4392  -12.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1543  -12.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7254  -12.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1516  -11.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8667  -11.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5805  -11.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2957  -11.5289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5792  -10.2926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2917  -10.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9928  -11.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2720  -11.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2729  -10.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4479  -10.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4482  -11.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8643   -9.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2804   -9.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  1
 23 24  1  0
 11  6  2  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
 12 13  1  0
 25 27  1  6
  6  7  1  0
 27 28  3  0
M  END
> <activity_id>
10952939

> <molregno>
1354779

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059012

> <full_mwt>
437.87

> <full_molformula>
C17H19ClF3N3O3S

> <canonical_smiles>
N#C[C@H]1C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1

> <curated_values>
24.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   14.7033  -10.2873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2914   -9.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8783  -10.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1568   -8.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4333   -9.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1298  -10.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8541   -9.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8637   -9.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5833   -8.6762    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.7050  -11.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4175   -9.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4378  -11.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4392  -12.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1543  -12.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7254  -12.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1516  -11.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8667  -11.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5805  -11.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2957  -11.5289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5792  -10.2926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2917  -10.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9928  -11.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2720  -11.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2729  -10.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4479  -10.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4482  -11.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8643   -9.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2804   -9.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  1
 23 24  1  0
 11  6  2  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
 12 13  1  0
 25 27  1  6
  6  7  1  0
 27 28  3  0
M  END
> <activity_id>
10952939

> <molregno>
1354779

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059012

> <full_mwt>
437.87

> <full_molformula>
C17H19ClF3N3O3S

> <canonical_smiles>
N#C[C@H]1C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1

> <curated_values>
24.9

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.7009  -15.5540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127  -14.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259  -15.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474  -13.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708  -14.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743  -15.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500  -15.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595  -14.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792  -13.9428    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992  -16.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867  -15.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664  -16.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650  -17.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499  -18.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788  -18.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526  -16.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626  -16.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764  -16.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915  -16.7955    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750  -15.5592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875  -15.9667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114  -16.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322  -16.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313  -15.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563  -15.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560  -16.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398  -14.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1238  -14.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625  -14.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  1
 23 24  1  0
 11  6  2  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
 12 13  1  0
 25 27  1  6
  6  7  1  0
 27 28  3  0
 13 14  1  0
 25 29  1  0
M  END
> <activity_id>
10952938

> <molregno>
1354780

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059013

> <full_mwt>
451.9

> <full_molformula>
C18H21ClF3N3O3S

> <canonical_smiles>
C[C@]1(C#N)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1

> <curated_values>
21.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.7009  -15.5540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127  -14.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259  -15.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474  -13.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708  -14.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743  -15.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500  -15.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595  -14.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792  -13.9428    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992  -16.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867  -15.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664  -16.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650  -17.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499  -18.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788  -18.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526  -16.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626  -16.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764  -16.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915  -16.7955    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750  -15.5592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875  -15.9667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114  -16.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322  -16.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313  -15.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563  -15.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560  -16.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398  -14.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1238  -14.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625  -14.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  1
 23 24  1  0
 11  6  2  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
 12 13  1  0
 25 27  1  6
  6  7  1  0
 27 28  3  0
 13 14  1  0
 25 29  1  0
M  END
> <activity_id>
10952938

> <molregno>
1354780

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059013

> <full_mwt>
451.9

> <full_molformula>
C18H21ClF3N3O3S

> <canonical_smiles>
C[C@]1(C#N)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1

> <curated_values>
21.8

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.2658  -14.9248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8539  -14.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408  -14.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193  -13.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958  -13.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923  -14.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166  -14.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262  -13.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458  -13.3137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2675  -15.7567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9800  -14.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003  -16.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0017  -16.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168  -17.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879  -17.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141  -15.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292  -16.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430  -15.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8582  -16.1664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1417  -14.9301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8542  -15.3375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5553  -16.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345  -15.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354  -14.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104  -14.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107  -15.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268  -14.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429  -13.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042  -14.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  1
 23 24  1  0
 11  6  2  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
 12 13  1  0
 25 27  1  1
  6  7  1  0
 27 28  3  0
 13 14  1  0
 25 29  1  0
M  END
> <activity_id>
10952937

> <molregno>
1354781

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059014

> <full_mwt>
451.9

> <full_molformula>
C18H21ClF3N3O3S

> <canonical_smiles>
C[C@]1(C#N)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1

> <curated_values>
25.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.2658  -14.9248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8539  -14.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408  -14.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193  -13.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958  -13.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923  -14.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166  -14.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262  -13.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458  -13.3137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2675  -15.7567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9800  -14.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003  -16.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0017  -16.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168  -17.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879  -17.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141  -15.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292  -16.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430  -15.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8582  -16.1664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1417  -14.9301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8542  -15.3375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5553  -16.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345  -15.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354  -14.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104  -14.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107  -15.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268  -14.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429  -13.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042  -14.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  1
 23 24  1  0
 11  6  2  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
 12 13  1  0
 25 27  1  1
  6  7  1  0
 27 28  3  0
 13 14  1  0
 25 29  1  0
M  END
> <activity_id>
10952937

> <molregno>
1354781

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059014

> <full_mwt>
451.9

> <full_molformula>
C18H21ClF3N3O3S

> <canonical_smiles>
C[C@]1(C#N)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)C1

> <curated_values>
25.7

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   13.0351  -15.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4363  -14.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6115  -14.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663  -14.8148    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0548  -14.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6413  -14.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9186  -13.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1974  -13.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3467  -13.2028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4689  -15.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1817  -14.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2000  -16.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2021  -16.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9148  -15.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6317  -16.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424  -15.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7564  -16.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3282  -16.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6198  -16.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  1  3  1  0
  5  4  2  0
  4  6  2  0
  7  8  2  0
  8 14  1  0
 14  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
  4 13  1  0
  4 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 13 25  1  0
  1 25  1  0
  1 26  1  0
 26 27  3  0
M  END
> <activity_id>
10952936

> <molregno>
1354782

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059015

> <full_mwt>
423.84

> <full_molformula>
C16H17ClF3N3O3S

> <canonical_smiles>
N#CC1(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1

> <curated_values>
29.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
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   13.4363  -14.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1817  -14.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6198  -16.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  1  3  1  0
  5  4  2  0
  4  6  2  0
  7  8  2  0
  8 14  1  0
 14  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
  4 13  1  0
  4 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 13 25  1  0
  1 25  1  0
  1 26  1  0
 26 27  3  0
M  END
> <activity_id>
10952936

> <molregno>
1354782

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059015

> <full_mwt>
423.84

> <full_molformula>
C16H17ClF3N3O3S

> <canonical_smiles>
N#CC1(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1

> <curated_values>
29.9

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
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  3  2  2  0
  2  4  2  0
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  1 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12  7  2  0
 26 29  1  1
  7  8  1  0
 29 30  3  0
M  END
> <activity_id>
10952934

> <molregno>
1354783

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059016

> <full_mwt>
465.93

> <full_molformula>
C19H23ClF3N3O3S

> <canonical_smiles>
N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1

> <curated_values>
15.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
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 26 27  1  0
 27 28  1  0
 12  7  2  0
 26 29  1  1
  7  8  1  0
 29 30  3  0
M  END
> <activity_id>
10952934

> <molregno>
1354783

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059016

> <full_mwt>
465.93

> <full_molformula>
C19H23ClF3N3O3S

> <canonical_smiles>
N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1

> <curated_values>
15.7

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
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 26 29  1  1
  7  8  1  0
 29 30  3  0
M  END
> <activity_id>
10952935

> <molregno>
1354783

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059016

> <full_mwt>
465.93

> <full_molformula>
C19H23ClF3N3O3S

> <canonical_smiles>
N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1

> <curated_values>
14.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
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   -4.7104  -19.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306  -19.5397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
  2 11  1  0
  2 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 11 23  1  0
  1 23  1  6
  1 24  1  0
  3  2  2  0
  2  4  2  0
  5  6  2  0
  6 12  1  0
  1 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12  7  2  0
 26 29  1  1
  7  8  1  0
 29 30  3  0
M  END
> <activity_id>
10952935

> <molregno>
1354783

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059016

> <full_mwt>
465.93

> <full_molformula>
C19H23ClF3N3O3S

> <canonical_smiles>
N#C[C@H]1CC[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)CC1

> <curated_values>
14.6

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   16.9736  -19.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2824  -21.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5728  -21.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6476  -20.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1014  -20.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5240  -21.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3312  -21.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
  2 11  1  0
  2 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 11 23  1  0
  1 23  1  0
  1 24  1  0
 24 25  1  0
  3  2  2  0
  2  4  2  0
  5  6  2  0
  6 12  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
M  END
> <activity_id>
10952933

> <molregno>
1354784

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059017

> <full_mwt>
440.83

> <full_molformula>
C15H16ClF3N4O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
29.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   14.1186  -20.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5477  -19.2782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1367  -18.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9979  -17.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
  2 11  1  0
  2 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 11 23  1  0
  1 23  1  0
  1 24  1  0
 24 25  1  0
  3  2  2  0
  2  4  2  0
  5  6  2  0
  6 12  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
M  END
> <activity_id>
10952933

> <molregno>
1354784

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059017

> <full_mwt>
440.83

> <full_molformula>
C15H16ClF3N4O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
29.6

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
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  7  8  2  0
  8  4  1  0
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  1 11  1  0
 10 12  1  0
 12 13  1  0
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 18 19  1  0
 18 20  1  0
 18 21  1  0
 10 22  1  0
 22 23  1  0
  2  1  2  0
 23 24  1  0
  1  3  2  0
 24 25  1  0
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  4  5  2  0
  5 11  1  0
 11  6  2  0
  6  7  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
M  END
> <activity_id>
10952932

> <molregno>
1354785

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059018

> <full_mwt>
454.86

> <full_molformula>
C16H18ClF3N4O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CCCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
31.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
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   -2.7400  -26.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513  -26.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688  -26.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2623  -25.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0705  -25.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4777  -25.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210  -26.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 12 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 10 22  1  0
 22 23  1  0
  2  1  2  0
 23 24  1  0
  1  3  2  0
 24 25  1  0
 25 26  1  0
  4  5  2  0
  5 11  1  0
 11  6  2  0
  6  7  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
M  END
> <activity_id>
10952932

> <molregno>
1354785

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059018

> <full_mwt>
454.86

> <full_molformula>
C16H18ClF3N4O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CCCc1ncon1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
31.3

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.3687  -26.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967  -25.8804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2981  -27.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230  -27.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806  -25.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877  -25.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5105  -25.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234  -24.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6734  -26.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3841  -25.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1009  -26.3376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861  -25.1019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990  -25.5068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981  -26.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  6  8  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  7  6  1  0
 10  9  2  0
  9 11  2  0
 12 13  2  0
 13 19  1  0
 19 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 16 17  1  0
  9 18  1  0
  9 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 18 30  1  0
 30  6  1  0
  6  1  1  0
M  END
> <activity_id>
10952931

> <molregno>
1354786

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059019

> <full_mwt>
466.87

> <full_molformula>
C17H18ClF3N4O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1(c2ncon2)CC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
16.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.3687  -26.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967  -25.8804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346  -26.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981  -27.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230  -27.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806  -25.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877  -25.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628  -25.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080  -25.0939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9360  -25.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6585  -24.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688  -23.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5105  -25.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234  -24.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417  -26.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437  -27.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9606  -27.5763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331  -27.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565  -25.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6734  -26.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3841  -25.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1009  -26.3376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861  -25.1019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990  -25.5068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981  -26.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  6  8  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  7  6  1  0
 10  9  2  0
  9 11  2  0
 12 13  2  0
 13 19  1  0
 19 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 16 17  1  0
  9 18  1  0
  9 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 18 30  1  0
 30  6  1  0
  6  1  1  0
M  END
> <activity_id>
10952931

> <molregno>
1354786

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059019

> <full_mwt>
466.87

> <full_molformula>
C17H18ClF3N4O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1(c2ncon2)CC1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
16.4

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   15.0741  -25.3581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6623  -24.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2491  -25.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5276  -23.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8042  -24.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5007  -25.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2250  -24.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2345  -24.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9542  -23.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0758  -26.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7883  -24.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8086  -26.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8100  -27.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5251  -27.8407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0962  -27.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5224  -26.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2376  -26.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9514  -26.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6665  -26.5997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9500  -25.3634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6625  -25.7708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3636  -26.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6428  -26.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6437  -25.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8187  -25.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8190  -26.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2352  -24.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3610  -23.9850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6258  -23.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426  -24.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4175  -24.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  1
 23 24  1  0
 11  6  2  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
 12 13  1  0
 25 27  1  1
 27 28  2  0
  6  7  1  0
 13 14  1  0
  2  1  2  0
 13 15  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
M  END
> <activity_id>
10952930

> <molregno>
1354787

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059020

> <full_mwt>
480.9

> <full_molformula>
C18H20ClF3N4O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1C[C@@H](c2ncon2)C1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
14.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   15.0741  -25.3581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6623  -24.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2491  -25.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5276  -23.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8042  -24.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5007  -25.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2250  -24.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2345  -24.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9542  -23.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0758  -26.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7883  -24.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8086  -26.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8100  -27.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5251  -27.8407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0962  -27.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5224  -26.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2376  -26.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9514  -26.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6665  -26.5997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9500  -25.3634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6625  -25.7708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3636  -26.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6428  -26.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6437  -25.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8187  -25.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8190  -26.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2352  -24.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4175  -24.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  1
 23 24  1  0
 11  6  2  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
 12 13  1  0
 25 27  1  1
 27 28  2  0
  6  7  1  0
 13 14  1  0
  2  1  2  0
 13 15  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
M  END
> <activity_id>
10952930

> <molregno>
1354787

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059020

> <full_mwt>
480.9

> <full_molformula>
C18H20ClF3N4O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1C[C@@H](c2ncon2)C1)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
14.1

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  1 17  1  0
  1  3  2  0
 17 18  2  0
  9 10  2  0
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  5  6  1  0
 19 20  2  0
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 25  4  1  0
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  7  9  1  0
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M  END
> <activity_id>
10952929

> <molregno>
1354788

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059021

> <full_mwt>
449.88

> <full_molformula>
C18H19ClF3N3O3S

> <canonical_smiles>
N#CC12CC(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c3ccc(Cl)cc3)(C1)C2

> <curated_values>
30.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 25  4  1  0
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  7  8  1  6
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  4  5  1  0
 13 16  1  0
  6  1  1  0
  7  9  1  0
 28 29  3  0
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M  END
> <activity_id>
10952929

> <molregno>
1354788

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059021

> <full_mwt>
449.88

> <full_molformula>
C18H19ClF3N3O3S

> <canonical_smiles>
N#CC12CC(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c3ccc(Cl)cc3)(C1)C2

> <curated_values>
30.2

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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 29 30  1  0
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 31 32  2  0
 32 28  1  0
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M  END
> <activity_id>
10952948

> <molregno>
1355588

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059813

> <full_mwt>
492.91

> <full_molformula>
C19H20ClF3N4O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC12CC(c3ncon3)(C1)C2)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
19.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 25  4  1  0
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M  END
> <activity_id>
10952948

> <molregno>
1355588

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059813

> <full_mwt>
492.91

> <full_molformula>
C19H20ClF3N4O4S

> <canonical_smiles>
NC(=O)[C@@H](CCC(F)(F)F)N(CC12CC(c3ncon3)(C1)C2)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
19.3

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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    2.2415   -0.2622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.9741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    0.5667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    1.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    2.8556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  7  8  2  0
 15 16  1  0
  8  4  1  0
 15 17  2  0
  4  5  2  0
 14 18  1  6
  8  9  1  0
 18 19  1  0
  5 11  1  0
 19 20  1  0
  1 10  1  0
 20 21  1  0
  1  3  2  0
 20 22  1  0
  1 11  1  0
 20 23  1  0
 11  6  2  0
 13 24  2  0
 10 12  1  0
 24 25  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  6  7  1  0
 27 28  2  0
 28 13  1  0
 10 14  1  0
  2  1  2  0
 29 30  3  0
 26 29  1  0
M  END
> <activity_id>
10952947

> <molregno>
1355589

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059814

> <full_mwt>
459.88

> <full_molformula>
C19H17ClF3N3O3S

> <canonical_smiles>
N#Cc1ccc(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1

> <curated_values>
19.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.0617   -0.2689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991    0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966    1.4204    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    0.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001   -1.5032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -1.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -0.2622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.9741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    0.5667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    1.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    2.8556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  7  8  2  0
 15 16  1  0
  8  4  1  0
 15 17  2  0
  4  5  2  0
 14 18  1  6
  8  9  1  0
 18 19  1  0
  5 11  1  0
 19 20  1  0
  1 10  1  0
 20 21  1  0
  1  3  2  0
 20 22  1  0
  1 11  1  0
 20 23  1  0
 11  6  2  0
 13 24  2  0
 10 12  1  0
 24 25  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  6  7  1  0
 27 28  2  0
 28 13  1  0
 10 14  1  0
  2  1  2  0
 29 30  3  0
 26 29  1  0
M  END
> <activity_id>
10952947

> <molregno>
1355589

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059814

> <full_mwt>
459.88

> <full_molformula>
C19H17ClF3N3O3S

> <canonical_smiles>
N#Cc1ccc(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1

> <curated_values>
19.7

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 31 32  0  0  0  0  0  0  0  0999 V2000
    5.8758    0.0228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875   -0.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    1.7121    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5955    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225   -0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0376   -1.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6087   -1.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0349    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4639    0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1790    0.0295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4625    1.2658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1750    0.8583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7889    1.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8304    2.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015    2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602    2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2938    3.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.9035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
 15 16  1  0
  8  4  1  0
 15 17  2  0
  4  5  2  0
 14 18  1  6
  8  9  1  0
 18 19  1  0
  5 11  1  0
 19 20  1  0
  1 10  1  0
 20 21  1  0
  1  3  2  0
 20 22  1  0
  1 11  1  0
 20 23  1  0
 11  6  2  0
 13 24  2  0
 10 12  1  0
 24 25  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  6  7  1  0
 27 28  2  0
 28 13  1  0
 10 14  1  0
  2  1  2  0
 29 30  3  0
 26 29  1  0
 14 15  1  0
 28 31  1  0
M  END
> <activity_id>
10952946

> <molregno>
1355590

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059815

> <full_mwt>
477.87

> <full_molformula>
C19H16ClF4N3O3S

> <canonical_smiles>
N#Cc1ccc(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1

> <curated_values>
18.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 32  0  0  0  0  0  0  0  0999 V2000
    5.8758    0.0228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875   -0.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    1.7121    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5955    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225   -0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0376   -1.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6087   -1.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0349    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4639    0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1790    0.0295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4625    1.2658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1750    0.8583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7889    1.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8304    2.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015    2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602    2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2938    3.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.9035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
 15 16  1  0
  8  4  1  0
 15 17  2  0
  4  5  2  0
 14 18  1  6
  8  9  1  0
 18 19  1  0
  5 11  1  0
 19 20  1  0
  1 10  1  0
 20 21  1  0
  1  3  2  0
 20 22  1  0
  1 11  1  0
 20 23  1  0
 11  6  2  0
 13 24  2  0
 10 12  1  0
 24 25  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  6  7  1  0
 27 28  2  0
 28 13  1  0
 10 14  1  0
  2  1  2  0
 29 30  3  0
 26 29  1  0
 14 15  1  0
 28 31  1  0
M  END
> <activity_id>
10952946

> <molregno>
1355590

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059815

> <full_mwt>
477.87

> <full_molformula>
C19H16ClF4N3O3S

> <canonical_smiles>
N#Cc1ccc(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1

> <curated_values>
18.7

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
   13.6758    0.3561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2625   -0.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0875   -0.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5384    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2477    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9825    1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2685    2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8409    2.0454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.3955    0.7734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9678    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4330    1.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1671    1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1211    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1225   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8376   -0.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4087   -0.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8349    0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5501    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2639    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9790    0.3628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2625    1.5991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9750    1.1917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2083    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2493    3.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
  6  7  1  0
 10 14  1  0
  2  1  2  0
 14 15  1  0
  7  8  2  0
 15 16  1  0
  8  4  1  0
 15 17  2  0
  4  5  2  0
 14 18  1  6
  8  9  1  0
 18 19  1  0
  5 11  1  0
 19 20  1  0
  1 10  1  0
 20 21  1  0
  1  3  2  0
 20 22  1  0
  1 11  1  0
 20 23  1  0
 11  6  2  0
 13 24  1  0
 10 12  1  0
 24 25  3  0
M  END
> <activity_id>
10952945

> <molregno>
1355591

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059816

> <full_mwt>
397.81

> <full_molformula>
C14H15ClF3N3O3S

> <canonical_smiles>
N#CCCN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
10.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
   13.6758    0.3561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2625   -0.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0875   -0.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5384    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2477    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9825    1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2685    2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8409    2.0454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.3955    0.7734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9678    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4330    1.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1671    1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1211    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1225   -0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8376   -0.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4087   -0.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8349    0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5501    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2639    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9790    0.3628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2625    1.5991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9750    1.1917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2083    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2493    3.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
  6  7  1  0
 10 14  1  0
  2  1  2  0
 14 15  1  0
  7  8  2  0
 15 16  1  0
  8  4  1  0
 15 17  2  0
  4  5  2  0
 14 18  1  6
  8  9  1  0
 18 19  1  0
  5 11  1  0
 19 20  1  0
  1 10  1  0
 20 21  1  0
  1  3  2  0
 20 22  1  0
  1 11  1  0
 20 23  1  0
 11  6  2  0
 13 24  1  0
 10 12  1  0
 24 25  3  0
M  END
> <activity_id>
10952945

> <molregno>
1355591

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059816

> <full_mwt>
397.81

> <full_molformula>
C14H15ClF3N3O3S

> <canonical_smiles>
N#CCCN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
10.2

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.9908   -6.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041   -6.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -6.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -5.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -6.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3981   -4.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -4.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -4.4213    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -5.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -5.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995   -4.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5442   -6.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3083   -5.2750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -3.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -3.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -2.9158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
  6  7  1  0
 10 14  1  0
  2  1  2  0
 14 15  1  0
  7  8  2  0
 15 16  1  0
  8  4  1  0
 15 17  2  0
  4  5  2  0
 14 18  1  6
  8  9  1  0
 18 19  1  0
  5 11  1  0
 19 20  1  0
  1 10  1  0
 20 21  1  0
  1  3  2  0
 20 22  1  0
  1 11  1  0
 20 23  1  0
 11  6  2  0
 13 24  1  0
 10 12  1  0
 24 25  1  0
 25 26  3  0
M  END
> <activity_id>
10952944

> <molregno>
1355592

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059817

> <full_mwt>
411.83

> <full_molformula>
C15H17ClF3N3O3S

> <canonical_smiles>
N#CCCCN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
27.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.9908   -6.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041   -6.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -6.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -5.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -6.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -4.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981   -4.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -4.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -4.4213    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -5.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -5.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995   -4.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455   -6.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1710   -7.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1682   -5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5972   -5.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3083   -5.2750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -3.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -3.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -2.9158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
  6  7  1  0
 10 14  1  0
  2  1  2  0
 14 15  1  0
  7  8  2  0
 15 16  1  0
  8  4  1  0
 15 17  2  0
  4  5  2  0
 14 18  1  6
  8  9  1  0
 18 19  1  0
  5 11  1  0
 19 20  1  0
  1 10  1  0
 20 21  1  0
  1  3  2  0
 20 22  1  0
  1 11  1  0
 20 23  1  0
 11  6  2  0
 13 24  1  0
 10 12  1  0
 24 25  1  0
 25 26  3  0
M  END
> <activity_id>
10952944

> <molregno>
1355592

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059817

> <full_mwt>
411.83

> <full_molformula>
C15H17ClF3N3O3S

> <canonical_smiles>
N#CCCCN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
27.6

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.7217   -6.7022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -7.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -7.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843   -6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -6.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284   -5.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   -5.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -5.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -5.0129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4414   -6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136   -6.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4789   -5.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2130   -5.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1670   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5959   -6.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3097   -6.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248   -6.6955    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0208   -5.8667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2542   -4.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295   -3.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686   -2.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 10 14  1  0
  2  1  2  0
 14 15  1  0
  7  8  2  0
 15 16  1  0
  8  4  1  0
 15 17  2  0
  4  5  2  0
 14 18  1  6
  8  9  1  0
 18 19  1  0
  5 11  1  0
 19 20  1  0
  1 10  1  0
 20 21  1  0
  1  3  2  0
 20 22  1  0
  1 11  1  0
 20 23  1  0
 11  6  2  0
 13 24  1  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 12 13  1  0
 26 27  3  0
M  END
> <activity_id>
10952943

> <molregno>
1355593

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059818

> <full_mwt>
425.86

> <full_molformula>
C16H19ClF3N3O3S

> <canonical_smiles>
N#CCCCCN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.7217   -6.7022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -7.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -7.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843   -6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -6.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284   -5.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   -5.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -5.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -5.0129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4414   -6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136   -6.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4789   -5.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2130   -5.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1683   -7.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8835   -7.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5959   -6.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3097   -6.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248   -6.6955    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0208   -5.8667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2542   -4.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295   -3.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686   -2.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 10 14  1  0
  2  1  2  0
 14 15  1  0
  7  8  2  0
 15 16  1  0
  8  4  1  0
 15 17  2  0
  4  5  2  0
 14 18  1  6
  8  9  1  0
 18 19  1  0
  5 11  1  0
 19 20  1  0
  1 10  1  0
 20 21  1  0
  1  3  2  0
 20 22  1  0
  1 11  1  0
 20 23  1  0
 11  6  2  0
 13 24  1  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
 12 13  1  0
 26 27  3  0
M  END
> <activity_id>
10952943

> <molregno>
1355593

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059818

> <full_mwt>
425.86

> <full_molformula>
C16H19ClF3N3O3S

> <canonical_smiles>
N#CCCCCN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
24.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   15.0325   -4.3123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6206   -3.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075   -4.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4860   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7625   -3.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4590   -4.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1833   -3.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1928   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9125   -2.7012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0342   -5.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7466   -3.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7670   -5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7683   -6.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4835   -6.7949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0545   -6.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4807   -5.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1959   -5.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097   -5.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6248   -5.5539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9083   -4.3176    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6208   -4.7250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3220   -5.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6052   -5.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1875   -4.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7789   -5.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0684   -5.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567   -5.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 13 14  1  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  6
 24 23  1  0
 25 24  1  0
 23 25  1  0
 11  6  2  0
 10 12  1  0
 12 13  1  0
 26 27  3  0
 25 26  1  1
M  END
> <activity_id>
10952942

> <molregno>
1355594

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059819

> <full_mwt>
423.84

> <full_molformula>
C16H17ClF3N3O3S

> <canonical_smiles>
N#C[C@H]1C[C@@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
21.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
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   14.6206   -3.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075   -4.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4860   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7625   -3.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4590   -4.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1833   -3.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1928   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9125   -2.7012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0342   -5.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7466   -3.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7670   -5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7683   -6.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4835   -6.7949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0545   -6.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4807   -5.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1959   -5.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097   -5.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6248   -5.5539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9083   -4.3176    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6208   -4.7250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3220   -5.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6052   -5.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1875   -4.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7789   -5.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0684   -5.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567   -5.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 13 14  1  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  6
 24 23  1  0
 25 24  1  0
 23 25  1  0
 11  6  2  0
 10 12  1  0
 12 13  1  0
 26 27  3  0
 25 26  1  1
M  END
> <activity_id>
10952942

> <molregno>
1355594

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059819

> <full_mwt>
423.84

> <full_molformula>
C16H17ClF3N3O3S

> <canonical_smiles>
N#C[C@H]1C[C@@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
21.5

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -1.1050  -10.1248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -9.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300  -10.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -8.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -8.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215  -10.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -9.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -8.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -8.5137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033  -10.9567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -9.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705  -11.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692  -12.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460  -12.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830  -12.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432  -10.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584  -11.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722  -10.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5323  -10.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500  -10.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586  -10.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691  -11.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808  -11.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 13 14  1  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  1
 24 23  1  0
 25 24  1  0
 23 25  1  0
 11  6  2  0
 10 12  1  0
 12 13  1  0
 26 27  3  0
 25 26  1  6
M  END
> <activity_id>
10952941

> <molregno>
1355595

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059820

> <full_mwt>
423.84

> <full_molformula>
C16H17ClF3N3O3S

> <canonical_smiles>
N#C[C@@H]1C[C@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
9.94

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -1.1050  -10.1248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -9.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300  -10.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -8.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -8.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215  -10.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -9.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -8.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -8.5137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033  -10.9567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0691  -11.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808  -11.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 13 14  1  0
  2  1  2  0
 13 15  2  0
  7  8  2  0
 12 16  1  6
  8  4  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  5 11  1  0
 18 20  1  0
  1 10  1  0
 18 21  1  0
  1  3  2  0
 10 22  1  0
  1 11  1  0
 23 22  1  1
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 25 24  1  0
 23 25  1  0
 11  6  2  0
 10 12  1  0
 12 13  1  0
 26 27  3  0
 25 26  1  6
M  END
> <activity_id>
10952941

> <molregno>
1355595

> <standard_relation>
=

> <pubmed_id>
22420884

> <chembl_id>
CHEMBL2059820

> <full_mwt>
423.84

> <full_molformula>
C16H17ClF3N3O3S

> <canonical_smiles>
N#C[C@@H]1C[C@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1

> <curated_values>
9.94

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 36 39  0  0  1  0  0  0  0  0999 V2000
    6.4208   -2.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4625   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833   -1.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5042   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 19 20  1  0
 20 21  2  0
 21 18  1  0
 17 18  1  0
  1 11  1  0
  5  6  1  0
  1  2  1  0
 12 13  2  0
 11 22  1  0
 22 23  1  0
 23 24  1  0
 24  1  1  0
  6  7  1  0
  7 25  1  0
 26 27  1  0
 13 14  1  0
  3  4  1  0
 14 15  2  0
 15 16  1  0
  8  9  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  3 26  1  1
 16 17  2  0
 10 32  2  0
 17 12  1  0
  2 33  2  0
 18  8  2  0
  5 34  2  0
  4  5  1  0
  6 35  1  6
  9 10  1  0
 11 36  1  6
M  END
> <activity_id>
10970433

> <molregno>
1357271

> <standard_relation>
=

> <pubmed_id>
22413863

> <chembl_id>
CHEMBL2063869

> <full_mwt>
498.65

> <full_molformula>
C25H34N6O3S

> <canonical_smiles>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1

> <curated_values>
1.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  1  0  0  0  0  0999 V2000
    6.4208   -2.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4625   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833   -1.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5042   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5458   -2.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -2.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2375   -1.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
 10 11  1  0
  8 19  1  0
 19 20  1  0
 20 21  2  0
 21 18  1  0
 17 18  1  0
  1 11  1  0
  5  6  1  0
  1  2  1  0
 12 13  2  0
 11 22  1  0
 22 23  1  0
 23 24  1  0
 24  1  1  0
  6  7  1  0
  7 25  1  0
 26 27  1  0
 13 14  1  0
  3  4  1  0
 14 15  2  0
 15 16  1  0
  8  9  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  3 26  1  1
 16 17  2  0
 10 32  2  0
 17 12  1  0
  2 33  2  0
 18  8  2  0
  5 34  2  0
  4  5  1  0
  6 35  1  6
  9 10  1  0
 11 36  1  6
M  END
> <activity_id>
10970433

> <molregno>
1357271

> <standard_relation>
=

> <pubmed_id>
22413863

> <chembl_id>
CHEMBL2063869

> <full_mwt>
498.65

> <full_molformula>
C25H34N6O3S

> <canonical_smiles>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1

> <curated_values>
1.8

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.1099   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9390   -5.7081    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 15 17  2  0
  1  3  1  0
 13 18  1  0
  8  4  1  0
 18 19  1  0
  4  5  1  0
  9 10  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
 11  1  1  0
 22 23  2  0
  1  8  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
 25 20  1  0
 18 20  1  1
 11 12  1  0
 19 26  1  0
  6  9  1  0
 26 27  1  0
 12 13  1  0
 26 28  1  0
 29 16  1  0
 30 29  1  0
 16 30  1  0
 12 14  2  0
  6  7  1  0
 16 31  1  0
  7 15  1  0
 31 32  1  0
  8  9  2  0
 31 33  1  0
 15 16  1  0
 31 34  1  0
M  END
> <activity_id>
19142599

> <molregno>
1358042

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL2064632

> <full_mwt>
479.5

> <full_molformula>
C23H28F3N5O3

> <canonical_smiles>
CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C3(C(F)(F)F)CC3)n[nH]c2C1(C)C)c1ccccc1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.0280  -23.8226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
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 11 14  1  0
  4  5  1  0
 17 20  1  0
  2  3  1  0
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  5  6  1  0
  1 22  1  0
  1  2  1  0
 22 23  1  0
 10 11  1  0
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 23 25  1  0
 12 13  1  0
 24 26  1  0
 13  9  1  0
 25 27  1  0
 26 27  1  0
  6  7  1  0
 27 28  1  0
  3  4  1  0
 28 29  2  0
 14 15  2  0
 28 30  1  0
M  END
> <activity_id>
11014576

> <molregno>
1364236

> <standard_relation>
=

> <pubmed_id>
22468936

> <chembl_id>
CHEMBL2086582

> <full_mwt>
413.52

> <full_molformula>
C22H31N5O3

> <canonical_smiles>
COc1ccc(-c2cc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1

> <curated_values>
1.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.0280  -23.8226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  8  2  0
 15 16  1  0
 16 17  2  0
  7  9  1  0
 17 18  1  0
  9 10  2  0
 18 19  2  0
 19 14  1  0
 11 14  1  0
  4  5  1  0
 17 20  1  0
  2  3  1  0
 20 21  1  0
  5  6  1  0
  1 22  1  0
  1  2  1  0
 22 23  1  0
 10 11  1  0
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 23 25  1  0
 12 13  1  0
 24 26  1  0
 13  9  1  0
 25 27  1  0
 26 27  1  0
  6  7  1  0
 27 28  1  0
  3  4  1  0
 28 29  2  0
 14 15  2  0
 28 30  1  0
M  END
> <activity_id>
11014576

> <molregno>
1364236

> <standard_relation>
=

> <pubmed_id>
22468936

> <chembl_id>
CHEMBL2086582

> <full_mwt>
413.52

> <full_molformula>
C22H31N5O3

> <canonical_smiles>
COc1ccc(-c2cc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1

> <curated_values>
1.6

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   -1.1001    0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9169    2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3712    2.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    2.4044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    1.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8452    0.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897    0.9539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406    2.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    3.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622    2.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    0.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3885    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8015    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266    0.2778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -0.4376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212   -0.4333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 16  1  0
  7  8  2  0
  1  6  1  0
  8  9  1  0
  2  3  1  0
  9 10  2  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  3  4  1  0
  3 21  1  6
 10 11  1  0
  4  5  1  0
 22 23  3  0
 20 22  1  0
 11 12  2  0
  1 24  1  0
 12  7  1  0
 24 25  2  0
  4  7  1  0
 24 26  1  0
  5  6  1  0
 26 27  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
  1  2  1  0
 28 31  1  0
M  END
> <activity_id>
13298439

> <molregno>
1364342

> <standard_relation>
=

> <pubmed_id>
23628336

> <chembl_id>
CHEMBL2086687

> <full_mwt>
436.39

> <full_molformula>
C19H19F3N6O3

> <canonical_smiles>
C[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   -1.9169    0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5440    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0807    1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2212   -0.4333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 16  1  0
  7  8  2  0
  1  6  1  0
  8  9  1  0
  2  3  1  0
  9 10  2  0
 15 20  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  3  4  1  0
  3 21  1  6
 10 11  1  0
  4  5  1  0
 22 23  3  0
 20 22  1  0
 11 12  2  0
  1 24  1  0
 12  7  1  0
 24 25  2  0
  4  7  1  0
 24 26  1  0
  5  6  1  0
 26 27  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
  1  2  1  0
 28 31  1  0
M  END
> <activity_id>
13298439

> <molregno>
1364342

> <standard_relation>
=

> <pubmed_id>
23628336

> <chembl_id>
CHEMBL2086687

> <full_mwt>
436.39

> <full_molformula>
C19H19F3N6O3

> <canonical_smiles>
C[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1

> <curated_values>
19.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   -4.0677    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -1.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    0.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2476    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7725   -2.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1857    1.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1946    1.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10  7  1  0
 10 11  1  6
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  8 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
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 15 17  1  0
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 18 19  2  0
 18 20  1  0
 20 21  1  0
 19 22  1  0
 22 21  1  0
 13 23  2  0
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 25 26  1  0
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 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  5 33  2  0
  4 34  1  6
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M  END
> <activity_id>
13456315

> <molregno>
1379756

> <standard_relation>
=

> <pubmed_id>
24900737

> <chembl_id>
CHEMBL2107486

> <full_mwt>
497.64

> <full_molformula>
C22H31N3O6S2

> <canonical_smiles>
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12

> <curated_values>
10.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.0090   -2.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8013   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321   -2.1847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260   -3.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8951   -3.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0828   -3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1445   -2.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180   -1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598   -1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5324   -1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  3  7  1  0
  4  5  1  0
  6  5  2  0
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 10  7  1  0
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 21 22  1  0
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 27 28  2  0
 29 28  1  0
 29 30  1  0
 30 32  1  0
 31 29  2  0
 32 33  2  0
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 17 34  1  1
 19 20  1  6
M  END
> <activity_id>
16465504

> <molregno>
1380096

> <standard_relation>
=

> <pubmed_id>
26709102

> <chembl_id>
CHEMBL2107826

> <full_mwt>
444.54

> <full_molformula>
C26H28N4O3

> <canonical_smiles>
O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21

> <curated_values>
2.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    0.3203   -1.3752    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1782   -5.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8927   -4.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216   -4.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -3.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -3.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -3.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -3.8502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1905   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9770   -0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3572   -0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874   -1.4886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  2  9  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  8  2  0
  7  6  1  0
  8  2  1  0
 10 11  1  0
 10 13  2  0
 11 19  2  0
 12 10  1  0
 13 14  1  0
 14 15  2  0
 16 17  2  0
 17 18  1  0
 17 15  1  0
 18 24  1  0
 19 15  1  0
 19  5  1  0
 20 11  1  0
 22 21  1  0
 22 23  1  0
 25 22  1  6
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 24 22  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <activity_id>
15461645

> <molregno>
1420377

> <standard_relation>
=

> <pubmed_id>
22315332

> <chembl_id>
CHEMBL2146883

> <full_mwt>
531.32

> <full_molformula>
C21H21F3IN3O2

> <canonical_smiles>
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1

> <curated_values>
1.39

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   13.2370    0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0339    0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2467    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4498    1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5084    1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    1.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2280    0.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9449    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6590    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758    0.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0899    0.7709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8068    0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9476   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8085   -0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0993   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0978   -1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3824   -2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6669   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  2  0
  4  1  1  0
 13 17  1  0
 18 16  1  0
 16  1  1  0
  1 17  1  0
  7  9  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
M  END
> <activity_id>
12050450

> <molregno>
1421814

> <standard_relation>
=

> <pubmed_id>
24900403

> <chembl_id>
CHEMBL2151149

> <full_mwt>
422.57

> <full_molformula>
C26H34N2O3

> <canonical_smiles>
CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(C)=O)CC1(CCC1)O2

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.5604   -8.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -8.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -8.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -7.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -6.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 16  1  0
 16  1  1  0
  1 17  1  0
  7  9  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
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 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
M  END
> <activity_id>
12050451

> <molregno>
1421816

> <standard_relation>
=

> <pubmed_id>
24900403

> <chembl_id>
CHEMBL2151151

> <full_mwt>
465.64

> <full_molformula>
C28H39N3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.5231  -18.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195  -18.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321  -18.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357  -17.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7708  -17.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653  -18.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5203  -19.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0
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 18 19  2  0
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 22 23  2  0
 23 18  1  0
 11 12  1  0
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 15 25  2  0
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  3  4  1  0
 28 29  2  0
 29 15  1  0
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 31 32  1  0
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 31 33  1  0
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 31 34  1  0
 18 16  1  0
 29 35  1  0
M  END
> <activity_id>
12050454

> <molregno>
1421817

> <standard_relation>
=

> <pubmed_id>
24900403

> <chembl_id>
CHEMBL2151152

> <full_mwt>
483.63

> <full_molformula>
C28H38FN3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccccc1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   10.4079  -21.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1136  -21.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2546  -18.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197  -20.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068  -20.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090  -21.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302  -21.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403  -21.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802  -21.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9803  -22.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2654  -23.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6951  -23.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9750  -23.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962  -21.8094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  0
  1 17  1  0
  7  9  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
 18 16  1  0
 27 35  1  0
M  END
> <activity_id>
12050455

> <molregno>
1421818

> <standard_relation>
=

> <pubmed_id>
24900403

> <chembl_id>
CHEMBL2151153

> <full_mwt>
500.08

> <full_molformula>
C28H38ClN3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    5.5152  -16.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141  -17.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289  -17.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9453  -17.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425  -16.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8007  -16.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005  -15.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020  -17.7967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486  -17.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961  -18.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8002  -17.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7938  -16.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961  -15.9717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532  -15.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391  -15.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4534  -14.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795  -14.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6828  -13.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2612  -13.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4321  -13.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0325  -13.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6637  -12.3529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2051  -16.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  9 10  1  0
 17 18  1  0
 18 19  2  0
 19 21  1  0
 20 16  1  0
 20 21  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  1  0
 12 13  2  0
 25 26  2  0
 13  9  1  0
 26 27  1  0
  2  9  1  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
 12 14  1  0
 29 30  2  0
 30 25  1  0
 23 25  1  0
  1  7  1  0
 28 31  1  0
  5 15  1  0
 22 32  1  0
M  END
> <activity_id>
12147425

> <molregno>
1421829

> <standard_relation>
=

> <pubmed_id>
22650177

> <chembl_id>
CHEMBL2151164

> <full_mwt>
428.47

> <full_molformula>
C24H21FN6O

> <canonical_smiles>
COc1nc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1

> <curated_values>
8.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
   11.1816    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1904    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3942    1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586    2.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1748    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775    1.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882    2.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070    1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233    0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0367    1.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7528    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8963   -0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1788   -0.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4615    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4629   -0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545   -0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0460   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0446   -1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7576   -1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4633   -1.3175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799   -1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900   -1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299   -1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3300   -2.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6151   -2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0448   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3247   -3.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7736   -2.9997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032   -2.9900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775   -3.4058    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
 18 16  1  0
 28 35  1  0
 16  1  1  0
 35 36  1  0
  1 17  1  0
 35 37  1  0
  7  9  1  0
 35 38  1  0
M  END
> <activity_id>
12050457

> <molregno>
1421901

> <standard_relation>
=

> <pubmed_id>
24900403

> <chembl_id>
CHEMBL2151235

> <full_mwt>
533.64

> <full_molformula>
C29H38F3N3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1cccc(C(F)(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.9651   -9.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -9.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   -8.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -8.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -7.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397   -8.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -7.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -9.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099   -8.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -9.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -8.8188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -9.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208  -10.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343  -10.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622  -10.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -8.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5378  -10.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708  -10.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2466  -11.2776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -7.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478  -10.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608  -10.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586  -11.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8870  -11.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1715  -11.7229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  7  9  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
 18 16  1  0
 28 35  1  0
 16  1  1  0
 27 36  1  0
M  END
> <activity_id>
12050458

> <molregno>
1421903

> <standard_relation>
=

> <pubmed_id>
24900403

> <chembl_id>
CHEMBL2151237

> <full_mwt>
501.62

> <full_molformula>
C28H37F2N3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   11.8069   -9.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6031   -9.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8156   -8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0195   -8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839   -7.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8001   -8.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028   -8.9229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5135   -7.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2323   -8.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -9.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620   -8.9135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781   -9.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216  -10.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082  -10.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8041  -10.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0867   -8.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0881  -10.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3798  -10.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6713  -10.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699  -11.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3829  -11.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0885  -11.3722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296   -8.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947  -10.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818  -10.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840  -11.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052  -11.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153  -11.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9552  -11.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553  -12.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2404  -13.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6701  -13.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9500  -13.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712  -11.8173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108  -12.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  7  9  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
 18 16  1  0
 27 35  1  0
 16  1  1  0
 28 36  1  0
M  END
> <activity_id>
12050459

> <molregno>
1421904

> <standard_relation>
=

> <pubmed_id>
24900403

> <chembl_id>
CHEMBL2151238

> <full_mwt>
497.66

> <full_molformula>
C29H40FN3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(F)c(C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
   21.8404   -9.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6365   -9.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8490   -8.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0529   -8.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1186   -7.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8346   -8.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8373   -8.9794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5479   -7.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5534   -9.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2666   -8.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9826   -9.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6959   -8.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4119   -9.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8376  -10.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1294  -10.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4166  -10.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4189  -11.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1399  -11.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8498  -11.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9892  -11.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9893  -12.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2747  -13.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7040  -13.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9841  -13.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7061  -11.8732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1455  -12.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4337  -13.1101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8630  -13.1003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1375  -13.5160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
 18 16  1  0
 27 35  1  0
 16  1  1  0
 28 36  1  0
  1 17  1  0
 36 37  1  0
  7  9  1  0
 36 38  1  0
 36 39  1  0
M  END
> <activity_id>
12050460

> <molregno>
1421905

> <standard_relation>
=

> <pubmed_id>
24900403

> <chembl_id>
CHEMBL2151239

> <full_mwt>
551.63

> <full_molformula>
C29H37F4N3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(F)c(C(F)(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.2485  -19.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449  -19.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575  -18.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611  -18.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751  -17.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589  -17.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562  -18.7090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454  -17.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399  -19.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264  -18.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102  -19.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034  -18.6996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196  -19.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372  -19.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4538  -21.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6036  -21.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035  -22.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183  -22.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115  -22.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087  -23.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881  -21.6037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482  -22.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602  -22.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546  -23.6664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780  -22.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779  -23.2469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
 18 16  1  0
 27 35  1  0
 16  1  1  0
 28 36  1  0
  1 17  1  0
 36 37  1  0
  7  9  1  0
 37 38  1  0
 37 39  1  0
 18 19  2  0
 37 40  1  0
M  END
> <activity_id>
12050461

> <molregno>
1421906

> <standard_relation>
=

> <pubmed_id>
24900403

> <chembl_id>
CHEMBL2151240

> <full_mwt>
567.62

> <full_molformula>
C29H37F4N3O4

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(F)c(OC(F)(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
8.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   21.8783  -20.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6744  -20.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8870  -19.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0909  -19.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1552  -18.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8714  -19.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8741  -19.9156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5849  -18.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5903  -20.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3037  -19.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0198  -20.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7333  -19.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4495  -20.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5930  -21.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8795  -21.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8755  -21.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4531  -21.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4554  -22.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1766  -22.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8866  -22.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0265  -23.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3118  -24.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7415  -24.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0213  -24.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7425  -22.8099    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822  -23.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4702  -24.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
 18 16  1  0
 27 35  1  0
 16  1  1  0
 28 36  1  0
  1 17  1  0
 36 37  1  0
M  END
> <activity_id>
12050462

> <molregno>
1421908

> <standard_relation>
=

> <pubmed_id>
24900403

> <chembl_id>
CHEMBL2151242

> <full_mwt>
513.65

> <full_molformula>
C29H40FN3O4

> <canonical_smiles>
COc1cc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.0774    0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    1.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    1.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    2.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    0.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    1.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746   -0.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -1.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -1.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    1.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243   -1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891   -3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -3.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -3.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -2.6697    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  7  9  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
 18 16  1  0
 27 35  1  0
 16  1  1  0
 28 36  1  0
M  END
> <activity_id>
12050463

> <molregno>
1421909

> <standard_relation>
=

> <pubmed_id>
24900403

> <chembl_id>
CHEMBL2151243

> <full_mwt>
497.66

> <full_molformula>
C29H40FN3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(C)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   12.2988    0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0950    0.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5114    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5758    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947    0.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0054    2.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0108    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7243    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4404    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1538    0.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8701    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2960   -0.3413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5786    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5801   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8718   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1632   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617   -1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8749   -1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5805   -1.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7216    1.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736   -0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972   -2.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4470   -1.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4471   -2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7324   -3.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1620   -3.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4419   -3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -2.8323    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
 18 16  1  0
 28 35  1  0
 16  1  1  0
 27 36  1  0
  1 17  1  0
 36 37  1  0
M  END
> <activity_id>
12050464

> <molregno>
1421910

> <standard_relation>
=

> <pubmed_id>
24900403

> <chembl_id>
CHEMBL2151244

> <full_mwt>
513.65

> <full_molformula>
C29H40FN3O4

> <canonical_smiles>
COc1ccc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1F

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
   22.3556    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1514    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3639    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5681    1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6352    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3511    1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3538    0.9104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0642    2.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0696    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7827    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4985    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2116    0.9198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9275    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0723   -0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3592   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3528   -0.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6357    0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6372   -0.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9292   -0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2210   -0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2195   -1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9323   -1.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6376   -1.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7800    1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6461   -0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9334   -0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9357   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6566   -1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3662   -1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5051   -1.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5052   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7908   -3.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2198   -3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6622   -2.8018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2231   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5068   -1.5734    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2270   -2.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5042   -2.3875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  1  2  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 12  1  0
 10 24  1  6
  2  3  1  0
 15 25  2  0
 13 12  1  1
 25 26  1  0
  6  7  1  0
 26 27  2  0
  9 14  1  6
 27 28  1  0
  3  4  1  0
 28 29  2  0
 29 15  1  0
 14 15  1  0
 21 30  1  0
 13 19  1  0
 30 31  1  0
  6  8  2  0
 31 32  1  0
  4  1  1  0
 31 33  1  0
 13 17  1  0
 31 34  1  0
 18 16  1  0
 28 35  1  0
 16  1  1  0
 27 36  1  0
  1 17  1  0
 36 37  1  0
  7  9  1  0
 36 38  1  0
 36 39  1  0
M  END
> <activity_id>
12050465

> <molregno>
1421982

> <standard_relation>
=

> <pubmed_id>
24900403

> <chembl_id>
CHEMBL2151316

> <full_mwt>
551.63

> <full_molformula>
C29H37F4N3O3

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(C(F)(F)F)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.6501    1.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    1.0892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790    1.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    1.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    0.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   -0.5553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597   -0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    0.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -1.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6460   -0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588   -0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731   -0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0742   -1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6436   -1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8  2  1  0
  2 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 17 20  2  0
  5 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
12054644

> <molregno>
1422772

> <standard_relation>
=

> <pubmed_id>
24900540

> <chembl_id>
CHEMBL2152098

> <full_mwt>
441.55

> <full_molformula>
C23H27N3O4S

> <canonical_smiles>
C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)cc2)CC1

> <curated_values>
83.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   10.3541  -21.9006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1791  -21.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5965  -21.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5866  -22.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4215  -21.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957  -23.8397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6557  -25.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706  -26.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0841  -25.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0844  -25.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8705  -26.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3561  -25.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8701  -24.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569  -25.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3669  -24.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6088  -23.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272  -23.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999  -22.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2744  -22.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8290  -21.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8390  -20.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2458  -21.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 13  9  1  0
 14 15  1  0
  2  4  2  0
  7  8  1  0
  8 10  2  0
  9 15  2  0
 15  6  1  0
  6 16  1  0
 16 17  2  0
 17 14  1  0
  9 10  1  0
 18  6  1  6
 18 19  1  0
  3  5  1  0
  2  3  1  0
  1  2  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 20  1  1  1
 14  7  2  0
  5 23  1  0
 10 11  1  0
  5 24  1  0
 11 12  1  0
  5 25  1  0
M  END
> <activity_id>
12063235

> <molregno>
1422972

> <standard_relation>
=

> <pubmed_id>
22591402

> <chembl_id>
CHEMBL2152296

> <full_mwt>
341.42

> <full_molformula>
C18H23N5O2

> <canonical_smiles>
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1

> <curated_values>
11.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   10.3541  -21.9006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1791  -21.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5965  -21.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5866  -22.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4215  -21.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957  -23.8397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6557  -25.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706  -26.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0841  -25.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0844  -25.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8705  -26.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3561  -25.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4272  -23.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5999  -22.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873  -21.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2744  -22.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8290  -21.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8390  -20.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2458  -21.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 13  9  1  0
 14 15  1  0
  2  4  2  0
  7  8  1  0
  8 10  2  0
  9 15  2  0
 15  6  1  0
  6 16  1  0
 16 17  2  0
 17 14  1  0
  9 10  1  0
 18  6  1  6
 18 19  1  0
  3  5  1  0
  2  3  1  0
  1  2  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 20  1  1  1
 14  7  2  0
  5 23  1  0
 10 11  1  0
  5 24  1  0
 11 12  1  0
  5 25  1  0
M  END
> <activity_id>
12063235

> <molregno>
1422972

> <standard_relation>
=

> <pubmed_id>
22591402

> <chembl_id>
CHEMBL2152296

> <full_mwt>
341.42

> <full_molformula>
C18H23N5O2

> <canonical_smiles>
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1

> <curated_values>
11.2

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -3.0840   -3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -3.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -3.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -2.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -3.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -3.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -5.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -6.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1230   -5.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -5.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -4.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342   -4.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -4.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440   -4.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -4.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -3.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  2  0
 12 18  2  0
 12 13  1  0
  4  5  1  0
  5  6  1  0
  1  2  1  0
  3  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 17 18  1  0
  7  8  1  0
  1  6  1  0
  1  9  1  6
  2  3  1  0
 18  9  1  0
  9 19  1  0
 19 20  2  0
 20 17  1  0
 17 10  2  0
  7 21  2  0
  3  4  1  0
  8 22  1  0
 10 11  1  0
 22 23  3  0
M  END
> <activity_id>
12063228

> <molregno>
1422976

> <standard_relation>
=

> <pubmed_id>
22591402

> <chembl_id>
CHEMBL2152300

> <full_mwt>
308.35

> <full_molformula>
C16H16N6O

> <canonical_smiles>
N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1

> <curated_values>
0.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -3.0840   -3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -3.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -3.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -2.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -3.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -3.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -5.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -6.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082   -5.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -5.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -5.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -4.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6250   -4.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9440   -4.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -4.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -3.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  2  0
 12 18  2  0
 12 13  1  0
  4  5  1  0
  5  6  1  0
  1  2  1  0
  3  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 17 18  1  0
  7  8  1  0
  1  6  1  0
  1  9  1  6
  2  3  1  0
 18  9  1  0
  9 19  1  0
 19 20  2  0
 20 17  1  0
 17 10  2  0
  7 21  2  0
  3  4  1  0
  8 22  1  0
 10 11  1  0
 22 23  3  0
M  END
> <activity_id>
12063228

> <molregno>
1422976

> <standard_relation>
=

> <pubmed_id>
22591402

> <chembl_id>
CHEMBL2152300

> <full_mwt>
308.35

> <full_molformula>
C16H16N6O

> <canonical_smiles>
N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1

> <curated_values>
0.3

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -3.0840   -3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -3.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -3.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -2.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -3.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -3.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -5.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -6.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082   -5.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -5.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  2  0
 12 18  2  0
 12 13  1  0
  4  5  1  0
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  1  2  1  0
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 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 17 18  1  0
  7  8  1  0
  1  6  1  0
  1  9  1  6
  2  3  1  0
 18  9  1  0
  9 19  1  0
 19 20  2  0
 20 17  1  0
 17 10  2  0
  7 21  2  0
  3  4  1  0
  8 22  1  0
 10 11  1  0
 22 23  3  0
M  END
> <activity_id>
13343364

> <molregno>
1422976

> <standard_relation>
=

> <pubmed_id>
23642482

> <chembl_id>
CHEMBL2152300

> <full_mwt>
308.35

> <full_molformula>
C16H16N6O

> <canonical_smiles>
N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1

> <curated_values>
0.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -3.0840   -3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -3.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -3.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  3  7  1  0
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  1  6  1  0
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 18  9  1  0
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 22 23  3  0
M  END
> <activity_id>
13343364

> <molregno>
1422976

> <standard_relation>
=

> <pubmed_id>
23642482

> <chembl_id>
CHEMBL2152300

> <full_mwt>
308.35

> <full_molformula>
C16H16N6O

> <canonical_smiles>
N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1

> <curated_values>
0.3

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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  3  4  2  0
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 13 14  1  0
 14 15  1  0
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 16 12  1  0
 17 18  1  0
  8  3  1  0
  4  5  1  0
 17 10  2  0
 18  9  1  0
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 19 20  2  0
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 21 22  1  0
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M  END
> <activity_id>
12063229

> <molregno>
1422981

> <standard_relation>
=

> <pubmed_id>
22591402

> <chembl_id>
CHEMBL2152305

> <full_mwt>
331.42

> <full_molformula>
C20H21N5

> <canonical_smiles>
c1ccc(CN2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cc1

> <curated_values>
32.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
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 18  9  1  0
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 23  1  1  0
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M  END
> <activity_id>
12063229

> <molregno>
1422981

> <standard_relation>
=

> <pubmed_id>
22591402

> <chembl_id>
CHEMBL2152305

> <full_mwt>
331.42

> <full_molformula>
C20H21N5

> <canonical_smiles>
c1ccc(CN2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cc1

> <curated_values>
32.3

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 14  5  1  0
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M  END
> <activity_id>
12063230

> <molregno>
1423075

> <standard_relation>
=

> <pubmed_id>
22591402

> <chembl_id>
CHEMBL2152398

> <full_mwt>
319.39

> <full_molformula>
C14H17N5O2S

> <canonical_smiles>
CS(=O)(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1

> <curated_values>
1.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    6.4221  -13.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  5  1  0
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M  END
> <activity_id>
12063230

> <molregno>
1423075

> <standard_relation>
=

> <pubmed_id>
22591402

> <chembl_id>
CHEMBL2152398

> <full_mwt>
319.39

> <full_molformula>
C14H17N5O2S

> <canonical_smiles>
CS(=O)(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1

> <curated_values>
1.2

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
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  1 19  1  0
 10 11  1  0
 19 20  1  0
  5  6  1  0
 20 21  1  0
 10  3  2  0
 21 22  3  0
M  END
> <activity_id>
12063231

> <molregno>
1423078

> <standard_relation>
=

> <pubmed_id>
22591402

> <chembl_id>
CHEMBL2152401

> <full_mwt>
294.36

> <full_molformula>
C16H18N6

> <canonical_smiles>
N#CCCN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1

> <curated_values>
8.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 11  2  1  0
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 10  3  2  0
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M  END
> <activity_id>
12063231

> <molregno>
1423078

> <standard_relation>
=

> <pubmed_id>
22591402

> <chembl_id>
CHEMBL2152401

> <full_mwt>
294.36

> <full_molformula>
C16H18N6

> <canonical_smiles>
N#CCCN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1

> <curated_values>
8.2

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 12  8  1  0
 13 14  1  0
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 14  5  1  0
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 16 13  1  0
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 13  6  2  0
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 19  4  1  0
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M  END
> <activity_id>
12063232

> <molregno>
1423086

> <standard_relation>
=

> <pubmed_id>
22591402

> <chembl_id>
CHEMBL2152409

> <full_mwt>
333.42

> <full_molformula>
C15H19N5O2S

> <canonical_smiles>
CC1(n2cnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1

> <curated_values>
2.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 14  5  1  0
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 13  6  2  0
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M  END
> <activity_id>
12063232

> <molregno>
1423086

> <standard_relation>
=

> <pubmed_id>
22591402

> <chembl_id>
CHEMBL2152409

> <full_mwt>
333.42

> <full_molformula>
C15H19N5O2S

> <canonical_smiles>
CC1(n2cnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1

> <curated_values>
2.5

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12063233

> <molregno>
1423091

> <standard_relation>
=

> <pubmed_id>
22591402

> <chembl_id>
CHEMBL2152414

> <full_mwt>
255.32

> <full_molformula>
C14H17N5

> <canonical_smiles>
N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1

> <curated_values>
0.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12063233

> <molregno>
1423091

> <standard_relation>
=

> <pubmed_id>
22591402

> <chembl_id>
CHEMBL2152414

> <full_mwt>
255.32

> <full_molformula>
C14H17N5

> <canonical_smiles>
N[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1

> <curated_values>
0.2

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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  9  5  1  0
  1 19  1  1
 10 11  1  0
 19 20  1  0
  5  6  1  0
 20 21  1  0
 10  3  2  0
 21 22  1  0
 22 23  3  0
M  END
> <activity_id>
12063234

> <molregno>
1423097

> <standard_relation>
=

> <pubmed_id>
22591402

> <chembl_id>
CHEMBL2152420

> <full_mwt>
308.39

> <full_molformula>
C17H20N6

> <canonical_smiles>
N#CCCN[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1

> <curated_values>
1.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 11  2  1  0
  2 12  1  0
 12 13  2  0
 13 10  1  0
 14 15  1  0
  4  6  2  0
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  6  7  1  0
  7  8  1  0
  8  9  2  0
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 16  1  1  0
  1 17  1  0
 17 18  1  0
 14  2  1  6
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 19 20  1  0
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 20 21  1  0
 10  3  2  0
 21 22  1  0
 22 23  3  0
M  END
> <activity_id>
12063234

> <molregno>
1423097

> <standard_relation>
=

> <pubmed_id>
22591402

> <chembl_id>
CHEMBL2152420

> <full_mwt>
308.39

> <full_molformula>
C17H20N6

> <canonical_smiles>
N#CCCN[C@H]1CC[C@H](n2cnc3cnc4[nH]ccc4c32)CC1

> <curated_values>
1.5

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  3  8  1  0
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 18 17  2  0
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 21 20  1  0
 22 21  2  0
 23 22  1  0
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 25 24  1  0
 17 25  1  0
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 27 26  1  6
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 29 28  1  0
 29 30  1  0
 31 30  1  0
 27 31  1  0
M  END
> <activity_id>
12133653

> <molregno>
1423605

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2152922

> <full_mwt>
432.52

> <full_molformula>
C23H32N2O6

> <canonical_smiles>
OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  1  0  0  0  0  0999 V2000
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 28 27  1  0
 29 28  1  0
 29 30  1  0
 31 30  1  0
 27 31  1  0
M  END
> <activity_id>
12133653

> <molregno>
1423605

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2152922

> <full_mwt>
432.52

> <full_molformula>
C23H32N2O6

> <canonical_smiles>
OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1

> <curated_values>
30.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 31  0  0  1  0  0  0  0  0999 V2000
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 10  5  1  0
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 29 20  1  0
M  END
> <activity_id>
12052156

> <molregno>
1423876

> <standard_relation>
=

> <pubmed_id>
22691057

> <chembl_id>
CHEMBL2153191

> <full_mwt>
419.59

> <full_molformula>
C22H33N3O3S

> <canonical_smiles>
CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 31  0  0  1  0  0  0  0  0999 V2000
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   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    7.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412    8.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    8.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 20  1  0
M  END
> <activity_id>
12052156

> <molregno>
1423876

> <standard_relation>
=

> <pubmed_id>
22691057

> <chembl_id>
CHEMBL2153191

> <full_mwt>
419.59

> <full_molformula>
C22H33N3O3S

> <canonical_smiles>
CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1

> <curated_values>
29.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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    1.3816   -3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7977   -4.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5438   -2.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1602    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -1.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9427   -3.5680    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2575   -2.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -2.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -2.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -3.7556    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  2  0
  7  9  1  0
  3  7  1  1
 10 11  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 13 22  1  0
 17 22  1  0
 23 24  1  0
 19 23  1  0
 12 16  1  0
 12 25  1  6
  4 10  1  1
 26 27  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 29 33  1  0
 28 30  1  0
 27 28  1  0
  1 26  1  0
 15 34  1  0
M  END
> <activity_id>
19142590

> <molregno>
1424582

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL2158050

> <full_mwt>
504.65

> <full_molformula>
C25H29FN2O4S2

> <canonical_smiles>
COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1

> <curated_values>
9.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 34  0  0  0  0  0  0  0  0999 V2000
   10.7289  -15.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3556  -15.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5275  -15.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2859  -15.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5085  -14.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0523  -14.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3358  -14.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8061  -14.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0172  -16.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2981  -15.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458  -13.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0197  -17.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148  -18.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4477  -18.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3063  -17.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7194  -18.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1308  -17.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
  3  5  1  0
 14 15  1  0
  4  6  1  0
 15 16  2  0
 16 11  1  0
  5  6  1  0
 15 17  1  0
  7  8  1  0
 17 18  1  0
  3  7  1  0
 17 19  2  0
  1 18  1  1
  2  9  1  0
  8 20  1  6
 21 22  1  0
  6 10  1  0
 10  8  1  0
  8  9  1  0
  1  2  1  0
 11 12  2  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 21  1  0
  1  3  1  0
 14 27  1  0
 28 27  1  0
 29 28  1  0
 27 29  1  0
 12 13  1  0
  2  4  1  0
M  END
> <activity_id>
12073250

> <molregno>
1425022

> <standard_relation>
=

> <pubmed_id>
23013933

> <chembl_id>
CHEMBL2158485

> <full_mwt>
398.51

> <full_molformula>
C22H30N4O3

> <canonical_smiles>
O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CC1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -1.3347   -8.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -7.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -7.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -7.9641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0936   -9.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -9.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -8.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -8.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5029   -5.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -5.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  5  1  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  1  6  2  0
  4 13  1  0
 14 15  1  0
  4  5  2  0
  6  7  1  0
  7  9  2  0
  8  2  2  0
  8  9  1  0
  2  3  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 14  1  0
M  END
> <activity_id>
12068189

> <molregno>
1425684

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159141

> <full_mwt>
255.32

> <full_molformula>
C14H17N5

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1

> <curated_values>
0.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -1.3347   -8.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -7.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0886   -8.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -9.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -9.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -8.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -8.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3220   -5.0466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -5.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -5.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  5  1  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  1  6  2  0
  4 13  1  0
 14 15  1  0
  4  5  2  0
  6  7  1  0
  7  9  2  0
  8  2  2  0
  8  9  1  0
  2  3  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 14  1  0
M  END
> <activity_id>
12068189

> <molregno>
1425684

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159141

> <full_mwt>
255.32

> <full_molformula>
C14H17N5

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1

> <curated_values>
0.4

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -1.3347   -8.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -7.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -7.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -7.9641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -9.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235   -9.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -8.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -9.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -9.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -8.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9246   -5.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
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  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
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  4 13  1  0
 14 15  1  0
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  6  7  1  0
  7  9  2  0
  8  2  2  0
  8  9  1  0
  2  3  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 14  1  0
M  END
> <activity_id>
13330800

> <molregno>
1425684

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2159141

> <full_mwt>
255.32

> <full_molformula>
C14H17N5

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1

> <curated_values>
0.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068188

> <molregno>
1425685

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159142

> <full_mwt>
345.45

> <full_molformula>
C21H23N5

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12068188

> <molregno>
1425685

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159142

> <full_mwt>
345.45

> <full_molformula>
C21H23N5

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1

> <curated_values>
17.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12068187

> <molregno>
1425686

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159143

> <full_mwt>
308.39

> <full_molformula>
C17H20N6

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1

> <curated_values>
5.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12068187

> <molregno>
1425686

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159143

> <full_mwt>
308.39

> <full_molformula>
C17H20N6

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1

> <curated_values>
5.1

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12068186

> <molregno>
1425742

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159198

> <full_mwt>
254.34

> <full_molformula>
C15H18N4

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068186

> <molregno>
1425742

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159198

> <full_mwt>
254.34

> <full_molformula>
C15H18N4

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1

> <curated_values>
20.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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M  END
> <activity_id>
12068185

> <molregno>
1425743

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159199

> <full_mwt>
256.31

> <full_molformula>
C14H16N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCOCC1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068185

> <molregno>
1425743

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159199

> <full_mwt>
256.31

> <full_molformula>
C14H16N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCOCC1

> <curated_values>
14.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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M  END
> <activity_id>
12068184

> <molregno>
1425744

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159200

> <full_mwt>
256.31

> <full_molformula>
C14H16N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1

> <curated_values>
7.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12068184

> <molregno>
1425744

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159200

> <full_mwt>
256.31

> <full_molformula>
C14H16N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1

> <curated_values>
7.8

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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M  END
> <activity_id>
12068183

> <molregno>
1425745

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159201

> <full_mwt>
255.32

> <full_molformula>
C14H17N5

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCNC1

> <curated_values>
0.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12068183

> <molregno>
1425745

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159201

> <full_mwt>
255.32

> <full_molformula>
C14H17N5

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCCNC1

> <curated_values>
0.8

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
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   -1.2679    1.6056    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  2  0
  7  9  1  0
  1  7  1  0
  2  8  1  0
 10 11  1  0
 10 12  2  0
  3 11  1  0
  4 12  1  0
 10 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 17 20  1  6
 16 11  1  1
M  END
> <activity_id>
12068182

> <molregno>
1425746

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159202

> <full_mwt>
273.31

> <full_molformula>
C14H16FN5

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@H]1F

> <curated_values>
5.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0
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 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 17 20  1  6
 16 11  1  1
M  END
> <activity_id>
12068182

> <molregno>
1425746

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159202

> <full_mwt>
273.31

> <full_molformula>
C14H16FN5

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@H]1F

> <curated_values>
5.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
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 14 15  1  0
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 17 18  1  0
 18 19  1  0
 14 19  1  0
 16 20  1  0
 16 21  1  0
 11 17  1  0
M  END
> <activity_id>
12068180

> <molregno>
1425748

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159204

> <full_mwt>
291.3

> <full_molformula>
C14H15F2N5

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1(F)F

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.3654   -1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0619   -1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -2.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -2.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0
 10 11  1  0
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 14 15  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
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 16 20  1  0
 16 21  1  0
 11 17  1  0
M  END
> <activity_id>
12068180

> <molregno>
1425748

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159204

> <full_mwt>
291.3

> <full_molformula>
C14H15F2N5

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1C1CCNCC1(F)F

> <curated_values>
3.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    9.2725    2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  1  4  3  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 16 17  1  0
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 19 20  2  0
 18 20  1  0
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 13 19  1  0
 21 22  1  0
 21 23  2  0
 14 22  1  0
 15 23  1  0
 21 24  1  0
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  6  5  1  1
  3  5  1  0
M  END
> <activity_id>
12068179

> <molregno>
1425749

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159205

> <full_mwt>
322.42

> <full_molformula>
C18H22N6

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCCC#N)CC1

> <curated_values>
0.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    9.2725    2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0
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 12 13  1  0
 13 14  2  0
 14 15  1  0
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 16 17  1  0
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 19 20  2  0
 18 20  1  0
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 13 19  1  0
 21 22  1  0
 21 23  2  0
 14 22  1  0
 15 23  1  0
 21 24  1  0
  9 22  1  6
  6  5  1  1
  3  5  1  0
M  END
> <activity_id>
12068179

> <molregno>
1425749

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159205

> <full_mwt>
322.42

> <full_molformula>
C18H22N6

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCCC#N)CC1

> <curated_values>
0.7

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   16.0442    1.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8441    1.7040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2602    2.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3391   -3.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6499   -2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9116   -3.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1203   -4.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1461   -2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6161   -3.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6766   -1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4971   -1.8319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2777   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2798    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  2  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 15 16  1  0
 11 16  2  0
 18 19  2  0
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 20 21  1  0
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 13 21  1  0
 14 22  1  0
 20 23  1  0
  8 21  1  6
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  3  2  2  0
  2 24  1  0
M  END
> <activity_id>
12068178

> <molregno>
1425750

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159206

> <full_mwt>
347.44

> <full_molformula>
C16H21N5O2S

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NS(C)(=O)=O)CC1

> <curated_values>
0.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   16.0442    1.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8441    1.7040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2602    2.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1905   -0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7561   -1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9315   -1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9758    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3391   -3.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2798    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  2  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 18 19  2  0
 17 19  1  0
 11 17  1  0
 12 18  1  0
 20 21  1  0
 20 22  2  0
 13 21  1  0
 14 22  1  0
 20 23  1  0
  8 21  1  6
  5  4  1  1
  3  2  2  0
  2 24  1  0
M  END
> <activity_id>
12068178

> <molregno>
1425750

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159206

> <full_mwt>
347.44

> <full_molformula>
C16H21N5O2S

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NS(C)(=O)=O)CC1

> <curated_values>
0.3

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0860   -5.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -5.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -5.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5940   -7.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3229   -8.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 18 19  2  0
 17 19  1  0
 11 17  1  0
 12 18  1  0
 20 21  1  0
 20 22  2  0
 13 21  1  0
 14 22  1  0
 20 23  1  0
  8 21  1  6
  5  4  1  1
M  END
> <activity_id>
12068177

> <molregno>
1425751

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159207

> <full_mwt>
311.39

> <full_molformula>
C17H21N5O

> <canonical_smiles>
CC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0860   -5.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -5.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -5.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -6.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -7.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -7.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -8.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2201  -10.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315  -10.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2585   -9.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -8.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 18 19  2  0
 17 19  1  0
 11 17  1  0
 12 18  1  0
 20 21  1  0
 20 22  2  0
 13 21  1  0
 14 22  1  0
 20 23  1  0
  8 21  1  6
  5  4  1  1
M  END
> <activity_id>
12068177

> <molregno>
1425751

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159207

> <full_mwt>
311.39

> <full_molformula>
C17H21N5O

> <canonical_smiles>
CC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1

> <curated_values>
0.5

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.0242   -7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4287   -8.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0120   -9.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  4  5  1  0
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  1  6  1  0
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 11 12  1  0
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 12 18  1  0
 20 21  1  0
 20 22  2  0
 13 21  1  0
 14 22  1  0
 20 23  1  0
  4 21  1  6
 10 24  1  0
M  END
> <activity_id>
12068176

> <molregno>
1425752

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159208

> <full_mwt>
327.39

> <full_molformula>
C17H21N5O2

> <canonical_smiles>
COC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.0242   -7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4287   -8.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9516  -11.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -9.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660   -9.8996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5153   -9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2856   -5.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
  1  8  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 18 19  2  0
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 20 21  1  0
 20 22  2  0
 13 21  1  0
 14 22  1  0
 20 23  1  0
  4 21  1  6
 10 24  1  0
M  END
> <activity_id>
12068176

> <molregno>
1425752

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159208

> <full_mwt>
327.39

> <full_molformula>
C17H21N5O2

> <canonical_smiles>
COC(=O)N[C@H]1CC[C@H](n2c(C)nc3cnc4[nH]ccc4c32)CC1

> <curated_values>
12.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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   13.1063   -9.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  1  6  1  0
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 17 18  1  0
 17 19  2  0
 10 18  1  0
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 17 20  1  0
  4 18  1  6
M  END
> <activity_id>
12068175

> <molregno>
1425753

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159209

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](O)CC1

> <curated_values>
2.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   15.6576   -7.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0542   -8.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6248   -9.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0835   -7.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3364  -11.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3048  -11.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5735  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8777  -11.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 17 18  1  0
 17 19  2  0
 10 18  1  0
 11 19  1  0
 17 20  1  0
  4 18  1  6
M  END
> <activity_id>
12068175

> <molregno>
1425753

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159209

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](O)CC1

> <curated_values>
2.1

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
    7.6602  -14.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4295  -15.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9648  -17.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4  5  1  0
  5  6  1  0
  1  6  1  0
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  9 15  1  0
 17 18  1  0
 17 19  2  0
 10 18  1  0
 11 19  1  0
 17 20  1  0
  3 18  1  6
M  END
> <activity_id>
12068173

> <molregno>
1425754

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159210

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1

> <curated_values>
7.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
    7.6602  -14.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4295  -15.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4831  -14.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966  -18.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648  -17.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318  -17.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  1
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  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 15 16  2  0
 14 16  1  0
  8 14  1  0
  9 15  1  0
 17 18  1  0
 17 19  2  0
 10 18  1  0
 11 19  1  0
 17 20  1  0
  3 18  1  6
M  END
> <activity_id>
12068173

> <molregno>
1425754

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159210

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1

> <curated_values>
7.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   15.2309  -15.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  4  5  1  0
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  1  6  1  0
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 10 11  1  0
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 12 13  1  0
  8 13  2  0
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 17 18  1  0
 17 19  2  0
 10 18  1  0
 11 19  1  0
 17 20  1  0
  3 18  1  1
M  END
> <activity_id>
12068172

> <molregno>
1425755

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159211

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCC[C@@H](O)C1

> <curated_values>
4.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   15.2309  -15.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
12068172

> <molregno>
1425755

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159211

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CCC[C@@H](O)C1

> <curated_values>
4.9

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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M  END
> <activity_id>
12068174

> <molregno>
1425756

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159212

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)CC1

> <curated_values>
4.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068174

> <molregno>
1425756

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159212

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)CC1

> <curated_values>
4.8

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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M  END
> <activity_id>
12068171

> <molregno>
1425757

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159213

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCC[C@H]1O

> <curated_values>
7.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
12068171

> <molregno>
1425757

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159213

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCC[C@H]1O

> <curated_values>
7.7

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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M  END
> <activity_id>
12068170

> <molregno>
1425758

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159214

> <full_mwt>
256.31

> <full_molformula>
C14H16N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CC[C@@H](O)C1

> <curated_values>
3.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
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> <activity_id>
12068170

> <molregno>
1425758

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159214

> <full_mwt>
256.31

> <full_molformula>
C14H16N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CC[C@@H](O)C1

> <curated_values>
3.6

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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   14.6295  -22.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2942  -21.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7448  -22.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2660  -25.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5671  -24.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8471  -25.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8366  -25.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5460  -26.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0476  -26.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0642  -24.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5413  -25.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5894  -23.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4050  -23.9054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2396  -24.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1867  -23.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
 14 15  2  0
 13 15  1  0
  7 13  1  0
  8 14  1  0
 16 17  1  0
 16 18  2  0
  9 17  1  0
 10 18  1  0
 16 19  1  0
  3 17  1  1
M  END
> <activity_id>
12068169

> <molregno>
1425759

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159215

> <full_mwt>
256.31

> <full_molformula>
C14H16N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)C1

> <curated_values>
5.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
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   15.7139  -23.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2396  -24.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1867  -23.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
 14 15  2  0
 13 15  1  0
  7 13  1  0
  8 14  1  0
 16 17  1  0
 16 18  2  0
  9 17  1  0
 10 18  1  0
 16 19  1  0
  3 17  1  1
M  END
> <activity_id>
12068169

> <molregno>
1425759

> <standard_relation>
=

> <pubmed_id>
22698084

> <chembl_id>
CHEMBL2159215

> <full_mwt>
256.31

> <full_molformula>
C14H16N4O

> <canonical_smiles>
Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)C1

> <curated_values>
5.5

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    2.5952    1.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4762   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
  7  9  1  0
  1  7  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 11 15  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 15 19  2  0
 14 16  2  0
 10 16  1  0
 20 21  1  0
 20 22  2  0
 23 24  1  0
 23 25  2  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 25 28  1  0
 27 29  1  0
 21 23  1  0
 18 20  1  0
 12 30  1  0
  4 10  1  0
  9 31  1  0
  9 32  1  0
M  END
> <activity_id>
12082389

> <molregno>
1429054

> <standard_relation>
=

> <pubmed_id>
22196621

> <chembl_id>
CHEMBL2165615

> <full_mwt>
432.44

> <full_molformula>
C22H20N6O4

> <canonical_smiles>
Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1

> <curated_values>
20.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   20.4289  -26.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1454  -26.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1425  -25.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4271  -25.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7141  -26.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7108  -25.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9258  -25.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4439  -26.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9312  -26.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6189  -26.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8554  -25.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5715  -25.6035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8523  -24.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2781  -24.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4287  -27.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1430  -28.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7116  -29.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9959  -28.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
M  END
> <activity_id>
12082388

> <molregno>
1429055

> <standard_relation>
=

> <pubmed_id>
22196621

> <chembl_id>
CHEMBL2165616

> <full_mwt>
432.44

> <full_molformula>
C22H20N6O4

> <canonical_smiles>
Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)c3cc(C)oc3c2)cn1

> <curated_values>
22.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   11.6118  -22.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0430  -21.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2361  -22.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246  -22.2371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2304  -23.4796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4967  -23.0321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4604  -20.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5276  -20.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7571  -20.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0023  -20.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4109  -20.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4187  -19.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 11 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  1  0
 26 28  2  0
 23 26  1  0
M  END
> <activity_id>
12082390

> <molregno>
1429057

> <standard_relation>
=

> <pubmed_id>
22196621

> <chembl_id>
CHEMBL2165618

> <full_mwt>
397.36

> <full_molformula>
C17H18F3N5O3

> <canonical_smiles>
O=C(O)c1cnc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)cn1

> <curated_values>
1.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.2745   -5.3720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482   -4.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -4.1072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6162   -4.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6032   -1.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6631   -2.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  1  1
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 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 11 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
M  END
> <activity_id>
12082400

> <molregno>
1429058

> <standard_relation>
=

> <pubmed_id>
22196621

> <chembl_id>
CHEMBL2165619

> <full_mwt>
366.39

> <full_molformula>
C18H21F3N4O

> <canonical_smiles>
Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1

> <curated_values>
17.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  1  0  0  0  0  0999 V2000
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   11.1050   -3.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8209   -4.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5494   -2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8335   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9186   -2.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461   -2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  4  1  0
  3  1  1  0
  3  2  2  0
  7  3  1  0
  9  4  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 28 12  1  0
 13 19  1  1
 14 10  1  0
 14 11  2  0
 13 12  1  0
 14 13  1  0
 20 16  1  0
 19 15  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 23 20  1  0
 22 20  1  0
 21 20  1  0
 28 24  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
M  END
> <activity_id>
12082399

> <molregno>
1429059

> <standard_relation>
=

> <pubmed_id>
22196621

> <chembl_id>
CHEMBL2165620

> <full_mwt>
396.37

> <full_molformula>
C18H19F3N4O3

> <canonical_smiles>
O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   15.9656   -5.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9599   -6.2134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2262   -5.7659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1899   -3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7297   -1.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4945   -0.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 11 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  1  0
 26 28  2  0
 24 26  1  0
M  END
> <activity_id>
12082398

> <molregno>
1429060

> <standard_relation>
=

> <pubmed_id>
22196621

> <chembl_id>
CHEMBL2165621

> <full_mwt>
396.37

> <full_molformula>
C18H19F3N4O3

> <canonical_smiles>
O=C(O)c1cccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)n1

> <curated_values>
0.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.4745  -11.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3593  -12.0116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8630   -9.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2793   -8.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1038   -8.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8702   -7.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 11 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
M  END
> <activity_id>
12082396

> <molregno>
1429062

> <standard_relation>
=

> <pubmed_id>
22196621

> <chembl_id>
CHEMBL2165623

> <full_mwt>
410.4

> <full_molformula>
C19H21F3N4O3

> <canonical_smiles>
O=C(O)Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1

> <curated_values>
0.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   23.9753   -7.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3059   -9.2406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781   -9.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2164  -10.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4990  -10.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7874  -10.0001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7596  -10.7950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3154   -7.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1959   -8.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0201   -8.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4383   -7.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0262   -7.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2034   -7.1162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6719   -8.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
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  6 13  1  0
 13 14  1  0
 13 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 14 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26  2  1  0
  2 29  1  0
M  END
> <activity_id>
12082395

> <molregno>
1429063

> <standard_relation>
=

> <pubmed_id>
22196621

> <chembl_id>
CHEMBL2165624

> <full_mwt>
432.42

> <full_molformula>
C17H19F3N4O4S

> <canonical_smiles>
O=C(Nc1ccc(S(=O)(=O)O)cn1)[C@H](CC1CCCC1)n1cnc(C(F)(F)F)c1

> <curated_values>
0.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.5126  -13.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2292  -14.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287  -17.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024  -16.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599  -16.2032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7530  -17.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414  -16.9627    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9773  -15.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022  -15.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693  -14.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8699  -14.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133  -13.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387  -12.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785  -13.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2099  -16.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0446  -14.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6922  -14.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802  -14.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573  -14.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9259  -15.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 14 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26  2  1  0
  2 29  1  0
M  END
> <activity_id>
12082394

> <molregno>
1429064

> <standard_relation>
=

> <pubmed_id>
22196621

> <chembl_id>
CHEMBL2165625

> <full_mwt>
432.34

> <full_molformula>
C17H20F3N4O4P

> <canonical_smiles>
O=C(Nc1ccc(P(=O)(O)O)cn1)[C@H](CC1CCCC1)n1cnc(C(F)(F)F)c1

> <curated_values>
1.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.1611   -6.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9511   -9.2585    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9297   -7.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6585   -9.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6583   -6.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3759   -9.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9232  -10.0494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6956   -7.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997   -9.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1551   -7.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3424   -6.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8719   -7.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6538   -7.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0302   -9.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4666   -7.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6335   -8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0991   -8.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7632   -6.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8792   -6.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3350   -7.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5692   -7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1088   -7.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759   -5.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3905   -7.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8746   -7.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528  -10.4970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   -8.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3319   -5.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
 17 11  1  0
 29 27  1  0
  5 21  1  0
  3 22  2  0
  1 12  2  0
 26 14  2  0
 10 23  2  0
 27 17  1  1
 11 20  1  0
  9 29  1  0
 30 25  1  0
  4  2  1  0
  4  7  1  0
 13 30  1  0
 20 13  1  0
 24  3  1  0
 23 26  1  0
 25 11  1  0
 12  3  1  0
  4 28  1  0
 18  6  2  0
 23  1  1  0
 14 15  1  0
  8 19  2  0
  8 24  1  0
 21 26  1  0
 16  9  2  0
 27  8  1  0
 22 10  1  0
 29 18  1  0
  6 16  1  0
 15  5  2  0
M  END
> <activity_id>
12082393

> <molregno>
1429065

> <standard_relation>
=

> <pubmed_id>
22196621

> <chembl_id>
CHEMBL2165626

> <full_mwt>
420.4

> <full_molformula>
C18H19F3N8O

> <canonical_smiles>
O=C(Nc1ccc(-c2nnn[nH]2)cn1)[C@H](CC1CCCC1)n1cnc(C(F)(F)F)c1

> <curated_values>
0.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   19.1366  -16.6843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8104  -16.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679  -15.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7610  -16.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0494  -16.1789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7552  -17.4213    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0216  -16.9738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9852  -14.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8102  -14.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5773  -13.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0523  -13.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8779  -13.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1212  -12.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4466  -12.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7865  -12.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2178  -15.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2275  -14.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0525  -14.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4577  -14.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2820  -14.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7002  -14.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2881  -13.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4652  -13.2950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5250  -14.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9337  -14.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7587  -14.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5173  -15.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1697  -15.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1775  -14.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 11 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 28 31  2  0
M  END
> <activity_id>
12082392

> <molregno>
1429066

> <standard_relation>
=

> <pubmed_id>
22196621

> <chembl_id>
CHEMBL2165627

> <full_mwt>
439.39

> <full_molformula>
C19H20F3N5O4

> <canonical_smiles>
O=C(O)C(=O)Nc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1

> <curated_values>
0.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   19.1366  -16.6843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8104  -16.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679  -15.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7401  -15.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4783  -16.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7610  -16.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0494  -16.1789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7552  -17.4213    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0216  -16.9738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9852  -14.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8102  -14.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5773  -13.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0523  -13.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8779  -13.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1212  -12.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7865  -12.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2178  -15.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2275  -14.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0525  -14.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4577  -14.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2820  -14.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7002  -14.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2881  -13.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4652  -13.2950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5250  -14.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9337  -14.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7587  -14.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5173  -15.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1697  -15.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1775  -14.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 11 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 28 31  2  0
M  END
> <activity_id>
19142611

> <molregno>
1429066

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL2165627

> <full_mwt>
439.39

> <full_molformula>
C19H20F3N5O4

> <canonical_smiles>
O=C(O)C(=O)Nc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1

> <curated_values>
0.59

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 41 45  0  0  0  0  0  0  0  0999 V2000
   21.5475   -6.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3730   -6.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3730   -5.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5475   -5.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2659   -6.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9794   -5.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6889   -6.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4023   -5.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5497   -4.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8330   -4.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2640   -4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2677   -6.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9776   -4.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5440   -6.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5531   -7.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8389   -6.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1248   -7.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1261   -8.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8475   -8.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5587   -8.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121   -8.5878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8266   -7.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1175   -6.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4082   -7.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4068   -8.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1205   -8.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8269   -8.1492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6913   -8.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6914   -9.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9800   -9.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4070   -9.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6847  -10.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8355   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1195   -3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4043   -3.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4097   -4.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1261   -4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1173   -2.3995    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  6
  7 14  1  6
 15  9  1  1
 15 26  1  0
 15 17  1  0
 25 16  1  0
 16  1  1  0
  1 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 11 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 11  1  0
 37 41  1  0
M  END
> <activity_id>
12115765

> <molregno>
1430795

> <standard_relation>
=

> <pubmed_id>
22506484

> <chembl_id>
CHEMBL2171303

> <full_mwt>
564.68

> <full_molformula>
C32H38F2N4O3

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cncc(F)c1)CC1(CCC1)O2

> <curated_values>
31.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 40 44  0  0  0  0  0  0  0  0999 V2000
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   10.8028   -5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8028   -4.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9773   -4.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822   -4.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958   -5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093   -4.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186   -5.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8322   -4.7541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -3.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6938   -3.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4099   -8.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2654   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -3.5343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  6
  7 14  1  6
 15  9  1  1
 15 26  1  0
 15 17  1  0
 25 16  1  0
 16  1  1  0
  1 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 11 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 11  1  0
M  END
> <activity_id>
12115766

> <molregno>
1430796

> <standard_relation>
=

> <pubmed_id>
22506484

> <chembl_id>
CHEMBL2171304

> <full_mwt>
546.69

> <full_molformula>
C32H39FN4O3

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1)CC1(CCC1)O2

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   22.9618  -24.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9618  -24.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1363  -24.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1412  -24.5170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8547  -24.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5683  -24.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2776  -24.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9911  -24.5088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386  -23.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4218  -23.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8527  -23.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9955  -26.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7150  -23.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7218  -24.5191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  6
  7 14  1  6
 15  9  1  1
 15 26  1  0
 15 17  1  0
 25 16  1  0
 16  1  1  0
  1 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 25 26  2  0
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 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 11 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 11  1  0
 40 41  1  0
M  END
> <activity_id>
12115767

> <molregno>
1430797

> <standard_relation>
=

> <pubmed_id>
22506484

> <chembl_id>
CHEMBL2171305

> <full_mwt>
564.68

> <full_molformula>
C32H38F2N4O3

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1F)CC1(CCC1)O2

> <curated_values>
38.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  6  7  1  0
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 15 26  1  0
 15 17  1  0
 25 16  1  0
 16  1  1  0
  1 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 11 36  1  0
 11 37  1  6
 37 38  1  0
M  END
> <activity_id>
12115768

> <molregno>
1430798

> <standard_relation>
=

> <pubmed_id>
22506484

> <chembl_id>
CHEMBL2171306

> <full_mwt>
527.68

> <full_molformula>
C30H42FN3O4

> <canonical_smiles>
CO[C@H](C)C(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
37.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   22.2111  -14.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362  -14.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362  -13.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2111  -13.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2185  -13.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9312  -14.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6437  -13.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3563  -14.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0688  -13.8556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2159  -13.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001  -12.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9291  -12.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9330  -15.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6419  -13.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7839  -14.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2076  -15.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0812  -16.7523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4911  -15.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7831  -15.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0747  -15.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0733  -16.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7861  -16.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4914  -16.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3587  -16.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3588  -17.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6443  -17.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0734  -17.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3521  -18.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4974  -11.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7816  -11.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  2  0
  6 13  1  6
  7 14  1  6
 15  9  1  1
 15 26  1  0
 15 17  1  0
 25 16  1  0
 16  1  1  0
  1 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 11 36  1  0
 36 37  1  0
M  END
> <activity_id>
12115769

> <molregno>
1430799

> <standard_relation>
=

> <pubmed_id>
22506484

> <chembl_id>
CHEMBL2171307

> <full_mwt>
513.65

> <full_molformula>
C29H40FN3O4

> <canonical_smiles>
COCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
33.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 44  0  0  0  0  0  0  0  0999 V2000
   11.4234  -12.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6263  -12.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6251  -13.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8417  -13.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6548  -12.6220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3721  -12.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3692  -11.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6530  -10.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0901  -12.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0845  -13.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8696  -13.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8735  -12.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3541  -13.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1732  -12.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5126  -12.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0270  -11.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2095  -11.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3716  -13.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6529  -10.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3688   -9.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3683   -8.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6536   -8.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9377   -8.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9365   -9.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9391  -12.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9404  -11.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1515  -11.1211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6626  -11.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1495  -12.4639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8366  -11.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8931  -13.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3811  -14.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4298  -14.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6029  -14.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1903  -14.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6002  -15.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4272  -15.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8442  -14.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  4  1  0
 25  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 26  1  0
 10 11  2  0
  9 10  1  0
 11 13  1  0
 12  9  1  0
  6  9  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  8 19  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 28 30  1  0
 30  1  1  0
 29 31  1  0
 18 32  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  4 33  1  0
M  END
> <activity_id>
12105502

> <molregno>
1431441

> <standard_relation>
=

> <pubmed_id>
22877085

> <chembl_id>
CHEMBL2171942

> <full_mwt>
516.65

> <full_molformula>
C28H36N8O2

> <canonical_smiles>
CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC(C4CCOCC4)C3)n(C)c2n1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   13.8427   -6.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6581   -6.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0650   -5.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6576   -4.5971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8391   -4.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4359   -5.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8823   -5.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1387   -4.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3598   -4.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1398   -5.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3641   -5.9570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1921   -6.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7949   -7.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5723   -7.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7406   -6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4278   -3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342   -6.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0938   -3.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7412   -3.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5271   -3.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9896   -2.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4894   -2.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7195   -2.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7 11  1  0
 10  8  2  0
  8  9  1  0
  9  7  2  0
  3  7  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  5 16  1  0
  1 17  1  0
  9 18  1  0
 18 19  1  0
 20 21  1  0
 19 20  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
M  END
> <activity_id>
12108924

> <molregno>
1432143

> <standard_relation>
=

> <pubmed_id>
22765895

> <chembl_id>
CHEMBL2172637

> <full_mwt>
307.32

> <full_molformula>
C14H13N9

> <canonical_smiles>
Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccccn23)n1

> <curated_values>
13.8

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6249   -3.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -2.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -2.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -4.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -5.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -3.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101   -3.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   -3.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423   -4.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4592   -4.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649   -4.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -3.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -2.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217   -3.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -2.1377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271   -3.7788    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10  1  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
 15 19  1  0
 19 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  6 21  1  0
 22 27  1  0
 25 28  1  0
M  END
> <activity_id>
12143745

> <molregno>
1438093

> <standard_relation>
=

> <pubmed_id>
22928914

> <chembl_id>
CHEMBL2177310

> <full_mwt>
396.85

> <full_molformula>
C22H18ClFN2O2

> <canonical_smiles>
COc1ccc(C2(c3cccc(-c4cc(Cl)ccc4F)c3)COC(N)=N2)cc1

> <curated_values>
4.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   11.7968   -3.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4412   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1687   -1.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3559   -1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1289   -2.6786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6769   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6758   -4.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3838   -4.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0935   -4.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0907   -3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820   -3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5061   -3.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5058   -4.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2142   -4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9214   -4.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9156   -3.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2067   -3.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8558   -1.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6312   -4.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3368   -4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9671   -3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682   -2.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2612   -1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5527   -2.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2630   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   -3.5560    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10  1  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
 15 19  1  0
 19 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  6 21  1  0
 25 27  1  0
M  END
> <activity_id>
12143755

> <molregno>
1438094

> <standard_relation>
=

> <pubmed_id>
22928914

> <chembl_id>
CHEMBL2177311

> <full_mwt>
378.86

> <full_molformula>
C22H19ClN2O2

> <canonical_smiles>
COc1ccc(C2(c3cccc(-c4cccc(Cl)c4)c3)COC(N)=N2)cc1

> <curated_values>
3.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   19.5890   -3.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2334   -2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9609   -1.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1481   -1.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9211   -2.5589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4691   -3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4680   -4.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1760   -4.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8857   -4.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8829   -3.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1743   -3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2983   -3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2980   -4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0064   -4.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7136   -4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7079   -3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6480   -1.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4234   -4.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1290   -4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7593   -3.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7604   -2.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0535   -1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3449   -2.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3477   -3.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0552   -3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10  1  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
 15 19  1  0
 19 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  6 21  1  0
M  END
> <activity_id>
12143681

> <molregno>
1438095

> <standard_relation>
=

> <pubmed_id>
22928914

> <chembl_id>
CHEMBL2177312

> <full_mwt>
345.4

> <full_molformula>
C21H19N3O2

> <canonical_smiles>
COc1ccc(C2(c3cccc(-c4cccnc4)c3)COC(N)=N2)cc1

> <curated_values>
36.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   28.1613   -2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8056   -2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5331   -1.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7204   -1.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4934   -2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0414   -3.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0403   -4.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7483   -4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4580   -4.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4551   -3.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7465   -2.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8705   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8703   -4.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5787   -4.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2858   -4.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.5711   -2.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.9956   -4.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7012   -4.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3315   -2.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3327   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6257   -1.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9171   -2.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9199   -2.8723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6275   -3.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10  1  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
 15 19  1  0
 19 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  6 21  1  0
M  END
> <activity_id>
12143676

> <molregno>
1438096

> <standard_relation>
=

> <pubmed_id>
22928914

> <chembl_id>
CHEMBL2177313

> <full_mwt>
346.39

> <full_molformula>
C20H18N4O2

> <canonical_smiles>
COc1ccc(C2(c3cccc(-c4cncnc4)c3)COC(N)=N2)cc1

> <curated_values>
40.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.1379   -8.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -8.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -7.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -7.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -8.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -8.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169   -9.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249  -10.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -8.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -8.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -8.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553  -10.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9722  -10.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6778   -9.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -8.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -7.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030   -7.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -7.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -8.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -8.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -7.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10  1  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
 15 19  1  0
 19 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  6 21  1  0
 24 27  1  0
M  END
> <activity_id>
12143684

> <molregno>
1438097

> <standard_relation>
=

> <pubmed_id>
22928914

> <chembl_id>
CHEMBL2177314

> <full_mwt>
363.39

> <full_molformula>
C21H18FN3O2

> <canonical_smiles>
COc1ccc(C2(c3cccc(-c4ccc(F)nc4)c3)COC(N)=N2)cc1

> <curated_values>
32.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   11.7473   -8.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3916   -7.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1192   -7.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3064   -7.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0794   -7.8748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6274   -8.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6263   -9.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3343   -9.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440   -9.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0411   -8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325   -8.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4565   -8.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4563   -9.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1647   -9.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8718   -9.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8661   -8.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1571   -8.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8063   -6.4480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816   -9.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2872   -9.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5060   -8.3409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2135   -8.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159   -9.5627    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10  1  1  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  4 18  1  0
 15 19  1  0
 19 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  6 21  1  0
 26 27  1  0
M  END
> <activity_id>
12143701

> <molregno>
1438098

> <standard_relation>
=

> <pubmed_id>
22928914

> <chembl_id>
CHEMBL2177315

> <full_mwt>
363.39

> <full_molformula>
C21H18FN3O2

> <canonical_smiles>
COc1ccc(C2(c3cccc(-c4cccnc4F)c3)COC(N)=N2)cc1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.4691  -10.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5661  -10.6798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8880  -11.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7568   -9.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7285  -11.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3905   -9.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6631   -9.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1409  -10.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8897  -10.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4379  -11.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3124  -11.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3081  -10.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5684  -11.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8632  -11.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4306  -10.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3456   -9.8296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2799  -11.9074    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6010  -11.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5758   -9.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610  -10.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1455  -11.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7289  -10.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0701   -8.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665   -9.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5984  -10.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1777   -9.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729  -11.5252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0181  -10.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1761  -10.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 18  1  0
  6 19  1  0
  7  6  1  0
 21  8  1  0
 29 26  2  0
 12 28  1  0
  1 27  1  0
 11 12  1  0
 14 13  1  0
  1 29  1  0
 10 21  2  0
  4 20  1  0
 12 25  2  0
 26 24  1  0
 16 28  1  0
 15 22  1  0
  5 10  1  0
 13  2  1  0
 24  4  2  0
  8 15  2  0
 18 11  2  0
 19 23  1  0
 20  1  2  0
 28  7  1  0
  9 29  1  0
 22  5  2  0
 28 22  1  6
 25  9  1  0
 13 17  1  0
  9  3  2  0
 19 16  2  0
 21 14  1  0
M  END
> <activity_id>
12143710

> <molregno>
1438099

> <standard_relation>
=

> <pubmed_id>
22928914

> <chembl_id>
CHEMBL2177316

> <full_mwt>
399.37

> <full_molformula>
C21H16F3N3O2

> <canonical_smiles>
NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)CO1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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   20.3405  -23.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0019  -22.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7345  -22.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9104  -22.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1986  -23.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1974  -24.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9125  -25.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9106  -23.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6262  -23.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6251  -24.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3382  -25.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0582  -23.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0564  -24.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7689  -25.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4837  -24.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7682  -23.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1947  -23.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4150  -21.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0577  -22.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606  -23.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7750  -23.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7734  -21.3752    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  2  1  0
 11 12  1  0
 12 14  1  0
 13  2  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  6 22  1  0
 24 28  1  0
M  END
> <activity_id>
12143735

> <molregno>
1438109

> <standard_relation>
=

> <pubmed_id>
22928914

> <chembl_id>
CHEMBL2177325

> <full_mwt>
392.84

> <full_molformula>
C22H17ClN2O3

> <canonical_smiles>
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(Cl)c3)ccc1O2

> <curated_values>
5.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    0.5776   -2.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6462   -1.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -4.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -4.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -3.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3191   -1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -1.5829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435   -3.2396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  2  1  0
 11 12  1  0
 12 14  1  0
 13  2  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  6 22  1  0
 23 28  1  0
 26 29  1  0
M  END
> <activity_id>
12143732

> <molregno>
1438115

> <standard_relation>
=

> <pubmed_id>
22928914

> <chembl_id>
CHEMBL2177331

> <full_mwt>
410.83

> <full_molformula>
C22H16ClFN2O3

> <canonical_smiles>
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cc(Cl)ccc3F)ccc1O2

> <curated_values>
5.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.5077  -12.7340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826  -13.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440  -12.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767  -11.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6171  -13.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  2  1  0
 11 12  1  0
 12 14  1  0
 13  2  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  6 22  1  0
M  END
> <activity_id>
12143697

> <molregno>
1438123

> <standard_relation>
=

> <pubmed_id>
22928914

> <chembl_id>
CHEMBL2177339

> <full_mwt>
360.37

> <full_molformula>
C20H16N4O3

> <canonical_smiles>
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  1
  3  4  1  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
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 10  9  2  0
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 13  2  1  0
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 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  6 22  1  0
M  END
> <activity_id>
12143690

> <molregno>
1438124

> <standard_relation>
=

> <pubmed_id>
22928914

> <chembl_id>
CHEMBL2177340

> <full_mwt>
360.37

> <full_molformula>
C20H16N4O3

> <canonical_smiles>
COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   -0.4002  -17.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3181  -18.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871  -19.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0960  -19.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  3  4  1  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  2  1  0
 11 12  1  0
 12 14  1  0
 13  2  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  6 22  1  0
 20 28  1  0
 28 29  1  0
M  END
> <activity_id>
12143691

> <molregno>
1438126

> <standard_relation>
=

> <pubmed_id>
22928914

> <chembl_id>
CHEMBL2177342

> <full_mwt>
388.43

> <full_molformula>
C22H20N4O3

> <canonical_smiles>
CCCOc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   13.9156  -17.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5839  -18.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2389  -17.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9742  -16.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1580  -16.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4628  -18.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617  -19.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1697  -19.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679  -18.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8765  -18.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8754  -19.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816  -19.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2930  -19.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9986  -19.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7063  -19.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7040  -18.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9978  -18.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4104  -18.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1194  -18.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674  -16.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7571  -18.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7582  -17.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0512  -16.8798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3427  -17.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3455  -18.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0530  -18.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1220  -19.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8310  -19.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4155  -19.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  3  4  1  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  2  1  0
 11 12  1  0
 12 14  1  0
 13  2  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  6 22  1  0
 20 28  1  0
 28 29  1  0
 28 30  1  0
M  END
> <activity_id>
12143694

> <molregno>
1438127

> <standard_relation>
=

> <pubmed_id>
22928914

> <chembl_id>
CHEMBL2177343

> <full_mwt>
402.45

> <full_molformula>
C23H22N4O3

> <canonical_smiles>
CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <curated_values>
9.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   20.0498  -16.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0540  -16.8748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7663  -16.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6455  -18.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3121  -17.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2285  -16.8787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9764  -17.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9331  -18.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9331  -19.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6451  -19.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3572  -19.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3572  -18.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1345  -17.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5454  -18.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3697  -18.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5450  -16.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7788  -16.2320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0710  -19.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6451  -20.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9307  -21.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2175  -20.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5031  -21.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2226  -22.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9336  -21.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7409  -16.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7892  -22.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7893  -20.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7897  -19.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0754  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5044  -19.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  6 28  1  0
 25 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <activity_id>
12137676

> <molregno>
1438255

> <standard_relation>
=

> <pubmed_id>
22984865

> <chembl_id>
CHEMBL2177470

> <full_mwt>
477.6

> <full_molformula>
C24H32FN3O4S

> <canonical_smiles>
CC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O

> <curated_values>
17.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   20.0498  -16.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0540  -16.8748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7663  -16.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6455  -18.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3121  -17.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2285  -16.8787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9764  -17.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9331  -18.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9331  -19.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6451  -19.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3572  -19.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3572  -18.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5450  -16.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7788  -16.2320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0710  -19.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6451  -20.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9307  -21.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2175  -20.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7409  -16.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0754  -19.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5044  -19.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  6 28  1  0
 25 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <activity_id>
12137676

> <molregno>
1438255

> <standard_relation>
=

> <pubmed_id>
22984865

> <chembl_id>
CHEMBL2177470

> <full_mwt>
477.6

> <full_molformula>
C24H32FN3O4S

> <canonical_smiles>
CC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O

> <curated_values>
17.6

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.3082  -19.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124  -20.2413    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248  -19.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040  -21.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
12137677

> <molregno>
1438258

> <standard_relation>
=

> <pubmed_id>
22984865

> <chembl_id>
CHEMBL2177473

> <full_mwt>
461.6

> <full_molformula>
C24H32FN3O3S

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1

> <curated_values>
7.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 27 22  1  0
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 28 29  1  0
 29 30  1  0
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M  END
> <activity_id>
12137677

> <molregno>
1438258

> <standard_relation>
=

> <pubmed_id>
22984865

> <chembl_id>
CHEMBL2177473

> <full_mwt>
461.6

> <full_molformula>
C24H32FN3O3S

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1

> <curated_values>
7.5

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
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M  END
> <activity_id>
12137702

> <molregno>
1438258

> <standard_relation>
=

> <pubmed_id>
22984865

> <chembl_id>
CHEMBL2177473

> <full_mwt>
461.6

> <full_molformula>
C24H32FN3O3S

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1

> <curated_values>
7.48

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12137701

> <molregno>
1438259

> <standard_relation>
=

> <pubmed_id>
22984865

> <chembl_id>
CHEMBL2177474

> <full_mwt>
475.63

> <full_molformula>
C25H34FN3O3S

> <canonical_smiles>
CCN1C[C@]2(CCN(Cc3cccc(OC(C)C)c3)[C@@H](C)C2)N(c2cccc(F)c2)S1(=O)=O

> <curated_values>
17.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   22.9259  -20.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1031  -20.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3368  -19.5359    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6290  -23.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2033  -23.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4887  -24.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756  -23.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0617  -24.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0613  -25.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7807  -25.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4918  -25.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3474  -23.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3478  -23.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6336  -22.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0625  -22.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2996  -19.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4795  -19.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6325  -18.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  6 32  1  0
 32 33  1  0
 32 34  1  0
M  END
> <activity_id>
12137700

> <molregno>
1438260

> <standard_relation>
=

> <pubmed_id>
22984865

> <chembl_id>
CHEMBL2177475

> <full_mwt>
489.66

> <full_molformula>
C26H36FN3O3S

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C(C)C)S(=O)(=O)N3c2cccc(F)c2)c1

> <curated_values>
7.96

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.2167  -27.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208  -28.5622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331  -28.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124  -29.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790  -29.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954  -28.5660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432  -29.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000  -30.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000  -31.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119  -31.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240  -31.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240  -30.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013  -29.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123  -30.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365  -30.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6704  -32.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700  -33.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894  -33.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004  -33.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561  -32.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565  -31.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423  -31.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712  -31.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803  -27.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931  -27.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787  -26.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529  -26.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431  -27.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598  -27.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <activity_id>
12137699

> <molregno>
1438261

> <standard_relation>
=

> <pubmed_id>
22984865

> <chembl_id>
CHEMBL2177476

> <full_mwt>
524.66

> <full_molformula>
C28H33FN4O3S

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2ccncc2)S(=O)(=O)N3c2cccc(F)c2)c1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   13.1332  -28.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1374  -28.9538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8497  -28.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7289  -30.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955  -29.7378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119  -28.9577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0598  -29.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0165  -30.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0165  -31.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7285  -31.8788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4406  -31.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4406  -30.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2179  -29.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289  -30.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4531  -30.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8673  -29.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4513  -29.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6284  -29.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8622  -28.3110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1544  -31.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7285  -32.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0141  -33.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009  -32.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870  -33.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5865  -33.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3060  -34.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0170  -33.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8727  -32.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8731  -31.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1588  -31.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5878  -31.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8969  -28.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3097  -27.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8953  -26.8169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694  -26.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6597  -27.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0764  -28.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <activity_id>
12137698

> <molregno>
1438262

> <standard_relation>
=

> <pubmed_id>
22984865

> <chembl_id>
CHEMBL2177477

> <full_mwt>
524.66

> <full_molformula>
C28H33FN4O3S

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2cccnc2)S(=O)(=O)N3c2cccc(F)c2)c1

> <curated_values>
2.24

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   20.7706  -27.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7748  -28.5913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4872  -28.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3664  -29.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0331  -29.3752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9494  -28.5952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6972  -29.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6539  -30.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6539  -31.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3660  -31.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0780  -31.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0780  -30.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8553  -29.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2663  -30.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0905  -30.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5047  -29.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0887  -28.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2658  -28.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4996  -27.9484    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7918  -31.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3660  -32.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6515  -32.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9384  -32.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2244  -32.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2239  -33.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9434  -33.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6544  -33.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5102  -32.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5106  -31.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7963  -31.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2252  -31.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5343  -27.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9471  -27.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5327  -26.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7068  -26.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2971  -27.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7138  -27.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <activity_id>
12137697

> <molregno>
1438263

> <standard_relation>
=

> <pubmed_id>
22984865

> <chembl_id>
CHEMBL2177478

> <full_mwt>
525.65

> <full_molformula>
C27H32FN5O3S

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2ncccn2)S(=O)(=O)N3c2cccc(F)c2)c1

> <curated_values>
3.37

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
    4.9749   -1.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790   -2.7333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -2.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -4.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373   -3.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -2.7370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -3.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -4.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -5.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -5.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0595   -3.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6660   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8448   -2.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  6 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 32  2  0
M  END
> <activity_id>
12137696

> <molregno>
1438264

> <standard_relation>
=

> <pubmed_id>
22984865

> <chembl_id>
CHEMBL2177479

> <full_mwt>
530.69

> <full_molformula>
C26H31FN4O3S2

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2nccs2)S(=O)(=O)N3c2cccc(F)c2)c1

> <curated_values>
0.53

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   11.9248   -2.4791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6373   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5165   -3.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1831   -3.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0994   -2.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8473   -3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8040   -4.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8040   -4.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5161   -5.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0054   -3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4163   -3.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6497   -1.8363    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0935   -7.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8046   -7.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602   -6.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6606   -5.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3752   -4.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6118   -1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8672   -1.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1978   -0.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7906   -1.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  6 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 32  2  0
M  END
> <activity_id>
12137695

> <molregno>
1438265

> <standard_relation>
=

> <pubmed_id>
22984865

> <chembl_id>
CHEMBL2177480

> <full_mwt>
514.62

> <full_molformula>
C26H31FN4O4S

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(c2ncco2)S(=O)(=O)N3c2cccc(F)c2)c1

> <curated_values>
0.83

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   19.7581   -5.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7622   -6.3833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4747   -5.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3539   -7.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0205   -7.1672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9372   -6.3867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6848   -7.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6414   -8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6414   -8.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3535   -9.3082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0655   -8.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0655   -8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8428   -7.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2537   -7.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0780   -7.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4923   -7.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0762   -6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2533   -6.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4871   -5.7404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7794   -9.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3535  -10.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6390  -10.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9259  -10.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2119  -10.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2114  -11.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9309  -11.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6420  -11.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4977  -10.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4980   -9.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7837   -8.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2127   -8.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <activity_id>
12137678

> <molregno>
1438273

> <standard_relation>
=

> <pubmed_id>
22984865

> <chembl_id>
CHEMBL2177488

> <full_mwt>
447.58

> <full_molformula>
C23H30FN3O3S

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1

> <curated_values>
10.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   19.7581   -5.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7622   -6.3833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4747   -5.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3539   -7.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0205   -7.1672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9372   -6.3867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6848   -7.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6414   -8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6414   -8.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3535   -9.3082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0655   -8.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0655   -8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8428   -7.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2537   -7.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2533   -6.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4871   -5.7404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7794   -9.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3535  -10.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6390  -10.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9259  -10.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2119  -10.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2114  -11.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9309  -11.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6420  -11.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4977  -10.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4980   -9.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7837   -8.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2127   -8.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  1
  5  2  1  0
  2  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  1  0
  8  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 13  1  0
 17 19  1  0
 11 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <activity_id>
12137678

> <molregno>
1438273

> <standard_relation>
=

> <pubmed_id>
22984865

> <chembl_id>
CHEMBL2177488

> <full_mwt>
447.58

> <full_molformula>
C23H30FN3O3S

> <canonical_smiles>
CC(C)Oc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1

> <curated_values>
10.2

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   14.1358  -12.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730  -11.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7081  -10.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8698  -11.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4128  -11.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6154  -11.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1535  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8671  -10.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7037  -10.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5896  -11.4606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3586  -12.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6889  -11.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2954  -11.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8599  -10.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5456  -12.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0645  -13.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3959  -14.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2130  -14.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6904  -13.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9156  -14.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1029  -14.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2480  -15.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9486  -12.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5402  -13.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  8  9  1  0
  4  8  1  0
  3 10  1  0
  7 11  1  0
 11  9  1  0
  9 10  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 12 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  2  0
  2 19  1  0
 17 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 17  1  0
 26 27  1  0
 26 28  2  0
 23 26  1  0
 13  1  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END
> <activity_id>
12154397

> <molregno>
1438395

> <standard_relation>
=

> <pubmed_id>
23088558

> <chembl_id>
CHEMBL2177609

> <full_mwt>
421.54

> <full_molformula>
C25H31N3O3

> <canonical_smiles>
CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1

> <curated_values>
7.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   13.8027  -13.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9486  -12.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5402  -13.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  8  9  1  0
  4  8  1  0
  3 10  1  0
  7 11  1  0
 11  9  1  0
  9 10  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 12 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  2  0
  2 19  1  0
 17 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 17  1  0
 26 27  1  0
 26 28  2  0
 23 26  1  0
 13  1  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END
> <activity_id>
12154397

> <molregno>
1438395

> <standard_relation>
=

> <pubmed_id>
23088558

> <chembl_id>
CHEMBL2177609

> <full_mwt>
421.54

> <full_molformula>
C25H31N3O3

> <canonical_smiles>
CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1

> <curated_values>
7.3

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   14.5381  -16.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5369  -17.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2486  -17.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3921  -17.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5354  -15.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6812  -17.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9652  -17.9555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6798  -19.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400  -19.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0844  -15.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7979  -15.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8199  -14.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7  5  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
 10 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  2  0
 21 23  1  0
 16 24  1  0
 18 25  1  0
  7 26  1  0
 26 27  1  0
 27 10  1  0
 19 28  2  0
M  END
> <activity_id>
12150764

> <molregno>
1439165

> <standard_relation>
=

> <pubmed_id>
23116186

> <chembl_id>
CHEMBL2178371

> <full_mwt>
379.46

> <full_molformula>
C22H25N3O3

> <canonical_smiles>
Cc1nc(C)c(-c2ccc(C34CCC(C(=O)O)(CC3)CC4)cc2)nc1C(N)=O

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   14.5381  -16.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5369  -17.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2486  -17.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9661  -17.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9633  -16.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8199  -14.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7  5  1  0
 13 14  2  0
 14 15  1  0
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 16 17  1  0
 17 18  2  0
 18 13  1  0
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 19 20  1  0
 15 21  1  0
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 21 23  1  0
 16 24  1  0
 18 25  1  0
  7 26  1  0
 26 27  1  0
 27 10  1  0
 19 28  2  0
M  END
> <activity_id>
12150764

> <molregno>
1439165

> <standard_relation>
=

> <pubmed_id>
23116186

> <chembl_id>
CHEMBL2178371

> <full_mwt>
379.46

> <full_molformula>
C22H25N3O3

> <canonical_smiles>
Cc1nc(C)c(-c2ccc(C34CCC(C(=O)O)(CC3)CC4)cc2)nc1C(N)=O

> <curated_values>
13.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 19 20  1  0
 20 21  1  0
 20 22  2  0
 15 23  1  0
 23 24  2  0
 23 25  1  0
 16 26  1  0
 18 27  1  0
M  END
> <activity_id>
12150768

> <molregno>
1439735

> <standard_relation>
=

> <pubmed_id>
23116186

> <chembl_id>
CHEMBL2178935

> <full_mwt>
366.47

> <full_molformula>
C21H26N4O2

> <canonical_smiles>
Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(N)=O)CC3)cc2)nc1C(N)=O

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
12150768

> <molregno>
1439735

> <standard_relation>
=

> <pubmed_id>
23116186

> <chembl_id>
CHEMBL2178935

> <full_mwt>
366.47

> <full_molformula>
C21H26N4O2

> <canonical_smiles>
Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(N)=O)CC3)cc2)nc1C(N)=O

> <curated_values>
18.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0
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 13 14  2  0
 14 15  1  0
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 18 13  1  0
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 27 28  2  0
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M  END
> <activity_id>
12150766

> <molregno>
1439740

> <standard_relation>
=

> <pubmed_id>
23116186

> <chembl_id>
CHEMBL2178940

> <full_mwt>
391.48

> <full_molformula>
C21H25N7O

> <canonical_smiles>
Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](Cc4nnn[nH]4)CC3)cc2)nc1C(N)=O

> <curated_values>
3.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 29 20  1  0
M  END
> <activity_id>
12150766

> <molregno>
1439740

> <standard_relation>
=

> <pubmed_id>
23116186

> <chembl_id>
CHEMBL2178940

> <full_mwt>
391.48

> <full_molformula>
C21H25N7O

> <canonical_smiles>
Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](Cc4nnn[nH]4)CC3)cc2)nc1C(N)=O

> <curated_values>
3.7

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0
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  3  4  1  0
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  5  6  1  0
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 10  7  1  0
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 23  1  1  0
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M  END
> <activity_id>
12150765

> <molregno>
1439747

> <standard_relation>
=

> <pubmed_id>
23116186

> <chembl_id>
CHEMBL2178947

> <full_mwt>
393.49

> <full_molformula>
C23H27N3O3

> <canonical_smiles>
Cc1nc(C)c(-c2ccc3c(c2)CC[C@]32CC[C@@H](CC(=O)O)CC2)nc1C(N)=O

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   15.3492   -9.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8422  -12.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6752  -12.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4890   -6.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2778   -6.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4872   -5.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572   -7.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 21  2  0
 20 10  2  0
 10  7  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  8 11  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23  1  1  0
  1 20  1  1
 14 24  1  0
 16 25  1  0
  4 26  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <activity_id>
12150765

> <molregno>
1439747

> <standard_relation>
=

> <pubmed_id>
23116186

> <chembl_id>
CHEMBL2178947

> <full_mwt>
393.49

> <full_molformula>
C23H27N3O3

> <canonical_smiles>
Cc1nc(C)c(-c2ccc3c(c2)CC[C@]32CC[C@@H](CC(=O)O)CC2)nc1C(N)=O

> <curated_values>
12.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
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   36.1501   -4.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8598   -3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8570   -3.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.2736   -3.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9777   -2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9788   -1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2697   -1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5595   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7359   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0283   -3.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3207   -4.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3196   -5.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0320   -5.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7366   -5.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.3942   -1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1019   -1.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.6135   -3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6146   -3.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9053   -4.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6121   -5.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4451   -5.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7  5  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
 10 19  1  6
 19 20  1  0
 20 21  1  0
 20 22  2  0
 15 23  1  0
 23 24  2  0
 23 25  1  0
 16 26  1  0
 18 27  1  0
M  END
> <activity_id>
12150769

> <molregno>
1439753

> <standard_relation>
=

> <pubmed_id>
23116186

> <chembl_id>
CHEMBL2178953

> <full_mwt>
367.45

> <full_molformula>
C21H25N3O3

> <canonical_smiles>
Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)nc1C(N)=O

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   35.4432   -3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4421   -3.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1501   -4.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8598   -3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8570   -3.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1483   -2.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5645   -2.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2736   -3.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9777   -2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9788   -1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2697   -1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5595   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7359   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0283   -3.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3207   -4.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3196   -5.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0320   -5.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7366   -5.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6865   -1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3942   -1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1019   -1.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.3942   -2.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6135   -3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6146   -3.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9053   -4.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6121   -5.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4451   -5.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7  5  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
 10 19  1  6
 19 20  1  0
 20 21  1  0
 20 22  2  0
 15 23  1  0
 23 24  2  0
 23 25  1  0
 16 26  1  0
 18 27  1  0
M  END
> <activity_id>
12150769

> <molregno>
1439753

> <standard_relation>
=

> <pubmed_id>
23116186

> <chembl_id>
CHEMBL2178953

> <full_mwt>
367.45

> <full_molformula>
C21H25N3O3

> <canonical_smiles>
Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)nc1C(N)=O

> <curated_values>
12.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.1059   -8.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -8.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -9.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059  -10.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -9.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769   -8.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -8.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -8.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -7.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769   -7.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1650   -6.9148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -8.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0060   -8.5648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -8.5648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -5.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -5.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -4.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266   -5.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -8.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  2  1  0
  6  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  6 11  1  0
 11 10  1  0
 12  9  1  0
 12 13  2  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 12 17  1  0
 17 16  2  0
 15 18  1  0
 14 19  2  0
 19 20  1  0
 20 18  2  0
 13 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 18 25  1  0
 25 26  1  0
 27 26  1  0
 27 28  1  0
 26 28  1  0
  1 29  2  0
 29  5  1  0
M  END
> <activity_id>
16746076

> <molregno>
1440123

> <standard_relation>
=

> <pubmed_id>
27579727

> <chembl_id>
CHEMBL2179319

> <full_mwt>
400.45

> <full_molformula>
C22H23F3N4

> <canonical_smiles>
FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    9.2064  -14.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2053  -14.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9133  -15.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6230  -14.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9115  -13.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6236  -14.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1121  -13.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6574  -12.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4081  -12.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6081  -11.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5254  -14.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3305  -15.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3301  -16.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6709  -16.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231  -17.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9931  -16.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2204  -18.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
  4 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 30 32  1  6
M  END
> <activity_id>
12133670

> <molregno>
1440386

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179580

> <full_mwt>
446.54

> <full_molformula>
C24H34N2O6

> <canonical_smiles>
O[C@@H]1CC[C@@H](Oc2cccc3onc(OCC4CCN(CC5(O)CCOCC5)CC4)c23)C1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    9.2064  -14.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2053  -14.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9133  -15.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6230  -14.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9115  -13.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2304  -13.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3301  -16.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9931  -16.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2204  -18.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
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 23 24  1  0
 19 25  1  0
  4 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 30 32  1  6
M  END
> <activity_id>
12133670

> <molregno>
1440386

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179580

> <full_mwt>
446.54

> <full_molformula>
C24H34N2O6

> <canonical_smiles>
O[C@@H]1CC[C@@H](Oc2cccc3onc(OCC4CCN(CC5(O)CCOCC5)CC4)c23)C1

> <curated_values>
15.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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   21.5977  -16.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
  4 26  1  0
 26 27  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <activity_id>
12133652

> <molregno>
1440387

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179581

> <full_mwt>
446.54

> <full_molformula>
C24H34N2O6

> <canonical_smiles>
OC1(CN2CCC(COc3noc4cccc(OC5CCOCC5)c34)CC2)CCOCC1

> <curated_values>
32.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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  8  9  1  0
  9  5  1  0
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 12 13  1  0
 12 17  1  0
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 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
  4 26  1  0
 26 27  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <activity_id>
12133652

> <molregno>
1440387

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179581

> <full_mwt>
446.54

> <full_molformula>
C24H34N2O6

> <canonical_smiles>
OC1(CN2CCC(COc3noc4cccc(OC5CCOCC5)c34)CC2)CCOCC1

> <curated_values>
32.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
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  1 10  1  0
  2 13  2  0
  3 14  1  0
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 17 18  1  0
 18 19  1  0
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 21 22  1  0
 17 22  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24 29  1  0
 26 30  1  0
 23 26  1  0
 17 23  1  0
 16 20  1  0
 12 16  1  0
  7 31  1  0
M  END
> <activity_id>
12133757

> <molregno>
1440388

> <standard_relation>
>

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179582

> <full_mwt>
433.52

> <full_molformula>
C23H32FN3O4

> <canonical_smiles>
CC1(C)C(=O)N(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    0.3600    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399    1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    0.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919   -0.2057    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  1 10  1  0
  2 13  2  0
  3 14  1  0
  3 15  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24 29  1  0
 26 30  1  0
 23 26  1  0
 17 23  1  0
 16 20  1  0
 12 16  1  0
  7 31  1  0
M  END
> <activity_id>
12133757

> <molregno>
1440388

> <standard_relation>
>

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179582

> <full_mwt>
433.52

> <full_molformula>
C23H32FN3O4

> <canonical_smiles>
CC1(C)C(=O)N(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21

> <curated_values>
27.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   17.4515  -22.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1577  -21.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9965  -18.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4007  -18.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2004  -17.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1141  -16.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9780  -18.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3547  -23.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6999  -23.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  7  2  0
  6  4  2  0
  4  1  1  0
  6  7  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  1 11  1  0
  5 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 29  1  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
M  END
> <activity_id>
12133664

> <molregno>
1440389

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179583

> <full_mwt>
448.54

> <full_molformula>
C23H33FN4O4

> <canonical_smiles>
CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21

> <curated_values>
21.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   17.4526  -21.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4515  -22.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1595  -22.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6460  -22.5793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9429  -21.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7448  -21.1027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0881  -19.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3450  -19.0299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7991  -18.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9965  -18.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1450  -18.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9154  -16.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1141  -16.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9780  -18.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3547  -23.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6999  -23.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  7  2  0
  6  4  2  0
  4  1  1  0
  6  7  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  1 11  1  0
  5 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 29  1  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
M  END
> <activity_id>
12133664

> <molregno>
1440389

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179583

> <full_mwt>
448.54

> <full_molformula>
C23H33FN4O4

> <canonical_smiles>
CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21

> <curated_values>
21.9

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7786   -2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   -3.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -3.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8026   -1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6027   -2.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3348   -5.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -5.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 19 25  1  0
 24 26  1  0
 25 26  1  0
M  END
> <activity_id>
12133696

> <molregno>
1440390

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179584

> <full_mwt>
358.48

> <full_molformula>
C21H30N2O3

> <canonical_smiles>
CCCCN1CCC(COc2noc3cccc(OC4CCC4)c23)CC1

> <curated_values>
2.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7786   -2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4855   -3.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 19 25  1  0
 24 26  1  0
 25 26  1  0
M  END
> <activity_id>
12133696

> <molregno>
1440390

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179584

> <full_mwt>
358.48

> <full_molformula>
C21H30N2O3

> <canonical_smiles>
CCCCN1CCC(COc2noc3cccc(OC4CCC4)c23)CC1

> <curated_values>
2.1

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   12.6260   -4.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 19  1  0
M  END
> <activity_id>
12133692

> <molregno>
1440391

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179585

> <full_mwt>
372.51

> <full_molformula>
C22H32N2O3

> <canonical_smiles>
CCCCN1CCC(COc2noc3cccc(OC4CCCC4)c23)CC1

> <curated_values>
2.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   12.6260   -4.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
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 12 17  1  0
 13 14  1  0
 14 15  1  0
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 16 17  1  0
  4 18  1  0
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 15 20  1  0
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 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 19  1  0
M  END
> <activity_id>
12133692

> <molregno>
1440391

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179585

> <full_mwt>
372.51

> <full_molformula>
C22H32N2O3

> <canonical_smiles>
CCCCN1CCC(COc2noc3cccc(OC4CCCC4)c23)CC1

> <curated_values>
2.4

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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  1  2  2  0
  2  3  1  0
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  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 13 14  1  0
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 18 19  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 24 26  1  0
M  END
> <activity_id>
12133744

> <molregno>
1440393

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179587

> <full_mwt>
360.5

> <full_molformula>
C21H32N2O3

> <canonical_smiles>
CCCCN1CCC(COc2noc3cccc(OCC(C)C)c23)CC1

> <curated_values>
0.31

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  5  1  1  0
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  8  9  1  0
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 10 11  1  0
 11 12  1  0
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 16 17  1  0
  4 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
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M  END
> <activity_id>
12133744

> <molregno>
1440393

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179587

> <full_mwt>
360.5

> <full_molformula>
C21H32N2O3

> <canonical_smiles>
CCCCN1CCC(COc2noc3cccc(OCC(C)C)c23)CC1

> <curated_values>
0.31

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  4  6  1  0
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  5  6  2  0
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  8  9  1  0
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 28 29  1  0
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M  END
> <activity_id>
12133689

> <molregno>
1440395

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179589

> <full_mwt>
418.53

> <full_molformula>
C23H34N2O5

> <canonical_smiles>
CC(C)COc1cccc2onc(OCC3CCN(CC4(O)CCOCC4)CC3)c12

> <curated_values>
3.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 26 27  1  0
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M  END
> <activity_id>
12133689

> <molregno>
1440395

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179589

> <full_mwt>
418.53

> <full_molformula>
C23H34N2O5

> <canonical_smiles>
CC(C)COc1cccc2onc(OCC3CCN(CC4(O)CCOCC4)CC3)c12

> <curated_values>
3.8

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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 18 19  1  0
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 24 29  1  0
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M  END
> <activity_id>
12133648

> <molregno>
1440396

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179590

> <full_mwt>
434.53

> <full_molformula>
C23H34N2O6

> <canonical_smiles>
CC(C)(O)COc1cccc2onc(OCC3CCN(CC4(O)CCOCC4)CC3)c12

> <curated_values>
35.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  4  6  1  0
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  6  7  1  0
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M  END
> <activity_id>
12133648

> <molregno>
1440396

> <standard_relation>
=

> <pubmed_id>
22974325

> <chembl_id>
CHEMBL2179590

> <full_mwt>
434.53

> <full_molformula>
C23H34N2O6

> <canonical_smiles>
CC(C)(O)COc1cccc2onc(OCC3CCN(CC4(O)CCOCC4)CC3)c12

> <curated_values>
35.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 42 47  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12135166

> <molregno>
1442656

> <standard_relation>
=

> <pubmed_id>
22468639

> <chembl_id>
CHEMBL2181827

> <full_mwt>
572.71

> <full_molformula>
C33H40N4O5

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1)CC1(CCC1)O2

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 43 48  0  0  0  0  0  0  0  0999 V2000
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    7.9205   -5.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -6.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281   -5.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387   -5.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421   -5.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527   -5.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8743   -5.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   -4.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770   -4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   -5.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1647   -6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572   -6.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507   -6.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7476   -7.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4551   -8.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616   -7.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4603   -5.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709   -5.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8753   -6.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0411   -8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -8.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0349   -9.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3418   -4.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -7.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -7.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -6.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044   -6.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -7.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089   -7.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -6.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -4.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -3.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727   -2.6721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 29 33  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 32 37  1  0
 33 34  1  0
  5 36  1  0
  4  6  1  0
 41  2  2  0
  2 42  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 38 42  2  0
 39 43  1  0
M  END
> <activity_id>
12135165

> <molregno>
1442657

> <standard_relation>
=

> <pubmed_id>
22468639

> <chembl_id>
CHEMBL2181828

> <full_mwt>
590.7

> <full_molformula>
C33H39FN4O5

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)c1ccc(F)nc1)CC1(CCC1)O2

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
   18.0771   -2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7938   -2.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763   -2.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0530   -3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7297   -4.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7497   -3.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4663   -3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1630   -3.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8838   -3.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9938   -4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2257   -3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0084   -3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7806   -4.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2571   -5.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   -4.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8397   -5.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8197   -6.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5164   -6.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2330   -6.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0790   -7.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3699   -7.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7881   -7.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0590   -8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4904   -2.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0089   -5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3123   -4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2723   -6.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9890   -5.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5756   -5.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5956   -5.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9020   -4.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1839   -5.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1639   -5.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8620   -6.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 34  2  0
 33 31  2  0
 31 32  1  0
 29 32  2  0
  5 29  1  0
  4  6  1  0
 33 34  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <activity_id>
12135226

> <molregno>
1442658

> <standard_relation>
=

> <pubmed_id>
22468639

> <chembl_id>
CHEMBL2181829

> <full_mwt>
523.67

> <full_molformula>
C30H41N3O5

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc2c(c1)OCCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    5.3098   -8.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -8.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253   -8.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077   -9.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -7.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -7.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191  -10.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212   -9.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367   -9.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501   -9.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1656   -9.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3080   -9.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5235   -9.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199   -9.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1043  -10.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904  -11.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8791   -9.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1563  -13.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4398  -14.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274  -13.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387   -8.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874  -12.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041  -11.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907  -10.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747  -11.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726  -11.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861  -12.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016  -11.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036  -11.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902  -10.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  2  5  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 15  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 22 23  1  0
 16 24  1  0
 17 22  1  0
 12 23  1  0
 12 24  1  0
 25 26  1  0
 26 27  1  0
 26 29  1  0
 26 28  1  0
 19 25  1  0
 22 11  1  1
 10 11  1  0
  9 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 35  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 34 39  2  0
 35 36  2  0
  7 38  1  0
  4  8  1  0
M  END
> <activity_id>
12135173

> <molregno>
1442659

> <standard_relation>
=

> <pubmed_id>
22468639

> <chembl_id>
CHEMBL2181830

> <full_mwt>
539.67

> <full_molformula>
C30H41N3O6

> <canonical_smiles>
COCC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.9236   -4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -3.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -5.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3387   -5.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421   -5.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527   -5.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8743   -5.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   -4.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770   -4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   -5.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1647   -6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3418   -4.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2455   -7.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -6.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044   -6.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -7.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089   -7.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -6.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -4.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -3.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 29 33  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 32 37  2  0
 33 34  2  0
  5 36  1  0
  4  6  1  0
  2 38  1  0
  2 39  1  0
M  END
> <activity_id>
12135172

> <molregno>
1442660

> <standard_relation>
=

> <pubmed_id>
22468639

> <chembl_id>
CHEMBL2181831

> <full_mwt>
537.7

> <full_molformula>
C31H43N3O5

> <canonical_smiles>
CC(C)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.9236   -4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -3.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -5.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -6.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281   -5.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387   -5.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421   -5.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527   -5.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8743   -5.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   -4.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770   -4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   -5.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1647   -6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572   -6.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507   -6.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7476   -7.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4551   -8.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616   -7.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4603   -5.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709   -5.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8753   -6.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0411   -8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -8.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0349   -9.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3418   -4.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -7.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -7.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -6.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044   -6.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -7.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089   -7.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -6.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -4.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -3.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 29 33  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 32 37  2  0
 33 34  2  0
  5 36  1  0
  4  6  1  0
  2 38  1  0
  2 39  1  6
 38 40  1  0
M  END
> <activity_id>
12135171

> <molregno>
1442710

> <standard_relation>
=

> <pubmed_id>
22468639

> <chembl_id>
CHEMBL2181880

> <full_mwt>
553.7

> <full_molformula>
C31H43N3O6

> <canonical_smiles>
CO[C@H](C)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 41 46  0  0  0  0  0  0  0  0999 V2000
    4.1765  -10.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317  -10.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -9.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433   -9.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274   -9.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442  -10.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607  -10.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403  -11.4719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488  -12.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527  -11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692  -11.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817  -11.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4981  -11.4856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6395  -11.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8569  -11.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6527  -11.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4354  -12.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9191  -13.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066  -12.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902  -13.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862  -13.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1987  -14.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9151  -13.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106  -11.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9270  -11.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6356  -12.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698  -14.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7658  -15.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803  -15.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619  -16.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513  -15.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731  -10.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136  -14.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319  -13.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200  -12.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034  -13.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994  -13.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119  -14.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284  -13.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323  -13.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198  -12.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  2  6  1  1
 10  9  1  0
 10 11  1  0
 11 12  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 17  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 24 25  1  0
 18 26  1  0
 19 24  1  0
 14 25  1  0
 14 26  1  0
 27 28  1  0
 28 29  1  0
 28 31  1  0
 28 30  1  0
 21 27  1  0
 24 13  1  1
 12 13  1  0
 11 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 33 37  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 36 41  2  0
 37 38  2  0
  9 40  1  0
 10  8  1  6
M  END
> <activity_id>
12135170

> <molregno>
1442711

> <standard_relation>
=

> <pubmed_id>
22468639

> <chembl_id>
CHEMBL2181881

> <full_mwt>
565.71

> <full_molformula>
C32H43N3O6

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)[C@@H]1CCCO1)CC1(CCC1)O2

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.9236   -4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -3.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -5.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -6.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281   -5.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387   -5.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421   -5.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527   -5.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8743   -5.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   -4.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770   -4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   -5.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1647   -6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572   -6.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507   -6.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7476   -7.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4551   -8.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616   -7.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4603   -5.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709   -5.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8753   -6.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0411   -8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -8.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0349   -9.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3418   -4.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -7.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -7.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -6.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044   -6.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -7.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089   -7.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -6.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -4.3201    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185   -3.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 29 33  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 32 37  2  0
 33 34  2  0
  5 36  1  0
  4  6  1  0
  2 38  1  0
  2 39  1  6
M  END
> <activity_id>
12135169

> <molregno>
1442712

> <standard_relation>
=

> <pubmed_id>
22468639

> <chembl_id>
CHEMBL2181882

> <full_mwt>
541.66

> <full_molformula>
C30H40FN3O5

> <canonical_smiles>
C[C@@H](F)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 43 48  0  0  0  0  0  0  0  0999 V2000
    7.9236   -4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -3.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -5.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -6.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281   -5.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387   -5.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421   -5.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527   -5.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8743   -5.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   -4.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770   -4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   -5.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1647   -6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572   -6.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507   -6.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7476   -7.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4551   -8.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616   -7.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4603   -5.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709   -5.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8753   -6.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0411   -8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -8.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0349   -9.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3418   -4.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -7.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -7.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -6.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044   -6.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -7.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089   -7.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -6.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -4.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -3.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -5.1472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 29 33  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 32 37  1  0
 33 34  1  0
  5 36  1  0
  4  6  1  0
 41  2  2  0
  2 42  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 38 42  2  0
 41 43  1  0
M  END
> <activity_id>
12135168

> <molregno>
1442713

> <standard_relation>
=

> <pubmed_id>
22468639

> <chembl_id>
CHEMBL2181883

> <full_mwt>
589.71

> <full_molformula>
C34H40FN3O5

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)c1ccccc1F)CC1(CCC1)O2

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 43 48  0  0  0  0  0  0  0  0999 V2000
    7.9236   -4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6342   -3.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -5.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -6.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281   -5.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387   -5.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421   -5.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527   -5.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8743   -5.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   -4.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770   -4.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   -5.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1647   -6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572   -6.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507   -6.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7476   -7.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4551   -8.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616   -7.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4603   -5.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709   -5.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8753   -6.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0411   -8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -8.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0349   -9.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3289   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3418   -4.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   -7.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -7.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -6.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044   -6.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -7.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089   -7.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109   -6.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -4.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -3.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5016   -5.1472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 29 33  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 32 37  1  0
 33 34  1  0
  5 36  1  0
  4  6  1  0
 41  2  2  0
  2 42  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 38 42  2  0
 41 43  1  0
M  END
> <activity_id>
12135167

> <molregno>
1442714

> <standard_relation>
=

> <pubmed_id>
22468639

> <chembl_id>
CHEMBL2181884

> <full_mwt>
590.7

> <full_molformula>
C33H39FN4O5

> <canonical_smiles>
CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1F)CC1(CCC1)O2

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
    5.2226   -8.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423   -7.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -7.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121   -9.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108  -10.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213   -9.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409   -9.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3501   -9.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0698   -9.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2078   -9.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4314   -8.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2255   -9.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0019   -9.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4776  -10.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7684  -10.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488  -10.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0383  -11.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7475  -12.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4671  -11.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789   -9.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4986   -9.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1973  -10.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186  -12.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081  -12.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977  -13.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937  -13.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0226  -13.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -8.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911  -10.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806  -11.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610  -11.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518  -11.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623  -10.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820  -10.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322  -11.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230  -11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505  -12.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308  -13.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 35 36  1  0
 32 35  1  0
 37 38  1  0
 31 37  1  0
  5 29  1  0
  4  6  1  0
M  END
> <activity_id>
12135229

> <molregno>
1442715

> <standard_relation>
=

> <pubmed_id>
22468639

> <chembl_id>
CHEMBL2181885

> <full_mwt>
525.69

> <full_molformula>
C30H43N3O5

> <canonical_smiles>
COc1ccc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1OC

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 42 45  0  0  0  0  0  0  0  0999 V2000
    6.1902   -6.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -6.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867   -6.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -7.6003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505   -8.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -8.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5970   -7.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005   -8.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0255   -7.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574   -8.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917   -7.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1827   -7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9484   -8.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4108   -9.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074   -8.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824   -9.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9608  -10.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6643  -10.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893  -10.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4540   -7.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1358   -8.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358  -10.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143  -11.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998  -11.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9287  -11.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1255   -9.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220   -8.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970   -9.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755  -10.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789  -10.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039  -10.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505  -10.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289  -11.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039  -11.6492    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323  -11.6865    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -8.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -9.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -8.7440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -9.9998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 32 35  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 31 39  1  0
  5 29  1  0
  4  6  1  0
M  END
> <activity_id>
12135228

> <molregno>
1442716

> <standard_relation>
=

> <pubmed_id>
22468639

> <chembl_id>
CHEMBL2181886

> <full_mwt>
597.65

> <full_molformula>
C30H39F4N3O5

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc(OC(F)F)c(OC(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
8.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.2567   -2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559   -2.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -3.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293   -4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460   -3.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426   -4.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0634   -3.8420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1734   -4.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4053   -3.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1880   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9602   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368   -5.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2586   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495   -7.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9677   -7.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386   -8.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6701   -2.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886   -5.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519   -6.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -6.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553   -6.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756   -5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -5.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679   -6.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 14 22  1  0
 15 20  1  0
 10 21  1  0
 10 22  1  0
 23 24  1  0
 24 25  1  0
 24 27  1  0
 24 26  1  0
 17 23  1  0
 20  9  1  1
  8  9  1  0
  7 28  1  6
 29 30  1  0
 30 34  2  0
 33 31  2  0
 31 32  1  0
 29 32  2  0
  5 29  1  0
  4  6  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
M  END
> <activity_id>
12135227

> <molregno>
1442717

> <standard_relation>
=

> <pubmed_id>
22468639

> <chembl_id>
CHEMBL2181887

> <full_mwt>
509.65

> <full_molformula>
C29H39N3O5

> <canonical_smiles>
CC(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.8244  -13.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226  -14.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384  -14.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524  -14.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522  -13.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356  -12.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302  -12.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421  -11.6007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414  -10.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313  -10.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152  -10.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134  -11.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -9.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548  -12.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534  -12.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678  -13.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683  -11.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793  -12.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811  -12.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966  -13.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132  -12.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114  -12.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931  -11.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264  -11.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22 24  2  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7  6  1  6
 10 13  1  6
 14 15  2  0
 15 16  1  0
 16 19  2  0
 18 17  2  0
 17 14  1  0
  8 14  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END
> <activity_id>
18126719

> <molregno>
1442758

> <standard_relation>
=

> <pubmed_id>
29300474

> <chembl_id>
CHEMBL2181928

> <full_mwt>
325.37

> <full_molformula>
C18H19N3O3

> <canonical_smiles>
C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1

> <curated_values>
45.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   14.5636   -8.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5624   -9.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2705   -9.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2687   -8.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9773   -8.4861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9761   -9.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6862   -9.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4021   -9.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4032   -8.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6886   -8.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6886   -7.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1119   -8.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8186   -8.4916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1139   -7.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6839  -10.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3905  -10.9504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3830  -11.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0887  -12.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7985  -11.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7982  -10.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0919  -10.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5056  -12.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5012  -11.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2038  -10.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5013  -12.9977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2076  -13.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9169  -12.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9155  -12.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2086  -11.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5274   -8.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2297   -8.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9363   -8.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9425   -7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2360   -6.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5232   -7.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2249   -9.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 19 23  1  0
 23 24  3  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
 30 13  1  1
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 36  1  6
M  END
> <activity_id>
12183280

> <molregno>
1443190

> <standard_relation>
=

> <pubmed_id>
24900430

> <chembl_id>
CHEMBL2203585

> <full_mwt>
485.59

> <full_molformula>
C28H31N5O3

> <canonical_smiles>
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(=O)n3ccccc23)CC1

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.4895  -16.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4884  -17.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964  -17.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1946  -16.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9032  -16.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9020  -17.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6121  -17.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3280  -17.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3292  -16.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145  -16.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6146  -15.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379  -16.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7446  -16.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0399  -15.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6098  -18.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3164  -19.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0146  -20.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7244  -20.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241  -19.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4272  -21.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1335  -21.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8428  -21.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8414  -20.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1346  -20.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4533  -16.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1556  -16.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8622  -16.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8684  -15.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4491  -15.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5579  -17.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4477  -17.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 19 23  1  0
 23 24  3  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
 30 13  1  6
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 36  1  1
 30 37  1  0
M  END
> <activity_id>
12183282

> <molregno>
1443193

> <standard_relation>
=

> <pubmed_id>
24900430

> <chembl_id>
CHEMBL2203588

> <full_mwt>
499.62

> <full_molformula>
C29H33N5O3

> <canonical_smiles>
C[C@@]1(NC(=O)c2cc(CN3CCC(C#N)(c4ccccn4)CC3)c3ccccn3c2=O)CCCC[C@H]1O

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   15.2322  -16.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2310  -17.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9391  -17.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6447  -17.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3548  -17.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0707  -17.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0718  -16.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8936  -17.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 19 23  1  0
 23 24  3  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
 30 13  1  1
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 36  1  6
M  END
> <activity_id>
12183275

> <molregno>
1443194

> <standard_relation>
=

> <pubmed_id>
24900430

> <chembl_id>
CHEMBL2203589

> <full_mwt>
484.6

> <full_molformula>
C29H32N4O3

> <canonical_smiles>
N#CC1(c2ccccc2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(=O)n3ccccc23)CC1

> <curated_values>
32.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   22.9047  -16.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9036  -17.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6116  -17.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6098  -16.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3184  -16.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3172  -17.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0273  -17.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7432  -17.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7444  -16.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4531  -16.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4551  -15.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.6732  -21.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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  4  1  2  0
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  6  7  2  0
  7  8  1  0
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  9 12  1  0
 12 13  1  0
 12 14  2  0
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 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
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 23 24  1  0
 24 25  2  0
 25 26  1  0
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 27 22  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 29 34  1  6
 35 36  3  0
 25 35  1  0
M  END
> <activity_id>
12183277

> <molregno>
1443887

> <standard_relation>
=

> <pubmed_id>
24900430

> <chembl_id>
CHEMBL2204275

> <full_mwt>
485.59

> <full_molformula>
C28H31N5O3

> <canonical_smiles>
N#Cc1ccc(N2CCN(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c(=O)n4ccccc34)CC2)cc1

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   -0.1141  -23.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130  -24.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
12183287

> <molregno>
1443888

> <standard_relation>
=

> <pubmed_id>
24900430

> <chembl_id>
CHEMBL2204276

> <full_mwt>
475.59

> <full_molformula>
C27H33N5O3

> <canonical_smiles>
Cc1ccc(N2CCN(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c(=O)n4ccccc34)CC2)nc1

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 43  0  0  0  0  0  0  0  0999 V2000
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   13.0560  -28.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4729  -27.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7634  -26.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 34  2  0
 33 25  2  0
 25 22  1  0
 26 13  1  1
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <activity_id>
12183279

> <molregno>
1443889

> <standard_relation>
=

> <pubmed_id>
24900430

> <chembl_id>
CHEMBL2204277

> <full_mwt>
511.63

> <full_molformula>
C30H33N5O3

> <canonical_smiles>
O=C(N[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3cc4ccccc4cn3)CC2)c2ccccn2c1=O

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 42  0  0  0  0  0  0  0  0999 V2000
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   21.2011  -28.1778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2083  -26.8448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 34  2  0
 33 25  2  0
 25 22  1  0
 26 13  1  1
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 33  1  0
M  END
> <activity_id>
12183273

> <molregno>
1443890

> <standard_relation>
=

> <pubmed_id>
24900430

> <chembl_id>
CHEMBL2204278

> <full_mwt>
518.64

> <full_molformula>
C27H30N6O3S

> <canonical_smiles>
O=C(N[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3cc4scnc4cn3)CC2)c2ccccn2c1=O

> <curated_values>
37.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   24.5939  -17.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5921  -15.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4354  -15.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1421  -15.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4374  -14.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.2597  -15.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  2  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
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 19 23  1  0
 23 24  3  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
 13 30  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <activity_id>
12183283

> <molregno>
1443904

> <standard_relation>
=

> <pubmed_id>
24900430

> <chembl_id>
CHEMBL2204291

> <full_mwt>
469.59

> <full_molformula>
C28H31N5O2

> <canonical_smiles>
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCCC3)c(=O)n3ccccc23)CC1

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   13.8991  -22.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8979  -23.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6060  -23.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3116  -23.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8587  -21.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 22 25  2  0
 25 26  1  0
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 29 22  1  0
 13 30  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <activity_id>
12183274

> <molregno>
1443907

> <standard_relation>
=

> <pubmed_id>
24900430

> <chembl_id>
CHEMBL2204294

> <full_mwt>
471.56

> <full_molformula>
C27H29N5O3

> <canonical_smiles>
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCOCC3)c(=O)n3ccccc23)CC1

> <curated_values>
33.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   14.7576   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7564   -2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4645   -2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627   -0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1713   -1.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1701   -2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8802   -2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5960   -2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5972   -1.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8826   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8826    0.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3059   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0126   -1.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3079    0.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8779   -3.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5844   -3.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5769   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2827   -4.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9925   -4.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9922   -3.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2859   -3.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6996   -4.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6951   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3978   -3.6436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6953   -5.6966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4016   -6.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1109   -5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1094   -4.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4026   -4.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7213   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4237   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1303   -0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1365    0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4299    0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7172    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2069   -1.9811    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8260   -1.8985    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 19 23  1  0
 23 24  3  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
 30 13  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 36  1  0
 31 37  1  0
M  END
> <activity_id>
12183281

> <molregno>
1443911

> <standard_relation>
=

> <pubmed_id>
24900430

> <chembl_id>
CHEMBL2204298

> <full_mwt>
505.57

> <full_molformula>
C28H29F2N5O2

> <canonical_smiles>
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCCC3(F)F)c(=O)n3ccccc23)CC1

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   22.5786   -1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5775   -2.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2855   -2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2838   -1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9924   -1.6720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9912   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7013   -2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4171   -2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4183   -1.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7037   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7037   -0.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1270   -1.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8337   -1.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1290   -0.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6990   -3.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4055   -4.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3980   -4.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1038   -5.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8136   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8133   -4.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1070   -3.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5207   -5.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5162   -4.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2189   -4.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5164   -6.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2227   -6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9320   -6.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9305   -5.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2237   -4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5424   -1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2448   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9514   -1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9576   -0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2510   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5383   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2400   -2.4997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 19 23  1  0
 23 24  3  0
 22 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
 30 13  1  1
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 36  1  6
M  END
> <activity_id>
12183286

> <molregno>
1443912

> <standard_relation>
=

> <pubmed_id>
24900430

> <chembl_id>
CHEMBL2204299

> <full_mwt>
487.58

> <full_molformula>
C28H30FN5O2

> <canonical_smiles>
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3F)c(=O)n3ccccc23)CC1

> <curated_values>
26.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.7898  -14.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042  -15.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082  -13.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173  -14.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2199  -14.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133  -15.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983  -14.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778  -13.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910  -14.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5023  -13.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261  -12.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065  -12.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734  -12.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5980  -12.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408  -11.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391  -10.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916  -11.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893  -12.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647  -12.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475  -11.3802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230  -11.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556  -10.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394  -10.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1832  -11.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3906  -11.4947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419  -11.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0
  1  2  1  0
  2  5  2  0
  4 10  2  0
  4  5  1  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  9 10  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 11  1  1
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 18 25  1  0
 15 25  1  0
 18 26  1  1
 15 27  1  1
M  END
> <activity_id>
12196694

> <molregno>
1445689

> <standard_relation>
=

> <pubmed_id>
23107482

> <chembl_id>
CHEMBL2206059

> <full_mwt>
359.46

> <full_molformula>
C17H21N5O2S

> <canonical_smiles>
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2

> <curated_values>
8.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.7898  -14.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042  -15.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082  -13.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173  -14.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2199  -14.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133  -15.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983  -14.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778  -13.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910  -14.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5023  -13.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261  -12.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065  -12.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734  -12.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5980  -12.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408  -11.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391  -10.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916  -11.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893  -12.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647  -12.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475  -11.3802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230  -11.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556  -10.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394  -10.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1832  -11.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3906  -11.4947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419  -11.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0
  1  2  1  0
  2  5  2  0
  4 10  2  0
  4  5  1  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  7  3  2  0
  9 10  1  0
  8  9  1  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 11  1  1
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 18 25  1  0
 15 25  1  0
 18 26  1  1
 15 27  1  1
M  END
> <activity_id>
12196694

> <molregno>
1445689

> <standard_relation>
=

> <pubmed_id>
23107482

> <chembl_id>
CHEMBL2206059

> <full_mwt>
359.46

> <full_molformula>
C17H21N5O2S

> <canonical_smiles>
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2

> <curated_values>
8.2

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.4514   -5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -6.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -6.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -5.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -5.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -5.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -5.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -6.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -6.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958   -6.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3938   -4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 13  8  1  0
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 20 21  1  0
 11 22  1  0
 22 23  1  0
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 25 23  2  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
12195020

> <molregno>
1445844

> <standard_relation>
=

> <pubmed_id>
23149228

> <chembl_id>
CHEMBL2206212

> <full_mwt>
415.5

> <full_molformula>
C24H25N5O2

> <canonical_smiles>
OCC1CCN(c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1

> <curated_values>
23.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14 15  1  0
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 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 11 22  1  0
 22 23  1  0
 23 24  1  0
 24 27  1  0
 26 25  1  0
 25 23  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
12195019

> <molregno>
1445845

> <standard_relation>
=

> <pubmed_id>
23149228

> <chembl_id>
CHEMBL2206213

> <full_mwt>
414.51

> <full_molformula>
C25H26N4O2

> <canonical_smiles>
OCC1CCN(c2ccccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  2  3  1  0
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 13  8  1  0
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 25 23  2  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
12195018

> <molregno>
1445846

> <standard_relation>
=

> <pubmed_id>
23149228

> <chembl_id>
CHEMBL2206214

> <full_mwt>
415.5

> <full_molformula>
C24H25N5O2

> <canonical_smiles>
OCC1CCN(c2ncccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1

> <curated_values>
75.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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  6  1  1  0
  5  7  1  0
  7  8  1  0
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 13  8  1  0
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 27 28  1  0
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 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
12195017

> <molregno>
1445847

> <standard_relation>
=

> <pubmed_id>
23149228

> <chembl_id>
CHEMBL2206215

> <full_mwt>
415.5

> <full_molformula>
C24H25N5O2

> <canonical_smiles>
OCC1CCN(c2cnccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1

> <curated_values>
15.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    9.8218  -20.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0088  -20.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 11 22  1  0
 22 23  1  0
 23 24  1  0
 24 27  1  0
 26 25  1  0
 25 23  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
12195016

> <molregno>
1445848

> <standard_relation>
=

> <pubmed_id>
23149228

> <chembl_id>
CHEMBL2206216

> <full_mwt>
416.49

> <full_molformula>
C23H24N6O2

> <canonical_smiles>
OCC1CCN(c2ncncc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1

> <curated_values>
26.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   20.5072  -20.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 11 22  1  0
 22 23  1  0
 23 24  1  0
 24 27  1  0
 26 25  1  0
 25 23  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
12195015

> <molregno>
1445849

> <standard_relation>
=

> <pubmed_id>
23149228

> <chembl_id>
CHEMBL2206217

> <full_mwt>
416.49

> <full_molformula>
C23H24N6O2

> <canonical_smiles>
OCC1CCN(c2nnccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1

> <curated_values>
44.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13  8  1  0
  6 14  1  0
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 18 19  1  0
 17 20  1  0
 20 21  1  0
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 22 23  1  0
 23 24  1  0
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 25 23  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
12195014

> <molregno>
1445850

> <standard_relation>
=

> <pubmed_id>
23149228

> <chembl_id>
CHEMBL2206218

> <full_mwt>
416.49

> <full_molformula>
C23H24N6O2

> <canonical_smiles>
OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1

> <curated_values>
41.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   14.1054  -29.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1043  -30.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8123  -30.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220  -30.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9343  -30.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6427  -30.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
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  5  7  1  0
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  9 10  1  0
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 13  8  1  0
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 26 25  1  0
 25 23  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 24 32  1  0
M  END
> <activity_id>
12195013

> <molregno>
1445851

> <standard_relation>
=

> <pubmed_id>
23149228

> <chembl_id>
CHEMBL2206219

> <full_mwt>
430.51

> <full_molformula>
C24H26N6O2

> <canonical_smiles>
Cn1c(Nc2ccc(Oc3nccnc3N3CCC(CO)CC3)cc2)nc2ccccc21

> <curated_values>
39.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4708   -5.8606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  5  7  1  0
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  8  9  2  0
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 13  8  1  0
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 18 19  1  0
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 22 23  1  0
 23 24  1  0
 24 27  1  0
 26 25  1  0
 25 23  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
12195012

> <molregno>
1445852

> <standard_relation>
=

> <pubmed_id>
23149228

> <chembl_id>
CHEMBL2206220

> <full_mwt>
417.47

> <full_molformula>
C23H23N5O3

> <canonical_smiles>
OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4o3)cc2)CC1

> <curated_values>
23.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
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 13  8  1  0
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 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
12195011

> <molregno>
1445853

> <standard_relation>
=

> <pubmed_id>
23149228

> <chembl_id>
CHEMBL2206221

> <full_mwt>
433.54

> <full_molformula>
C23H23N5O2S

> <canonical_smiles>
OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1

> <curated_values>
8.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    1.4582  -10.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
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 12 13  2  0
 13  8  1  0
  6 14  1  0
 14 15  1  0
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 20 21  1  0
 11 22  1  0
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 23 24  1  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 21 32  1  0
M  END
> <activity_id>
12195010

> <molregno>
1445854

> <standard_relation>
=

> <pubmed_id>
23149228

> <chembl_id>
CHEMBL2206222

> <full_mwt>
447.56

> <full_molformula>
C24H25N5O2S

> <canonical_smiles>
COCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1

> <curated_values>
10.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
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 11 22  1  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 20 32  1  0
M  END
> <activity_id>
12195009

> <molregno>
1445855

> <standard_relation>
=

> <pubmed_id>
23149228

> <chembl_id>
CHEMBL2206223

> <full_mwt>
447.56

> <full_molformula>
C24H25N5O2S

> <canonical_smiles>
CC(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1

> <curated_values>
2.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18  1  1  0
  1 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
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M  END
> <activity_id>
12195008

> <molregno>
1445856

> <standard_relation>
=

> <pubmed_id>
23149228

> <chembl_id>
CHEMBL2206224

> <full_mwt>
461.59

> <full_molformula>
C25H27N5O2S

> <canonical_smiles>
CC(C)(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1

> <curated_values>
12.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   14.1951  -22.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9031  -23.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7260  -21.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8989  -20.7390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6073  -20.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6046  -23.0861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9377  -21.9444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7361  -21.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1453  -22.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9597  -22.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6084  -17.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3108  -17.4664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14 15  1  0
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 15 16  1  0
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 11 22  1  0
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 26 25  1  0
 25 23  2  0
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 29 30  1  0
 30 31  2  0
 31 26  1  0
 20 32  1  0
 20 33  1  0
 32 34  1  0
 32 35  1  0
 32 36  1  0
M  END
> <activity_id>
12195007

> <molregno>
1445857

> <standard_relation>
=

> <pubmed_id>
23149228

> <chembl_id>
CHEMBL2206225

> <full_mwt>
515.56

> <full_molformula>
C25H24F3N5O2S

> <canonical_smiles>
CC(O)(C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1)C(F)(F)F

> <curated_values>
3.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.5410  -30.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398  -30.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479  -31.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4834  -29.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531  -25.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 11 22  1  0
 22 23  1  0
 23 24  1  0
 24 27  1  0
 26 25  1  0
 25 23  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 20 32  2  0
M  END
> <activity_id>
12195006

> <molregno>
1445858

> <standard_relation>
=

> <pubmed_id>
23149228

> <chembl_id>
CHEMBL2206226

> <full_mwt>
447.52

> <full_molformula>
C23H21N5O3S

> <canonical_smiles>
O=C(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1

> <curated_values>
35.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    6.0822   -8.8586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2957   -8.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1752   -8.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 23  1  0
 18 19  1  0
 15 18  1  0
 10 12  1  1
  8  7  1  1
  1  7  1  0
M  END
> <activity_id>
12171676

> <molregno>
1445921

> <standard_relation>
>

> <pubmed_id>
21928839

> <chembl_id>
CHEMBL2206288

> <full_mwt>
314.47

> <full_molformula>
C20H30N2O

> <canonical_smiles>
c1cc([C@H]2C[C@@H](CN3CCOCC3)C2)ccc1CN1CCCC1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  1  0  0  0  0  0999 V2000
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    2.5451   -7.0223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0307    8.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 14 20  2  0
 20  9  1  0
 20 21  1  0
 21  7  1  0
 11 22  1  0
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 23 24  1  0
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 25 26  1  0
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 27 22  1  0
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 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
15693331

> <molregno>
1450711

> <standard_relation>
=

> <pubmed_id>
26191374

> <chembl_id>
CHEMBL2220900

> <full_mwt>
428.47

> <full_molformula>
C21H25FN6O3

> <canonical_smiles>
CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(F)c([C@H]3CCCO3)c2[nH]1

> <curated_values>
9.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    1.5617  -15.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2679  -14.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  1 10  1  0
  8 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <activity_id>
19142618

> <molregno>
1514958

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL2315877

> <full_mwt>
347.85

> <full_molformula>
C18H22ClN3O2

> <canonical_smiles>
O=C(NC1CCCC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1

> <curated_values>
35.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 42  0  0  0  0  0  0  0  0999 V2000
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   -8.9651   -7.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1612   -7.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  8  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33 36  1  0
 36 37  3  0
M  END
> <activity_id>
12656595

> <molregno>
1516519

> <standard_relation>
=

> <pubmed_id>
24900571

> <chembl_id>
CHEMBL2322371

> <full_mwt>
490.61

> <full_molformula>
C30H30N6O

> <canonical_smiles>
Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CCCC3)ncc2[nH]1

> <curated_values>
8.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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   27.3568  -15.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.4549  -13.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3023  -16.6276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.0311  -16.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6500  -13.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9426  -14.4704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  7  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  9 11  1  0
 12  7  1  0
  8  9  1  0
 11 12  2  0
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 14 15  1  0
 16 17  1  0
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 17 18  2  0
 18 19  1  0
 19 15  2  0
 16 20  1  0
 20 21  1  0
 22 20  1  0
  1 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <activity_id>
12661504

> <molregno>
1516916

> <standard_relation>
=

> <pubmed_id>
23265894

> <chembl_id>
CHEMBL2322764

> <full_mwt>
354.44

> <full_molformula>
C18H18N4O2S

> <canonical_smiles>
CC(C)n1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   27.3580  -14.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3568  -15.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0649  -15.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0631  -14.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4549  -13.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7717  -14.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7766  -15.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2760  -14.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6085  -14.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9426  -14.4704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  7  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  9 11  1  0
 12  7  1  0
  8  9  1  0
 11 12  2  0
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 14 15  1  0
 16 17  1  0
 15 16  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
 16 20  1  0
 20 21  1  0
 22 20  1  0
  1 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <activity_id>
12661504

> <molregno>
1516916

> <standard_relation>
=

> <pubmed_id>
23265894

> <chembl_id>
CHEMBL2322764

> <full_mwt>
354.44

> <full_molformula>
C18H18N4O2S

> <canonical_smiles>
CC(C)n1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2

> <curated_values>
20.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   15.5747   -7.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4928   -7.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8253   -8.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0219  -11.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5753  -11.3568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8669   -7.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8667   -6.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1593   -7.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  7  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  9 11  1  0
 12  7  1  0
  8  9  1  0
 11 12  2  0
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
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 16 17  1  0
 15 16  1  0
 17 18  2  0
 18 19  1  0
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 16 20  1  0
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 25 20  1  0
 25 26  1  0
 23 27  1  0
  1 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <activity_id>
12661516

> <molregno>
1516930

> <standard_relation>
=

> <pubmed_id>
23265894

> <chembl_id>
CHEMBL2322778

> <full_mwt>
424.43

> <full_molformula>
C21H14F2N4O2S

> <canonical_smiles>
NC(=O)c1ccc2c(c1)OCCc1cc(-c3ncnn3-c3ccc(F)cc3F)sc1-2

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   15.5736   -8.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2816   -8.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2799   -7.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6717   -7.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0219  -11.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6495  -10.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8340  -10.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3916  -11.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7707  -12.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5851  -12.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9633  -12.8826    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5753  -11.3568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8669   -7.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8667   -6.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1593   -7.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  7  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  9 11  1  0
 12  7  1  0
  8  9  1  0
 11 12  2  0
 10 11  1  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 14 15  1  0
 16 17  1  0
 15 16  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 23 27  1  0
  1 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <activity_id>
12661516

> <molregno>
1516930

> <standard_relation>
=

> <pubmed_id>
23265894

> <chembl_id>
CHEMBL2322778

> <full_mwt>
424.43

> <full_molformula>
C21H14F2N4O2S

> <canonical_smiles>
NC(=O)c1ccc2c(c1)OCCc1cc(-c3ncnn3-c3ccc(F)cc3F)sc1-2

> <curated_values>
13.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.6416   -8.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715  -10.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3588   -7.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2112   -8.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2112   -6.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6415   -8.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410   -9.7918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3588   -8.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874  -10.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8786   -6.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4981   -9.3820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284   -8.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4981   -7.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6416   -7.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850   -8.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -8.9674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919  -11.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180   -8.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850   -7.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -8.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062  -10.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4981   -8.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746  -11.1017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -7.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2112   -7.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8008   -5.2278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6258   -5.2278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437   -6.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284   -7.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325   -9.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6425   -9.7883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3518   -8.5561    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3504   -9.3779    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 27 10  1  0
 14  1  1  0
 17 23  1  0
 24  3  1  0
  8  1  2  0
 12  4  1  0
 19 24  1  0
 15 20  1  0
  7 16  1  0
 29 25  1  0
 11 15  3  0
 29 12  2  0
  1 16  1  0
 20 24  2  0
 18 16  2  0
 20  8  1  0
  2  7  1  0
  4 22  2  0
  3 14  2  0
 10  5  2  0
 28  5  1  0
 17 21  2  0
 13 19  1  0
 26 27  1  0
 25 13  2  0
 21  9  1  0
 23  2  1  0
  6 12  1  0
 26 28  2  0
  9  2  2  0
 22 13  1  0
  5 25  1  0
 16 30  2  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
M  END
> <activity_id>
16780434

> <molregno>
1519181

> <standard_relation>
<

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL2325007

> <full_mwt>
492.46

> <full_molformula>
C19H11F3N6O3S2

> <canonical_smiles>
N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   31.1138   -8.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1126   -9.1936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8207   -9.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8189   -7.9652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8213  -10.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1135  -10.8311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5289  -10.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5275   -8.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5263   -9.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2364   -9.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9522   -9.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9534   -8.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2388   -7.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6588   -9.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6565  -10.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3676   -9.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0742   -9.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7831   -9.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4868   -9.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1952   -9.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1979   -8.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4864   -7.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7809   -8.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4060   -7.9657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4058   -7.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6979   -6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9063   -7.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6133   -8.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9075   -7.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  9  2  0
  8  4  2  0
  4  1  1  0
  5  6  1  0
  5  7  2  0
  3  5  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
12679639

> <molregno>
1521267

> <standard_relation>
=

> <pubmed_id>
24900564

> <chembl_id>
CHEMBL2331646

> <full_mwt>
395.51

> <full_molformula>
C22H29N5O2

> <canonical_smiles>
CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(C(C)C)cc1)CC2

> <curated_values>
20.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.2654  -13.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643  -14.4517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9723  -14.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9705  -13.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9729  -15.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2651  -16.0892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6805  -16.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792  -13.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780  -14.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3881  -14.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1039  -14.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051  -13.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3904  -13.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8105  -14.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8081  -15.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5193  -14.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2259  -14.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9347  -14.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6385  -14.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3468  -14.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3496  -13.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6381  -13.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9326  -13.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5576  -13.2238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574  -12.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496  -11.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0579  -13.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650  -13.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4733  -13.2479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7638  -14.4727    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4706  -14.0615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  9  2  0
  8  4  2  0
  4  1  1  0
  5  6  1  0
  5  7  2  0
  3  5  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  1 24  1  0
 24 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
12679641

> <molregno>
1521269

> <standard_relation>
=

> <pubmed_id>
24900564

> <chembl_id>
CHEMBL2331648

> <full_mwt>
437.42

> <full_molformula>
C20H22F3N5O3

> <canonical_smiles>
CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2

> <curated_values>
14.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    0.4221   -3.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -4.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462   -3.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -4.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -4.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318   -3.3009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -5.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -6.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -6.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -7.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -8.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4015   -3.2839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1177   -2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6511   -1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826   -0.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2255   -2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382   -2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7549   -1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359   -3.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 20  1  0
 19 16  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 26 25  1  0
 27 26  1  0
 25 27  1  0
 18 25  1  0
 17 28  2  0
M  END
> <activity_id>
12683167

> <molregno>
1524498

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2334845

> <full_mwt>
381.48

> <full_molformula>
C21H27N5O2

> <canonical_smiles>
O=c1n(Cc2nc3c(n2CCCCO)CCCC3)c2cnccc2n1C1CC1

> <curated_values>
4.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    8.7836   -2.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  5  6  1  0
  1  7  1  0
  3  8  1  0
  8  9  1  0
  9 13  1  0
 12 10  1  0
 10 11  1  0
 11  9  1  0
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 14 15  2  0
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 17 12  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 24 23  1  0
 25 24  1  0
 23 25  1  0
 10 23  1  0
 11 26  2  0
M  END
> <activity_id>
12683166

> <molregno>
1524499

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2334846

> <full_mwt>
396.28

> <full_molformula>
C17H19Cl2N5O2

> <canonical_smiles>
O=c1n(Cc2nc(Cl)c(Cl)n2CCCCO)c2cnccc2n1C1CC1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  6  7  1  0
  7 11  1  0
 10  8  1  0
  8  9  1  0
  9  7  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 22 21  1  0
 23 22  1  0
 21 23  1  0
  8 21  1  0
  9 24  2  0
  5 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <activity_id>
12683165

> <molregno>
1524500

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2331590

> <full_mwt>
371.44

> <full_molformula>
C19H25N5O3

> <canonical_smiles>
COCc1cn(CCCCO)c(Cn2c(=O)n(C3CC3)c3ccncc32)n1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 10  7  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
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 18 17  1  0
 16 18  1  0
  9 16  1  0
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  1 20  1  0
 21 22  1  0
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  5 21  1  0
 22 24  1  0
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 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <activity_id>
12683164

> <molregno>
1524501

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2334847

> <full_mwt>
399.45

> <full_molformula>
C20H25N5O4

> <canonical_smiles>
COC(=O)c1nc(Cn2c(=O)n(C3CC3)c3ccncc32)n(CCCCO)c1C

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    1.0196  -24.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
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 21 22  1  0
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 23 18  1  0
 17 24  1  0
 24 25  1  0
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 13 27  1  0
M  END
> <activity_id>
12683202

> <molregno>
1524503

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2334849

> <full_mwt>
364.45

> <full_molformula>
C21H24N4O2

> <canonical_smiles>
CC(C)n1nc(Cn2nc3ccccc3c2OCCCO)c2ccccc21

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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   22.3633  -19.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  4  1  2  0
  5  6  1  0
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 20 21  2  0
 21 22  1  0
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 23 18  1  0
 17 24  1  0
 24 25  1  0
 24 26  1  0
M  END
> <activity_id>
12683200

> <molregno>
1524505

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2334851

> <full_mwt>
348.45

> <full_molformula>
C21H24N4O

> <canonical_smiles>
CC(C)n1nc(Cn2nc3ccccc3c2CCCO)c2ccccc21

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 19  1  0
 18 15  1  0
 18 19  2  0
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 23 18  1  0
 17 24  1  0
 24 25  1  0
 24 26  1  0
 13 27  1  0
  9 28  2  0
M  END
> <activity_id>
12683199

> <molregno>
1524506

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2334852

> <full_mwt>
378.48

> <full_molformula>
C22H26N4O2

> <canonical_smiles>
CC(C)n1nc(Cn2c(=O)c3ccccc3n2CCCCO)c2ccccc21

> <curated_values>
32.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    8.5093  -32.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
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 17 19  1  0
 18 15  1  0
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 21 22  1  0
 22 23  2  0
 23 18  1  0
 17 24  1  0
 24 25  1  0
 24 26  1  0
 13 27  1  0
M  END
> <activity_id>
12683198

> <molregno>
1524507

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2334853

> <full_mwt>
366.51

> <full_molformula>
C22H30N4O

> <canonical_smiles>
CC(C)n1nc(Cn2nc3c(c2CCCCO)CCCC3)c2ccccc21

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   12.4915  -10.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1602  -12.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0
  1  2  2  0
  2  3  1  0
  3  5  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
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 12 13  1  0
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 15 16  1  0
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 18 20  1  0
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 24 19  1  0
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 28  3  1  0
M  END
> <activity_id>
12683196

> <molregno>
1524867

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2335210

> <full_mwt>
377.49

> <full_molformula>
C22H27N5O

> <canonical_smiles>
CC(C)n1nc(CCn2nc(CCCCO)c3ccccc32)c2cnccc21

> <curated_values>
8.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  4  1  1  0
  1  2  2  0
  2  3  1  0
  3  5  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  2 10  1  0
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 14 15  1  0
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 23 18  1  0
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 24 26  1  0
 14 27  1  0
 27  3  1  0
M  END
> <activity_id>
12683195

> <molregno>
1524868

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2335211

> <full_mwt>
363.46

> <full_molformula>
C21H25N5O

> <canonical_smiles>
CC(C)n1nc(CCn2c(CCCO)nc3ccccc32)c2cnccc21

> <curated_values>
26.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  1  2  2  0
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  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
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 12 11  1  0
 13 12  1  0
 11 13  1  0
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 18 19  1  0
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 25 20  1  0
 17 20  1  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 28  2  0
 30 33  1  0
M  END
> <activity_id>
12683194

> <molregno>
1524869

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2335212

> <full_mwt>
441.5

> <full_molformula>
C24H23N7O2

> <canonical_smiles>
Cc1cc(CCn2cc(-c3cccnc3)nc2Cn2c(=O)n(C3CC3)c3ccncc32)no1

> <curated_values>
4.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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  3  4  2  0
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  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 12 11  1  0
 13 12  1  0
 11 13  1  0
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 16 17  1  0
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 25 20  1  0
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 33 28  1  0
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M  END
> <activity_id>
12683193

> <molregno>
1524870

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2335213

> <full_mwt>
451.53

> <full_molformula>
C26H25N7O

> <canonical_smiles>
Cc1ccc(CCn2cc(-c3cccnc3)nc2Cn2c(=O)n(C3CC3)c3ccncc32)cn1

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   27.1226   -8.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 28  1  0
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M  END
> <activity_id>
12683192

> <molregno>
1524871

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2335214

> <full_mwt>
441.5

> <full_molformula>
C24H23N7O2

> <canonical_smiles>
Cc1cc(CCn2cc(-c3cccnc3)nc2Cn2c(=O)n(C3CC3)c3ccncc32)on1

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
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M  END
> <activity_id>
12683190

> <molregno>
1524873

> <standard_relation>
<

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2335216

> <full_mwt>
404.47

> <full_molformula>
C22H24N6O2

> <canonical_smiles>
O=c1n(Cc2nc(-c3cccnc3)cn2CCCCO)c2cnccc2n1C1CC1

> <curated_values>
2.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
12683188

> <molregno>
1524875

> <standard_relation>
<

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2335218

> <full_mwt>
405.46

> <full_molformula>
C21H23N7O2

> <canonical_smiles>
O=c1n(Cc2nc(-c3ncccn3)cn2CCCCO)c2cnccc2n1C1CC1

> <curated_values>
2.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683187

> <molregno>
1524876

> <standard_relation>
<

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2335219

> <full_mwt>
404.47

> <full_molformula>
C22H24N6O2

> <canonical_smiles>
O=c1n(Cc2nc(-c3ccccn3)cn2CCCCO)c2cnccc2n1C1CC1

> <curated_values>
2.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683168

> <molregno>
1524878

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2335221

> <full_mwt>
410.5

> <full_molformula>
C20H22N6O2S

> <canonical_smiles>
O=c1n(Cc2nc(-c3nccs3)cn2CCCCO)c2cnccc2n1C1CC1

> <curated_values>
4.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683185

> <molregno>
1524878

> <standard_relation>
<

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2335221

> <full_mwt>
410.5

> <full_molformula>
C20H22N6O2S

> <canonical_smiles>
O=c1n(Cc2nc(-c3nccs3)cn2CCCCO)c2cnccc2n1C1CC1

> <curated_values>
2.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
12683172

> <molregno>
1524881

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2335224

> <full_mwt>
477.57

> <full_molformula>
C26H31N5O4

> <canonical_smiles>
COC(=O)N1CCC(n2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)CC1

> <curated_values>
36.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   17.5092   -2.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6036   -3.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9308   -5.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2534   -3.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  3  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 17 14  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 15 23  2  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 16 24  1  0
 30 31  1  0
 30 32  2  0
 27 30  1  0
 31 33  1  0
M  END
> <activity_id>
12683171

> <molregno>
1524882

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2335225

> <full_mwt>
456.55

> <full_molformula>
C23H32N6O4

> <canonical_smiles>
COC(=O)N1CCC(n2c(=O)n(Cc3nc(C)c(C)n3CCCCO)c3cnccc32)CC1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    2.8679  -16.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283  -17.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  5  1  0
  4  1  1  0
  4  5  2  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  3  6  1  0
 12 13  1  0
 12 14  2  0
  9 12  1  0
 13 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 18 21  1  0
 20 19  1  0
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 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <activity_id>
12683170

> <molregno>
1524883

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2335226

> <full_mwt>
411.51

> <full_molformula>
C22H29N5O3

> <canonical_smiles>
COC(=O)N1CCC(n2ccc(Cc3nc4ccccc4n3CCCCO)n2)CC1

> <curated_values>
6.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.4246  -14.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5248  -10.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7927  -11.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  2  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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 10  5  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  2  0
 19 22  1  0
 22 24  1  0
M  END
> <activity_id>
12683169

> <molregno>
1524884

> <standard_relation>
=

> <pubmed_id>
23265891

> <chembl_id>
CHEMBL2335227

> <full_mwt>
329.44

> <full_molformula>
C19H27N3O2

> <canonical_smiles>
CC(=O)N1CCC(Cn2nc3ccccc3c2CCCCO)CC1

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   22.2416   -3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4955   -4.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5320   -3.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0122   -2.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 13  1  0
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 20 21  1  0
 21 22  1  0
 21 23  2  0
M  END
> <activity_id>
12724933

> <molregno>
1529926

> <standard_relation>
=

> <pubmed_id>
23453070

> <chembl_id>
CHEMBL2348091

> <full_mwt>
347.42

> <full_molformula>
C15H13N3O3S2

> <canonical_smiles>
O=C(O)CCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccn1

> <curated_values>
5.55

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   22.2416   -3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1659   -4.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5320   -3.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 17 13  1  0
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M  END
> <activity_id>
12724933

> <molregno>
1529926

> <standard_relation>
=

> <pubmed_id>
23453070

> <chembl_id>
CHEMBL2348091

> <full_mwt>
347.42

> <full_molformula>
C15H13N3O3S2

> <canonical_smiles>
O=C(O)CCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccn1

> <curated_values>
5.55

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   15.6087  -14.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1469  -15.4148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8548  -15.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8506  -14.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1424  -13.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006  -16.1109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 17  1  0
  4 23  1  0
M  END
> <activity_id>
12715794

> <molregno>
1531315

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349466

> <full_mwt>
308.39

> <full_molformula>
C18H20N4O

> <canonical_smiles>
CC1(C)Cc2ccc(-c3cncnc3)cc2C2(COC(N)=N2)C1

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   15.6087  -14.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9483  -14.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2020  -15.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0192  -15.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2705  -14.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8993  -12.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4845  -12.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0780  -12.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8993  -13.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6087  -12.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3181  -12.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7312  -13.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1469  -15.4148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8548  -15.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8506  -14.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1424  -13.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006  -16.1109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 17  1  0
  4 23  1  0
M  END
> <activity_id>
12715794

> <molregno>
1531315

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349466

> <full_mwt>
308.39

> <full_molformula>
C18H20N4O

> <canonical_smiles>
CC1(C)Cc2ccc(-c3cncnc3)cc2C2(COC(N)=N2)C1

> <curated_values>
27.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   22.8602  -14.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1957  -15.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4494  -16.0295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2708  -16.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5220  -15.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1508  -13.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7360  -12.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3295  -13.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1508  -14.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8602  -13.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5696  -13.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5680  -14.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2723  -14.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9827  -14.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9803  -13.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6942  -15.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4056  -15.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1180  -15.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1146  -14.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4026  -14.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4060  -16.8187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
 22 26  1  0
M  END
> <activity_id>
12714576

> <molregno>
1531316

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349467

> <full_mwt>
370.84

> <full_molformula>
C19H19ClN4O2

> <canonical_smiles>
CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   22.8602  -14.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1957  -15.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4494  -16.0295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2708  -16.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5220  -15.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1508  -13.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7360  -12.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3295  -13.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1508  -14.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8602  -13.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5696  -13.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5680  -14.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2723  -14.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9827  -14.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4026  -14.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4060  -16.8187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
 22 26  1  0
M  END
> <activity_id>
12714576

> <molregno>
1531316

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349467

> <full_mwt>
370.84

> <full_molformula>
C19H19ClN4O2

> <canonical_smiles>
CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N

> <curated_values>
15.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.7771  -20.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168  -21.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704  -21.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877  -21.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389  -21.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6612  -18.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547  -19.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3072  -23.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
 26 27  3  0
 22 26  1  0
M  END
> <activity_id>
12714575

> <molregno>
1531317

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349468

> <full_mwt>
358.45

> <full_molformula>
C22H22N4O

> <canonical_smiles>
CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    6.3067  -22.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3072  -23.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
 26 27  3  0
 22 26  1  0
M  END
> <activity_id>
12714575

> <molregno>
1531317

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349468

> <full_mwt>
358.45

> <full_molformula>
C22H22N4O

> <canonical_smiles>
CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N

> <curated_values>
17.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   10.1030  -20.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4385  -21.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6453  -20.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6422  -19.7073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
 25 26  1  0
M  END
> <activity_id>
12714574

> <molregno>
1531318

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349469

> <full_mwt>
352.41

> <full_molformula>
C20H21FN4O

> <canonical_smiles>
CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cccnc4F)cc32)N=C1N

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   10.1030  -20.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4385  -21.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6453  -20.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6422  -19.7073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
 25 26  1  0
M  END
> <activity_id>
12714574

> <molregno>
1531318

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349469

> <full_mwt>
352.41

> <full_molformula>
C20H21FN4O

> <canonical_smiles>
CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cccnc4F)cc32)N=C1N

> <curated_values>
18.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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   15.6690  -18.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625  -19.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3355  -20.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
M  END
> <activity_id>
12714573

> <molregno>
1531319

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349470

> <full_mwt>
335.41

> <full_molformula>
C19H21N5O

> <canonical_smiles>
CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)N=C1N

> <curated_values>
5.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   16.7932  -20.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1287  -21.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6690  -18.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625  -19.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0838  -20.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3355  -20.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
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 13 14  2  0
 14 15  1  0
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 20 21  2  0
 21 22  1  0
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 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
M  END
> <activity_id>
12714573

> <molregno>
1531319

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349470

> <full_mwt>
335.41

> <full_molformula>
C19H21N5O

> <canonical_smiles>
CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)N=C1N

> <curated_values>
5.4

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0
 19 20  2  0
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 22 17  1  0
 14 17  1  0
  4 23  1  0
M  END
> <activity_id>
12714572

> <molregno>
1531320

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349471

> <full_mwt>
308.39

> <full_molformula>
C18H20N4O

> <canonical_smiles>
CC1(C)Cc2ccc(-c3cncnc3)cc2[C@@]2(COC(N)=N2)C1

> <curated_values>
26.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    2.1044  -28.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
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 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
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  4 23  1  0
M  END
> <activity_id>
12714572

> <molregno>
1531320

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349471

> <full_mwt>
308.39

> <full_molformula>
C18H20N4O

> <canonical_smiles>
CC1(C)Cc2ccc(-c3cncnc3)cc2[C@@]2(COC(N)=N2)C1

> <curated_values>
26.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   11.3591  -15.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6447  -14.9555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2367  -17.4165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
 24 26  1  0
 22 27  1  0
M  END
> <activity_id>
12715799

> <molregno>
1531321

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349472

> <full_mwt>
403.91

> <full_molformula>
C20H19ClFN3OS

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   10.6973  -15.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0328  -15.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1666  -14.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879  -14.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6973  -13.7354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4067  -14.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6447  -14.9555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2367  -17.4165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
 24 26  1  0
 22 27  1  0
M  END
> <activity_id>
12715799

> <molregno>
1531321

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349472

> <full_mwt>
403.91

> <full_molformula>
C20H19ClFN3OS

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N

> <curated_values>
11.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
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 11 10  1  0
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 20 21  2  0
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 23 24  1  0
 24 25  2  0
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 26 27  3  0
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M  END
> <activity_id>
12715798

> <molregno>
1531324

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349475

> <full_mwt>
358.45

> <full_molformula>
C22H22N4O

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 20 21  2  0
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M  END
> <activity_id>
12715798

> <molregno>
1531324

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349475

> <full_mwt>
358.45

> <full_molformula>
C22H22N4O

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N

> <curated_values>
15.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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   13.9548  -20.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9518  -19.9962    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
 25 26  1  0
M  END
> <activity_id>
12715796

> <molregno>
1531325

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349476

> <full_mwt>
352.41

> <full_molformula>
C20H21FN4O

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccnc4F)cc32)N=C1N

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   10.4125  -21.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9518  -19.9962    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
 25 26  1  0
M  END
> <activity_id>
12715796

> <molregno>
1531325

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349476

> <full_mwt>
352.41

> <full_molformula>
C20H21FN4O

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccnc4F)cc32)N=C1N

> <curated_values>
22.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   23.9416  -20.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2771  -21.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5307  -22.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3521  -22.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2322  -19.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8174  -18.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1959  -20.8915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4839  -20.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4874  -22.9477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
 22 26  1  0
M  END
> <activity_id>
12715797

> <molregno>
1531327

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349478

> <full_mwt>
368.87

> <full_molformula>
C20H21ClN4O

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cncc(Cl)c4)cc32)N=C1N

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   23.9416  -20.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2771  -21.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5307  -22.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2322  -19.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8174  -18.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4109  -19.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7760  -20.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4839  -20.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4874  -22.9477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
 22 26  1  0
M  END
> <activity_id>
12715797

> <molregno>
1531327

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349478

> <full_mwt>
368.87

> <full_molformula>
C20H21ClN4O

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cncc(Cl)c4)cc32)N=C1N

> <curated_values>
27.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    9.5912  -27.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267  -27.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803  -28.3740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017  -28.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2530  -27.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0605  -25.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8455  -27.1071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1335  -26.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
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 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
M  END
> <activity_id>
12715795

> <molregno>
1531329

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349480

> <full_mwt>
335.41

> <full_molformula>
C19H21N5O

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)N=C1N

> <curated_values>
5.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    9.5912  -27.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267  -27.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803  -28.3740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017  -28.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2530  -27.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818  -25.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670  -25.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0605  -25.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818  -26.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5912  -25.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3006  -25.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2990  -26.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0032  -27.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7137  -26.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7113  -25.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0024  -25.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450  -27.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7010  -29.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4872  -29.0374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4257  -27.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4251  -27.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1366  -28.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8490  -27.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8455  -27.1071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1335  -26.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
M  END
> <activity_id>
12715795

> <molregno>
1531329

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349480

> <full_mwt>
335.41

> <full_molformula>
C19H21N5O

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)N=C1N

> <curated_values>
5.3

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    8.0517  -16.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054  -17.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1226  -17.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3739  -16.5013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0068  -14.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962  -14.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896  -14.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0068  -15.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7121  -14.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4174  -14.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158  -15.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200  -16.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263  -15.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239  -14.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5342  -16.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5337  -16.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2410  -17.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9492  -16.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9458  -16.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2379  -15.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2414  -18.0652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6516  -15.6054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
 22 26  1  0
 24 27  1  0
M  END
> <activity_id>
12715801

> <molregno>
1531339

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349490

> <full_mwt>
387.84

> <full_molformula>
C20H19ClFN3O2

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N

> <curated_values>
37.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.7121  -16.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517  -16.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054  -17.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1226  -17.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3739  -16.5013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0068  -14.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962  -14.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896  -14.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0068  -15.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7121  -14.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4174  -14.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158  -15.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200  -16.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8239  -14.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6040  -17.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5342  -16.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5337  -16.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2410  -17.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9492  -16.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9458  -16.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2379  -15.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2414  -18.0652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6516  -15.6054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
 22 26  1  0
 24 27  1  0
M  END
> <activity_id>
12715801

> <molregno>
1531339

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349490

> <full_mwt>
387.84

> <full_molformula>
C20H19ClFN3O2

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N

> <curated_values>
37.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   10.3878   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232   -3.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9769   -4.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7983   -4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0495   -3.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   -1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2636   -1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8570   -1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   -2.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3878   -1.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972   -1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0956   -2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7998   -3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5102   -2.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5079   -1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7989   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9415   -3.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4975   -5.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2838   -5.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2222   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217   -3.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9331   -4.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6455   -3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6421   -3.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9301   -2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9335   -5.1304    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
 22 26  1  0
M  END
> <activity_id>
12715800

> <molregno>
1531353

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349504

> <full_mwt>
370.84

> <full_molformula>
C19H19ClN4O2

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   10.3878   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232   -3.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9769   -4.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7983   -4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0495   -3.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   -1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2636   -1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8570   -1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   -2.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3878   -1.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972   -1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0956   -2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7998   -3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5102   -2.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5079   -1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7989   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9415   -3.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2838   -5.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2222   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217   -3.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6455   -3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6421   -3.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9301   -2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9335   -5.1304    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  7  6  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  9  1  1  0
  1 12  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  2  0
  3 18  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14 20  1  0
 22 26  1  0
M  END
> <activity_id>
12715800

> <molregno>
1531353

> <standard_relation>
=

> <pubmed_id>
23537249

> <chembl_id>
CHEMBL2349504

> <full_mwt>
370.84

> <full_molformula>
C19H19ClN4O2

> <canonical_smiles>
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N

> <curated_values>
23.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 88 88  0  0  1  0  0  0  0  0999 V2000
    0.4868   -0.9652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431   -1.9844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
18940812

> <molregno>
1544465

> <standard_relation>
=

> <pubmed_id>
30395703

> <chembl_id>
CHEMBL2370014

> <full_mwt>
1218.63

> <full_molformula>
C62H111N11O13

> <canonical_smiles>
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
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   24.1599   -8.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4098   -7.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2373   -9.6725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
  1 11  1  0
  2 12  1  0
M  END
> <activity_id>
19142581

> <molregno>
1557348

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL2375520

> <full_mwt>
204.01

> <full_molformula>
C7H3Cl2NO2

> <canonical_smiles>
Oc1noc2cc(Cl)c(Cl)cc12

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  3  2  2  0
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  6  7  2  0
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 13 14  2  0
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 12 13  1  0
  5 19  1  0
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 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
  6 23  1  0
 26 28  1  0
M  END
> <activity_id>
13301929

> <molregno>
1559982

> <standard_relation>
=

> <pubmed_id>
23634759

> <chembl_id>
CHEMBL2380582

> <full_mwt>
397.46

> <full_molformula>
C19H19N5O3S

> <canonical_smiles>
CCOc1cc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2cc1-c1cnn(C)c1

> <curated_values>
0.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    6.6216  -26.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8806  -28.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705  -28.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1698  -29.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764  -29.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853  -29.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5876  -28.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
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 17 18  2  0
 18 13  1  0
 12 13  1  0
  5 19  1  0
 15  2  1  0
  2 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 21  2  0
  6 21  1  0
 24 26  1  0
 19 27  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <activity_id>
13301927

> <molregno>
1559986

> <standard_relation>
=

> <pubmed_id>
23634759

> <chembl_id>
CHEMBL2380586

> <full_mwt>
450.57

> <full_molformula>
C23H26N6O2S

> <canonical_smiles>
Cn1cc(-c2cc3[nH]nc(-c4cccc(S(N)(=O)=O)c4)c3cc2NC2CCCCC2)cn1

> <curated_values>
2.69

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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   15.6747  -27.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9633  -26.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0792  -28.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0255  -29.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  2 16  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
  3 17  1  0
 20 22  1  0
 16 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <activity_id>
13301926

> <molregno>
1559987

> <standard_relation>
=

> <pubmed_id>
23634759

> <chembl_id>
CHEMBL2380587

> <full_mwt>
428.54

> <full_molformula>
C25H28N6O

> <canonical_smiles>
CC(=O)Nc1cccc(-c2n[nH]c3cc(-c4cnn(C)c4)c(NC4CCCCC4)cc23)c1

> <curated_values>
20.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    5.6919   -8.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 27 28  1  0
 28 25  1  0
 24 29  1  0
 29 16  2  0
 29 20  1  0
M  END
> <activity_id>
13306613

> <molregno>
1560592

> <standard_relation>
=

> <pubmed_id>
23651455

> <chembl_id>
CHEMBL2381186

> <full_mwt>
389.46

> <full_molformula>
C21H23N7O

> <canonical_smiles>
COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)c(C)c1

> <curated_values>
42.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 10  5  2  0
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 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 27  1  0
M  END
> <activity_id>
13306612

> <molregno>
1560594

> <standard_relation>
=

> <pubmed_id>
23651455

> <chembl_id>
CHEMBL2381188

> <full_mwt>
431.4

> <full_molformula>
C20H17F4N7

> <canonical_smiles>
Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC(F)C3)ncnn12

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <activity_id>
13306614

> <molregno>
1560598

> <standard_relation>
=

> <pubmed_id>
23651455

> <chembl_id>
CHEMBL2381192

> <full_mwt>
413.41

> <full_molformula>
C20H18F3N7

> <canonical_smiles>
Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cc1

> <curated_values>
21.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  5  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5 11  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
 13 15  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <activity_id>
13312317

> <molregno>
1560781

> <standard_relation>
=

> <pubmed_id>
23540645

> <chembl_id>
CHEMBL2381373

> <full_mwt>
422.51

> <full_molformula>
C21H22N6O2S

> <canonical_smiles>
CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CCO)c3)ccc1-2

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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    2.1527   -9.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7467  -18.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
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  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 17 18  2  0
 18 19  1  0
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 20 12  1  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
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 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <activity_id>
19142601

> <molregno>
1561238

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL2381825

> <full_mwt>
457.53

> <full_molformula>
C27H27N3O4

> <canonical_smiles>
CCCC(Oc1ccc(-n2cc3ccccc3n2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1

> <curated_values>
9.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.7569  -28.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709  -29.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699  -30.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859  -28.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985  -29.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130  -28.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
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 21 24  1  0
  1 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 22 35  1  0
 20 36  1  0
M  END
> <activity_id>
19142630

> <molregno>
1561261

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL2381848

> <full_mwt>
503.52

> <full_molformula>
C26H28F3N3O4

> <canonical_smiles>
CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1

> <curated_values>
8.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7700  -21.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  4 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 13 14  2  0
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M  END
> <activity_id>
13298440

> <molregno>
1561833

> <standard_relation>
=

> <pubmed_id>
23628336

> <chembl_id>
CHEMBL2382414

> <full_mwt>
422.37

> <full_molformula>
C18H17F3N6O3

> <canonical_smiles>
N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OCC(F)(F)F)CC2)nc1

> <curated_values>
32.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7700  -21.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  3  0
 24 25  1  0
  1 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <activity_id>
13298440

> <molregno>
1561833

> <standard_relation>
=

> <pubmed_id>
23628336

> <chembl_id>
CHEMBL2382414

> <full_mwt>
422.37

> <full_molformula>
C18H17F3N6O3

> <canonical_smiles>
N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OCC(F)(F)F)CC2)nc1

> <curated_values>
32.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 27 30  1  0
 10 31  1  0
  6 32  1  0
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M  END
> <activity_id>
13298438

> <molregno>
1561834

> <standard_relation>
=

> <pubmed_id>
23628336

> <chembl_id>
CHEMBL2382415

> <full_mwt>
448.41

> <full_molformula>
C20H19F3N6O3

> <canonical_smiles>
N#Cc1cnccc1COc1cnc(N2CC3CCC(C2)N3C(=O)OCC(F)(F)F)nc1

> <curated_values>
25.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13298438

> <molregno>
1561834

> <standard_relation>
=

> <pubmed_id>
23628336

> <chembl_id>
CHEMBL2382415

> <full_mwt>
448.41

> <full_molformula>
C20H19F3N6O3

> <canonical_smiles>
N#Cc1cnccc1COc1cnc(N2CC3CCC(C2)N3C(=O)OCC(F)(F)F)nc1

> <curated_values>
25.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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   18.0621  -11.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 18 22  1  0
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M  END
> <activity_id>
15075051

> <molregno>
1563182

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL2386416

> <full_mwt>
307.35

> <full_molformula>
C19H17NO3

> <canonical_smiles>
O=C1/C(=C/c2cccc(O)c2)CNC/C1=C\c1cccc(O)c1

> <curated_values>
21.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 18 22  1  0
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M  END
> <activity_id>
15075051

> <molregno>
1563182

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL2386416

> <full_mwt>
307.35

> <full_molformula>
C19H17NO3

> <canonical_smiles>
O=C1/C(=C/c2cccc(O)c2)CNC/C1=C\c1cccc(O)c1

> <curated_values>
21.9

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    6.0054  -16.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2469  -16.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0407  -16.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143  -15.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  5  8  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
  3 15  2  0
 11 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  0
 20 28  1  0
 28 29  1  0
M  END
> <activity_id>
15075050

> <molregno>
1563184

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL2386418

> <full_mwt>
395.46

> <full_molformula>
C23H25NO5

> <canonical_smiles>
COc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC

> <curated_values>
22.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.3353  -17.6902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137  -17.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880  -16.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838  -16.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054  -16.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312  -17.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581  -15.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4530  -16.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5270  -15.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2469  -16.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5784  -17.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6049  -18.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922  -17.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723  -17.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407  -16.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143  -15.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  5  8  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
  3 15  2  0
 11 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  0
 20 28  1  0
 28 29  1  0
M  END
> <activity_id>
15075050

> <molregno>
1563184

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL2386418

> <full_mwt>
395.46

> <full_molformula>
C23H25NO5

> <canonical_smiles>
COc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC

> <curated_values>
22.2

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   32.1529  -23.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8646  -23.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5805  -23.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5804  -22.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3651  -23.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8498  -22.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3650  -22.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1528  -22.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8597  -21.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6834  -21.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8676  -20.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5398  -21.7430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2578  -20.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4499  -20.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0567  -20.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6301  -20.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4086  -19.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6081  -19.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0292  -19.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6249  -20.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8571  -19.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4293  -20.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 10  1  6
 11 14  1  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
 16 22  1  1
M  END
> <activity_id>
13330788

> <molregno>
1563395

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386627

> <full_mwt>
300.36

> <full_molformula>
C16H20N4O2

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1

> <curated_values>
1.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.9994  -30.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111  -30.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269  -30.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268  -29.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116  -30.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963  -29.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114  -29.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993  -29.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061  -29.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299  -28.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141  -28.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862  -28.9262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4714  -27.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8319  -25.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6310  -26.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 10  1  6
 11 14  1  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
 17 22  1  1
 22 23  1  0
M  END
> <activity_id>
13330787

> <molregno>
1563396

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386628

> <full_mwt>
314.39

> <full_molformula>
C17H22N4O2

> <canonical_smiles>
CO[C@H]1CC[C@H](n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)CC1

> <curated_values>
6.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.9746  -30.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6863  -31.1336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4021  -30.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4020  -29.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1869  -30.9738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714  -30.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1867  -29.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9745  -29.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6813  -29.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5051  -28.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6892  -28.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0796  -28.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2715  -27.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8783  -28.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4518  -27.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8509  -27.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4465  -27.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8070  -26.3218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9823  -26.1409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9606  -25.1420    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7627  -25.3460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 10  1  6
 11 14  1  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
 17 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <activity_id>
13330717

> <molregno>
1563397

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386629

> <full_mwt>
381.4

> <full_molformula>
C18H22F3N5O

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)(F)F)CC1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
13330786

> <molregno>
1563397

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386629

> <full_mwt>
381.4

> <full_molformula>
C18H22F3N5O

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)(F)F)CC1

> <curated_values>
6.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
13330785

> <molregno>
1563398

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386630

> <full_mwt>
363.41

> <full_molformula>
C18H23F2N5O

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)F)CC1

> <curated_values>
2.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
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 12  8  1  0
 13 10  1  1
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 20 13  1  0
 18 21  1  1
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 23 26  1  0
M  END
> <activity_id>
13330716

> <molregno>
1563400

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2385096

> <full_mwt>
367.38

> <full_molformula>
C17H20F3N5O

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  8  1  1  0
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  3  4  2  0
  4  9  1  0
  3  5  1  0
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  7  4  1  0
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 13 10  1  1
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M  END
> <activity_id>
13330784

> <molregno>
1563400

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2385096

> <full_mwt>
367.38

> <full_molformula>
C17H20F3N5O

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13330783

> <molregno>
1563401

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386632

> <full_mwt>
367.38

> <full_molformula>
C17H20F3N5O

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)(F)F)C1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   12.9076   -7.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6195   -7.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3352   -7.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3351   -6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1200   -7.3110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6045   -6.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1198   -5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9075   -6.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6144   -5.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4382   -5.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6223   -4.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2945   -5.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0127   -4.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046   -4.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8114   -4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3849   -4.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1634   -3.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3629   -3.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7839   -3.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3797   -4.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6118   -3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7374   -2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3141   -2.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 10  1  6
 11 14  1  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
 22 23  3  0
 17 22  1  1
M  END
> <activity_id>
13330715

> <molregno>
1563402

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386633

> <full_mwt>
309.37

> <full_molformula>
C17H19N5O

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](C#N)CC1

> <curated_values>
4.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   12.9076   -7.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6195   -7.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3352   -7.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3351   -6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1200   -7.3110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6045   -6.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1198   -5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9075   -6.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6144   -5.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4382   -5.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6223   -4.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2945   -5.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0127   -4.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046   -4.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8114   -4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3849   -4.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1634   -3.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3629   -3.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7839   -3.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3797   -4.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6118   -3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7374   -2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3141   -2.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 10  1  6
 11 14  1  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
 22 23  3  0
 17 22  1  1
M  END
> <activity_id>
13330782

> <molregno>
1563402

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386633

> <full_mwt>
309.37

> <full_molformula>
C17H19N5O

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](C#N)CC1

> <curated_values>
2.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   19.2785   -7.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9902   -7.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7060   -7.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   -6.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4907   -7.3402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9753   -6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4905   -6.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2784   -6.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9852   -5.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8090   -5.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9931   -4.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6653   -5.7185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3834   -4.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5754   -4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1822   -4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7556   -4.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5342   -3.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7337   -3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1548   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7504   -4.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9827   -3.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1082   -2.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6850   -2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 10  1  6
 11 14  1  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
 22 23  3  0
 17 22  1  6
M  END
> <activity_id>
13330781

> <molregno>
1563403

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386634

> <full_mwt>
309.37

> <full_molformula>
C17H19N5O

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](C#N)CC1

> <curated_values>
4.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   26.3312   -6.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0362   -7.0823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7453   -6.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7452   -5.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5225   -6.9241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0026   -6.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5224   -5.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3311   -5.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0313   -5.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8567   -4.6526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0486   -4.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7239   -5.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4257   -4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6348   -3.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2170   -4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7850   -3.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5656   -2.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7727   -2.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1992   -3.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8176   -3.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0382   -3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1342   -2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9261   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7146   -2.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 10  1  6
 11 14  1  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
 17 22  1  1
 22 23  1  0
 23 24  3  0
M  END
> <activity_id>
13330714

> <molregno>
1563404

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386635

> <full_mwt>
323.4

> <full_molformula>
C18H21N5O

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1

> <curated_values>
4.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   26.3312   -6.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0362   -7.0823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7453   -6.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7452   -5.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5225   -6.9241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0026   -6.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5224   -5.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3311   -5.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0313   -5.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8567   -4.6526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0486   -4.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7239   -5.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4257   -4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6348   -3.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2170   -4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7850   -3.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5656   -2.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7727   -2.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1992   -3.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8176   -3.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0382   -3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1342   -2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9261   -2.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7146   -2.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 10  1  6
 11 14  1  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
 17 22  1  1
 22 23  1  0
 23 24  3  0
M  END
> <activity_id>
13330780

> <molregno>
1563404

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386635

> <full_mwt>
323.4

> <full_molformula>
C18H21N5O

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1

> <curated_values>
3.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   34.8780   -7.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5897   -7.7332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3056   -7.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3055   -6.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0902   -7.5734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.5749   -6.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0901   -6.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8779   -6.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5848   -6.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4085   -5.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5927   -5.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2649   -5.9517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9829   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1749   -4.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7818   -4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3552   -4.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1337   -3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3332   -3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7543   -3.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.0833   -2.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6564   -1.9442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 10  1  6
 11 14  1  0
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 17 18  1  0
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 14 20  1  0
 14 21  1  6
 17 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  3  0
M  END
> <activity_id>
13330713

> <molregno>
1563405

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386636

> <full_mwt>
337.43

> <full_molformula>
C19H23N5O

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1

> <curated_values>
9.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   39.6564   -1.9442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
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 11 12  2  0
 12  8  1  0
 13 10  1  6
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 14 20  1  0
 14 21  1  6
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 22 23  1  0
 23 24  1  0
 24 25  3  0
M  END
> <activity_id>
13330779

> <molregno>
1563405

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386636

> <full_mwt>
337.43

> <full_molformula>
C19H23N5O

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1

> <curated_values>
4.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
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 12  8  1  0
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 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
M  END
> <activity_id>
13330799

> <molregno>
1563406

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386637

> <full_mwt>
270.34

> <full_molformula>
C15H18N4O

> <canonical_smiles>
OCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   30.6029   -4.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.6755   -1.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12  8  1  0
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
M  END
> <activity_id>
13330798

> <molregno>
1563407

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386638

> <full_mwt>
284.36

> <full_molformula>
C16H20N4O

> <canonical_smiles>
OCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.5542  -10.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  3  5  1  0
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 12  8  1  0
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 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  6
 14 21  1  0
M  END
> <activity_id>
13330797

> <molregno>
1563409

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386640

> <full_mwt>
284.36

> <full_molformula>
C16H20N4O

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    8.4408   -7.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
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  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  5  1  0
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 10 11  1  0
 11 12  1  0
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 13  9  1  0
 11 14  1  0
 12  1  1  0
 14 15  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
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M  END
> <activity_id>
13330796

> <molregno>
1563410

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386641

> <full_mwt>
298.39

> <full_molformula>
C17H22N4O

> <canonical_smiles>
CC(C)(O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   19.5626  -10.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2626   -9.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9552   -8.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6571   -7.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   -7.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4483   -7.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0163   -7.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7969   -6.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4306   -6.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2695   -6.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0490   -7.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8558   -6.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  6
 14 21  1  0
 20 22  1  0
M  END
> <activity_id>
13330795

> <molregno>
1563412

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386643

> <full_mwt>
298.39

> <full_molformula>
C17H22N4O

> <canonical_smiles>
CC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   30.8877  -10.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.3017  -10.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.0788   -9.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.5877   -8.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.5947   -6.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3741   -7.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1809   -5.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  6
 14 21  1  0
 20 22  1  0
M  END
> <activity_id>
13330794

> <molregno>
1563414

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386645

> <full_mwt>
300.36

> <full_molformula>
C16H20N4O2

> <canonical_smiles>
OC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.2736  -17.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786  -18.1392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6572  -13.7849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
 17 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <activity_id>
13330793

> <molregno>
1563415

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386646

> <full_mwt>
367.38

> <full_molformula>
C17H20F3N5O

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1

> <curated_values>
25.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    9.7026  -17.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4076  -17.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1167  -17.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1166  -16.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8939  -17.5682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8713  -12.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4374  -11.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 10 13  1  0
 11 14  1  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  3  0
M  END
> <activity_id>
13330792

> <molregno>
1563416

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386647

> <full_mwt>
338.42

> <full_molformula>
C18H22N6O

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1

> <curated_values>
1.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   19.0613  -15.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6509  -15.6921    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  1  3  1  0
 11  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 12  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10  7  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 13 16  1  0
 14 17  1  0
 16  1  1  0
 16 21  1  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 17 23  1  6
 19 24  1  0
 24 25  1  0
M  END
> <activity_id>
13330791

> <molregno>
1563417

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386648

> <full_mwt>
349.39

> <full_molformula>
C17H21F2N5O

> <canonical_smiles>
CCN1CCC(n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)C(F)(F)C1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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   29.0641  -14.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8615  -14.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  9  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 10  1  6
 11 14  1  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  3  0
M  END
> <activity_id>
13330790

> <molregno>
1563418

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386649

> <full_mwt>
352.4

> <full_molformula>
C18H20N6O2

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC#N)C1

> <curated_values>
0.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
    8.2659  -23.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4780  -22.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7379  -20.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9702  -19.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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  3  5  1  0
  5  6  1  0
  6  7  2  0
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  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 10  1  1
 11 14  1  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
M  END
> <activity_id>
13330718

> <molregno>
1563422

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386653

> <full_mwt>
286.33

> <full_molformula>
C15H18N4O2

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1

> <curated_values>
8.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
    8.2659  -23.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9777  -23.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6935  -23.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6934  -22.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781  -23.4938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9628  -22.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780  -22.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2658  -22.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9727  -22.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1697  -20.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 10  1  1
 11 14  1  0
 13 15  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 14 21  1  6
M  END
> <activity_id>
13330789

> <molregno>
1563422

> <standard_relation>
=

> <pubmed_id>
23659214

> <chembl_id>
CHEMBL2386653

> <full_mwt>
286.33

> <full_molformula>
C15H18N4O2

> <canonical_smiles>
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1

> <curated_values>
7.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.1064  -22.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052  -23.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133  -23.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229  -23.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201  -22.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115  -22.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313  -23.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0884  -17.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848  -16.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11  9  1  0
 12 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
 24 25  3  0
 19 24  1  0
M  END
> <activity_id>
13315770

> <molregno>
1563897

> <standard_relation>
=

> <pubmed_id>
23668484

> <chembl_id>
CHEMBL2387124

> <full_mwt>
375.21

> <full_molformula>
C17H12Cl2N4O2

> <canonical_smiles>
N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.1064  -22.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052  -23.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133  -23.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229  -23.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0884  -17.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848  -16.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11  9  1  0
 12 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
 24 25  3  0
 19 24  1  0
M  END
> <activity_id>
13315770

> <molregno>
1563897

> <standard_relation>
=

> <pubmed_id>
23668484

> <chembl_id>
CHEMBL2387124

> <full_mwt>
375.21

> <full_molformula>
C17H12Cl2N4O2

> <canonical_smiles>
N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1

> <curated_values>
15.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.9986  -30.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974  -31.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7122  -31.9443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5727  -31.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8563  -30.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2710  -27.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1122  -31.5205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  4  5  1  0
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  6  1  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  8 10  2  0
 11  9  1  0
 12 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
 12 24  1  6
M  END
> <activity_id>
13315769

> <molregno>
1563901

> <standard_relation>
=

> <pubmed_id>
23668484

> <chembl_id>
CHEMBL2387127

> <full_mwt>
368.19

> <full_molformula>
C16H12Cl2FN3O2

> <canonical_smiles>
O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2F)c1)c1c(Cl)cccc1Cl

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.9986  -30.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974  -31.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7122  -31.9443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4286  -31.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4258  -30.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7104  -30.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1438  -31.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8575  -31.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5727  -31.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8563  -30.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9878  -32.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992  -31.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7079  -29.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9922  -29.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9898  -28.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2790  -29.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7049  -27.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7027  -26.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9866  -26.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2710  -27.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2765  -27.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654  -28.2457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.4192  -28.2338    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1122  -31.5205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  8 10  2  0
 11  9  1  0
 12 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
 12 24  1  6
M  END
> <activity_id>
13315769

> <molregno>
1563901

> <standard_relation>
=

> <pubmed_id>
23668484

> <chembl_id>
CHEMBL2387127

> <full_mwt>
368.19

> <full_molformula>
C16H12Cl2FN3O2

> <canonical_smiles>
O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2F)c1)c1c(Cl)cccc1Cl

> <curated_values>
20.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.2199  -30.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2188  -30.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9336  -31.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6501  -30.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6471  -30.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9317  -29.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3652  -31.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0790  -30.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7941  -31.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0777  -30.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2093  -31.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6207  -31.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9293  -28.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2136  -28.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2111  -27.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5003  -28.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9263  -27.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9242  -26.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2079  -25.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4922  -26.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979  -27.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866  -27.5678    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6407  -27.5559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3337  -30.8427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017  -25.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982  -24.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  8 10  2  0
 11  9  1  0
 12 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
 12 24  1  6
 25 26  3  0
 19 25  1  0
M  END
> <activity_id>
13315768

> <molregno>
1563995

> <standard_relation>
=

> <pubmed_id>
23668484

> <chembl_id>
CHEMBL2387221

> <full_mwt>
393.2

> <full_molformula>
C17H11Cl2FN4O2

> <canonical_smiles>
N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.2199  -30.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2188  -30.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9336  -31.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6501  -30.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6471  -30.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9317  -29.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3652  -31.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0790  -30.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7941  -31.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0777  -30.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2093  -31.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6207  -31.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9293  -28.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2136  -28.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2111  -27.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5003  -28.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9263  -27.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9242  -26.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2079  -25.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4922  -26.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979  -27.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7866  -27.5678    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6407  -27.5559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3337  -30.8427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017  -25.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982  -24.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  8 10  2  0
 11  9  1  0
 12 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
 12 24  1  6
 25 26  3  0
 19 25  1  0
M  END
> <activity_id>
13315768

> <molregno>
1563995

> <standard_relation>
=

> <pubmed_id>
23668484

> <chembl_id>
CHEMBL2387221

> <full_mwt>
393.2

> <full_molformula>
C17H11Cl2FN4O2

> <canonical_smiles>
N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1

> <curated_values>
12.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   18.0201  -30.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0190  -30.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7338  -31.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4503  -30.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4475  -30.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7321  -29.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1655  -31.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8793  -30.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5945  -31.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8780  -30.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0095  -32.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4210  -31.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7296  -28.8509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0139  -28.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0114  -27.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3006  -28.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7265  -27.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7244  -26.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0082  -25.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2925  -26.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2982  -27.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5869  -27.6303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4409  -27.6184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.1340  -30.9052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  8 10  2  0
 11  9  1  0
 12 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
 12 24  1  6
M  END
> <activity_id>
13315767

> <molregno>
1563996

> <standard_relation>
=

> <pubmed_id>
23668484

> <chembl_id>
CHEMBL2387222

> <full_mwt>
351.74

> <full_molformula>
C16H12ClF2N3O2

> <canonical_smiles>
O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2F)c1)c1c(F)cccc1Cl

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   18.0201  -30.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0190  -30.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7338  -31.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4503  -30.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4475  -30.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7321  -29.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1655  -31.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8793  -30.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5945  -31.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8780  -30.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0095  -32.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4210  -31.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7296  -28.8509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0139  -28.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0114  -27.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3006  -28.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7265  -27.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5869  -27.6303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4409  -27.6184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.1340  -30.9052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  8 10  2  0
 11  9  1  0
 12 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
 12 24  1  6
M  END
> <activity_id>
13315767

> <molregno>
1563996

> <standard_relation>
=

> <pubmed_id>
23668484

> <chembl_id>
CHEMBL2387222

> <full_mwt>
351.74

> <full_molformula>
C16H12ClF2N3O2

> <canonical_smiles>
O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2F)c1)c1c(F)cccc1Cl

> <curated_values>
30.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.8693   -6.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -7.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830   -7.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -7.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -6.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813   -6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4435   -7.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7270   -6.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8585   -8.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -7.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -5.2288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -4.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9830   -7.2829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.7021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  8 10  2  0
 11  9  1  0
 12 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
 12 24  1  6
 25 26  3  0
 19 25  1  0
M  END
> <activity_id>
13315766

> <molregno>
1563997

> <standard_relation>
=

> <pubmed_id>
23668484

> <chembl_id>
CHEMBL2387223

> <full_mwt>
376.75

> <full_molformula>
C17H11ClF2N4O2

> <canonical_smiles>
N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    2.8558   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -0.7021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  6
  8 10  2  0
 11  9  1  0
 12 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
 12 24  1  6
 25 26  3  0
 19 25  1  0
M  END
> <activity_id>
13315766

> <molregno>
1563997

> <standard_relation>
=

> <pubmed_id>
23668484

> <chembl_id>
CHEMBL2387223

> <full_mwt>
376.75

> <full_molformula>
C17H11ClF2N4O2

> <canonical_smiles>
N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1

> <curated_values>
11.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   17.9933   -4.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9922   -5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4099   -5.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1182   -5.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8253   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5336   -5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8240   -4.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2726   -1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2782   -1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5737   -2.2451    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.4006   -2.2333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11  9  1  0
 12 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
M  END
> <activity_id>
13315771

> <molregno>
1563998

> <standard_relation>
=

> <pubmed_id>
23668484

> <chembl_id>
CHEMBL2387224

> <full_mwt>
350.2

> <full_molformula>
C16H13Cl2N3O2

> <canonical_smiles>
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   17.9933   -4.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9922   -5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7002   -5.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4099   -5.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4070   -4.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6984   -4.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1182   -5.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8253   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5336   -5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8240   -4.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9448   -6.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3523   -5.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960   -3.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5737   -2.2451    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.4006   -2.2333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  4  5  1  0
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 11  9  1  0
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 17 18  1  0
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 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
M  END
> <activity_id>
13315771

> <molregno>
1563998

> <standard_relation>
=

> <pubmed_id>
23668484

> <chembl_id>
CHEMBL2387224

> <full_mwt>
350.2

> <full_molformula>
C16H13Cl2N3O2

> <canonical_smiles>
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl

> <curated_values>
30.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   17.9933   -4.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9922   -5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7002   -5.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4099   -5.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4070   -4.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6984   -4.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1182   -5.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5336   -5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8240   -4.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3523   -5.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960   -3.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870   -3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9846   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2806   -3.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2726   -1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2782   -1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5737   -2.2451    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.4006   -2.2333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  4  5  1  0
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  8  9  1  0
  8 10  2  0
 11  9  1  0
 12 11  1  0
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  6 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
M  END
> <activity_id>
13433633

> <molregno>
1563998

> <standard_relation>
=

> <pubmed_id>
23867602

> <chembl_id>
CHEMBL2387224

> <full_mwt>
350.2

> <full_molformula>
C16H13Cl2N3O2

> <canonical_smiles>
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   17.9933   -4.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9922   -5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7002   -5.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4099   -5.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4070   -4.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6984   -4.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1182   -5.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8253   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5336   -5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8240   -4.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9448   -6.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3523   -5.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960   -3.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4006   -2.2333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 11  9  1  0
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 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
M  END
> <activity_id>
13433633

> <molregno>
1563998

> <standard_relation>
=

> <pubmed_id>
23867602

> <chembl_id>
CHEMBL2387224

> <full_mwt>
350.2

> <full_molformula>
C16H13Cl2N3O2

> <canonical_smiles>
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl

> <curated_values>
30.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4675   -0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8840   -1.5261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962   -0.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -3.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307   -3.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165   -1.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4577   -3.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1715   -2.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1719   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4527   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419   -1.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003   -1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -2.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -3.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -4.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -4.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5966   -2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3121   -3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0304   -2.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0287   -1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3127   -1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11  2  1  0
  2 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
M  END
> <activity_id>
16792218

> <molregno>
1565145

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL2391572

> <full_mwt>
367.43

> <full_molformula>
C19H17N3O3S

> <canonical_smiles>
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1

> <curated_values>
3.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4675   -0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8840   -1.5261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962   -0.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -3.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307   -3.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165   -1.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4577   -3.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1715   -2.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1719   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4527   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419   -1.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003   -1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7444   -3.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -4.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -4.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5966   -2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3121   -3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0304   -2.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0287   -1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3127   -1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11  2  1  0
  2 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
M  END
> <activity_id>
16792218

> <molregno>
1565145

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL2391572

> <full_mwt>
367.43

> <full_molformula>
C19H17N3O3S

> <canonical_smiles>
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1

> <curated_values>
3.1

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.0057  -22.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114  -22.9105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242  -21.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291  -22.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156  -22.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971  -22.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079  -21.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069  -21.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055  -21.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283  -20.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881  -20.3764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177  -21.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279  -20.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536  -20.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524  -19.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315  -19.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057  -18.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007  -19.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340  -18.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583  -19.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608  -18.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852  -19.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063  -19.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0
  1  2  1  0
  2  4  2  0
  3  9  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 10  1  6
 16 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  3  0
M  END
> <activity_id>
13343277

> <molregno>
1566062

> <standard_relation>
=

> <pubmed_id>
23642482

> <chembl_id>
CHEMBL2392480

> <full_mwt>
309.38

> <full_molformula>
C16H19N7

> <canonical_smiles>
N#CCCN[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1

> <curated_values>
7.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.0057  -22.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114  -22.9105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242  -21.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291  -22.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156  -22.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971  -22.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079  -21.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069  -21.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055  -21.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283  -20.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881  -20.3764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177  -21.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279  -20.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536  -20.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524  -19.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315  -19.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057  -18.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007  -19.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340  -18.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583  -19.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608  -18.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852  -19.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063  -19.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0
  1  2  1  0
  2  4  2  0
  3  9  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 10  1  6
 16 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  3  0
M  END
> <activity_id>
13343277

> <molregno>
1566062

> <standard_relation>
=

> <pubmed_id>
23642482

> <chembl_id>
CHEMBL2392480

> <full_mwt>
309.38

> <full_molformula>
C16H19N7

> <canonical_smiles>
N#CCCN[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1

> <curated_values>
7.2

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   32.3662   -4.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0802   -5.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7929   -3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7977   -4.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5842   -4.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0656   -4.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5765   -3.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3674   -3.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0743   -3.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8971   -2.5719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0827   -2.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   -3.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5965   -2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3223   -2.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0209   -2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0001   -1.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2743   -0.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5694   -1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7024   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4267   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1237   -0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8170   -0.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0
  1  2  1  0
  2  4  2  0
  3  9  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 10  1  0
 16 19  1  0
 19 20  1  0
 21 20  1  0
 21 22  3  0
M  END
> <activity_id>
13343254

> <molregno>
1566070

> <standard_relation>
=

> <pubmed_id>
23642482

> <chembl_id>
CHEMBL2392488

> <full_mwt>
295.35

> <full_molformula>
C15H17N7

> <canonical_smiles>
N#CCCN1CCC(n2nnc3cnc4[nH]ccc4c32)CC1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   32.3662   -4.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0802   -5.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   33.7977   -4.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5842   -4.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0656   -4.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5765   -3.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3674   -3.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0743   -3.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8971   -2.5719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   33.5965   -2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3223   -2.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0209   -2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.2743   -0.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.1237   -0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8170   -0.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0
  1  2  1  0
  2  4  2  0
  3  9  2  0
  3  4  1  0
  4  5  1  0
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  6  7  2  0
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 16 17  1  0
 17 18  1  0
 13 10  1  0
 16 19  1  0
 19 20  1  0
 21 20  1  0
 21 22  3  0
M  END
> <activity_id>
13343254

> <molregno>
1566070

> <standard_relation>
=

> <pubmed_id>
23642482

> <chembl_id>
CHEMBL2392488

> <full_mwt>
295.35

> <full_molformula>
C15H17N7

> <canonical_smiles>
N#CCCN1CCC(n2nnc3cnc4[nH]ccc4c32)CC1

> <curated_values>
17.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.2951  -10.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  2  0
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  4  5  1  0
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  6  7  2  0
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 12  8  1  0
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 16 17  1  0
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 13 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
M  END
> <activity_id>
13343262

> <molregno>
1566071

> <standard_relation>
=

> <pubmed_id>
23642482

> <chembl_id>
CHEMBL2392489

> <full_mwt>
320.38

> <full_molformula>
C13H16N6O2S

> <canonical_smiles>
CS(=O)(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.2951  -10.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
 13 10  1  0
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 19 20  1  0
 19 21  2  0
 19 22  2  0
M  END
> <activity_id>
13343262

> <molregno>
1566071

> <standard_relation>
=

> <pubmed_id>
23642482

> <chembl_id>
CHEMBL2392489

> <full_mwt>
320.38

> <full_molformula>
C13H16N6O2S

> <canonical_smiles>
CS(=O)(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1

> <curated_values>
13.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   30.0159  -11.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7296  -11.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4419  -10.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4467  -11.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2328  -11.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7139  -10.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2250   -9.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0171  -10.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7236   -9.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.5302   -8.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0
  1  2  1  0
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  3  9  2  0
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  4  5  1  0
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 12  8  1  0
 13 14  1  0
 13 18  1  0
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 17 18  1  0
 13 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 13 23  1  0
M  END
> <activity_id>
13343261

> <molregno>
1566075

> <standard_relation>
=

> <pubmed_id>
23642482

> <chembl_id>
CHEMBL2392493

> <full_mwt>
334.41

> <full_molformula>
C14H18N6O2S

> <canonical_smiles>
CC1(n2nnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   30.0159  -11.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7296  -11.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4419  -10.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4467  -11.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2328  -11.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.2250   -9.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0171  -10.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7236   -9.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5465   -9.0136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.6693   -8.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.9343   -6.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5624   -6.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  4  2  0
  3  9  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
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 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
 13 10  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 13 23  1  0
M  END
> <activity_id>
13343261

> <molregno>
1566075

> <standard_relation>
=

> <pubmed_id>
23642482

> <chembl_id>
CHEMBL2392493

> <full_mwt>
334.41

> <full_molformula>
C14H18N6O2S

> <canonical_smiles>
CC1(n2nnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1

> <curated_values>
14.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    9.3443   -4.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0582   -5.0216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7710   -3.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7759   -4.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5624   -4.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5545   -3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0524   -3.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8752   -2.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  2  0
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 22 23  3  0
M  END
> <activity_id>
13343304

> <molregno>
1566082

> <standard_relation>
=

> <pubmed_id>
23642482

> <chembl_id>
CHEMBL2392500

> <full_mwt>
309.33

> <full_molformula>
C15H15N7O

> <canonical_smiles>
N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1

> <curated_values>
3.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    9.3443   -4.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0582   -5.0216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7710   -3.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7759   -4.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3455   -3.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0524   -3.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5746   -2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3004   -2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9782   -1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4257   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1500   -2.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8733   -2.8437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0
  1  2  1  0
  2  4  2  0
  3  9  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 10  1  6
 15 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  3  0
M  END
> <activity_id>
13343304

> <molregno>
1566082

> <standard_relation>
=

> <pubmed_id>
23642482

> <chembl_id>
CHEMBL2392500

> <full_mwt>
309.33

> <full_molformula>
C15H15N7O

> <canonical_smiles>
N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1

> <curated_values>
3.7

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   10.5162  -20.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999  -19.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  7  6  2  0
  8  7  2  0
  9 10  1  0
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 13 14  2  0
 14 15  1  0
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 16 17  1  0
 17 18  2  0
 18 13  1  0
 16  7  1  0
  7 19  1  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 19 27  1  0
 27 28  1  0
 28  1  1  0
  1 29  1  0
 29 30  1  0
 30 19  1  0
M  END
> <activity_id>
13345960

> <molregno>
1566752

> <standard_relation>
=

> <pubmed_id>
23668988

> <chembl_id>
CHEMBL2393163

> <full_mwt>
429.55

> <full_molformula>
C21H27N5O3S

> <canonical_smiles>
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC3(CCNC3)CC2)cc1

> <curated_values>
0.07

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    9.7999  -19.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  7  1  0
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 26 21  1  0
 19 27  1  0
 27 28  1  0
 28  1  1  0
  1 29  1  0
 29 30  1  0
 30 19  1  0
M  END
> <activity_id>
13345960

> <molregno>
1566752

> <standard_relation>
=

> <pubmed_id>
23668988

> <chembl_id>
CHEMBL2393163

> <full_mwt>
429.55

> <full_molformula>
C21H27N5O3S

> <canonical_smiles>
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC3(CCNC3)CC2)cc1

> <curated_values>
0.07

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0
 28  1  1  0
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 29 30  1  0
 30 19  1  0
M  END
> <activity_id>
16792220

> <molregno>
1566752

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL2393163

> <full_mwt>
429.55

> <full_molformula>
C21H27N5O3S

> <canonical_smiles>
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC3(CCNC3)CC2)cc1

> <curated_values>
0.07

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 28  1  1  0
  1 29  1  0
 29 30  1  0
 30 19  1  0
M  END
> <activity_id>
16792220

> <molregno>
1566752

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL2393163

> <full_mwt>
429.55

> <full_molformula>
C21H27N5O3S

> <canonical_smiles>
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC3(CCNC3)CC2)cc1

> <curated_values>
0.07

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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   20.8000  -24.0636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0585  -24.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2647  -25.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2871  -26.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11  2  1  0
  2 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  1  0
 14 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 27  1  0
 26 28  1  0
M  END
> <activity_id>
13345959

> <molregno>
1566755

> <standard_relation>
=

> <pubmed_id>
23668988

> <chembl_id>
CHEMBL2393166

> <full_mwt>
403.51

> <full_molformula>
C19H25N5O3S

> <canonical_smiles>
CC1CNCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1

> <curated_values>
0.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   15.7722  -25.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4860  -24.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9135  -24.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6259  -25.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2871  -26.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11  2  1  0
  2 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  1  0
 14 24  1  0
 23 25  1  0
 24 26  1  0
 25 27  1  0
 26 27  1  0
 26 28  1  0
M  END
> <activity_id>
13345959

> <molregno>
1566755

> <standard_relation>
=

> <pubmed_id>
23668988

> <chembl_id>
CHEMBL2393166

> <full_mwt>
403.51

> <full_molformula>
C19H25N5O3S

> <canonical_smiles>
CC1CNCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1

> <curated_values>
0.1

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    8.0659   -5.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5136   -7.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2183   -5.3464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11  2  1  0
 14  2  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
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 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  6
M  END
> <activity_id>
13345958

> <molregno>
1566760

> <standard_relation>
=

> <pubmed_id>
23668988

> <chembl_id>
CHEMBL2393171

> <full_mwt>
403.51

> <full_molformula>
C19H25N5O3S

> <canonical_smiles>
N[C@H]1CC[C@H](NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1

> <curated_values>
0.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0
 11  2  1  0
 14  2  1  0
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 22 27  1  0
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 26 27  1  0
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M  END
> <activity_id>
13345958

> <molregno>
1566760

> <standard_relation>
=

> <pubmed_id>
23668988

> <chembl_id>
CHEMBL2393171

> <full_mwt>
403.51

> <full_molformula>
C19H25N5O3S

> <canonical_smiles>
N[C@H]1CC[C@H](NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1

> <curated_values>
0.2

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   11.6379  -11.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13  8  1  0
 11  2  1  0
 14  2  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
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 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 28  1  6
M  END
> <activity_id>
13345957

> <molregno>
1566762

> <standard_relation>
=

> <pubmed_id>
23668988

> <chembl_id>
CHEMBL2393173

> <full_mwt>
404.49

> <full_molformula>
C19H24N4O4S

> <canonical_smiles>
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N[C@H]2CCC[C@H](O)C2)cc1

> <curated_values>
0.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   11.6379  -11.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0
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  5  7  2  0
  6  8  1  0
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 13  8  1  0
 11  2  1  0
 14  2  1  0
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M  END
> <activity_id>
13345957

> <molregno>
1566762

> <standard_relation>
=

> <pubmed_id>
23668988

> <chembl_id>
CHEMBL2393173

> <full_mwt>
404.49

> <full_molformula>
C19H24N4O4S

> <canonical_smiles>
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N[C@H]2CCC[C@H](O)C2)cc1

> <curated_values>
0.1

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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  2  1  2  0
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 11 12  1  0
 12 13  2  0
 13  8  1  0
 11  2  1  0
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 17 18  1  0
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 23 24  2  0
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M  END
> <activity_id>
13345962

> <molregno>
1566772

> <standard_relation>
=

> <pubmed_id>
23668988

> <chembl_id>
CHEMBL2393183

> <full_mwt>
382.45

> <full_molformula>
C19H18N4O3S

> <canonical_smiles>
Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1

> <curated_values>
2.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 13  8  1  0
 11  2  1  0
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M  END
> <activity_id>
13345962

> <molregno>
1566772

> <standard_relation>
=

> <pubmed_id>
23668988

> <chembl_id>
CHEMBL2393183

> <full_mwt>
382.45

> <full_molformula>
C19H18N4O3S

> <canonical_smiles>
Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1

> <curated_values>
2.9

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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 13  8  1  0
 11  2  1  0
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M  END
> <activity_id>
16792219

> <molregno>
1566772

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL2393183

> <full_mwt>
382.45

> <full_molformula>
C19H18N4O3S

> <canonical_smiles>
Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   10.3662  -27.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0845  -26.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0829  -26.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3668  -25.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845  -28.5759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11  2  1  0
  2 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
 19 27  1  0
M  END
> <activity_id>
16792219

> <molregno>
1566772

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL2393183

> <full_mwt>
382.45

> <full_molformula>
C19H18N4O3S

> <canonical_smiles>
Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1

> <curated_values>
3.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   19.1083   -3.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5250   -4.2765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9372   -3.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2416   -5.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9561   -5.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6705   -5.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9561   -4.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3850   -5.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0982   -5.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8121   -5.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8126   -4.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0932   -4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3821   -4.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2415   -4.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5272   -5.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8127   -5.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0967   -5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828   -5.9263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3824   -6.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1018   -7.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8129   -6.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2378   -5.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9536   -5.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6721   -5.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6704   -4.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9541   -4.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9522   -6.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3839   -4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11  2  1  0
  2 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 14  1  0
 23 27  1  6
 25 28  1  6
M  END
> <activity_id>
13345961

> <molregno>
1566779

> <standard_relation>
=

> <pubmed_id>
23668988

> <chembl_id>
CHEMBL2393190

> <full_mwt>
404.49

> <full_molformula>
C19H24N4O4S

> <canonical_smiles>
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C[C@H](C)O1

> <curated_values>
3.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   19.1083   -3.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5250   -4.2765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9372   -3.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2416   -5.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9561   -5.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6705   -5.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9561   -4.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3850   -5.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0982   -5.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8121   -5.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8126   -4.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0932   -4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3821   -4.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2415   -4.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5272   -5.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8127   -5.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0967   -5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828   -5.9263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3824   -6.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1018   -7.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8129   -6.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2378   -5.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9536   -5.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6721   -5.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6704   -4.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9541   -4.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9522   -6.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3839   -4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11  2  1  0
  2 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 14  1  0
 23 27  1  6
 25 28  1  6
M  END
> <activity_id>
13345961

> <molregno>
1566779

> <standard_relation>
=

> <pubmed_id>
23668988

> <chembl_id>
CHEMBL2393190

> <full_mwt>
404.49

> <full_molformula>
C19H24N4O4S

> <canonical_smiles>
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C[C@H](C)O1

> <curated_values>
3.1

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   -0.4916   -3.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7561   -0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619   -2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841   -5.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -6.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403   -5.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -4.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1965   -0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    0.9927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -1.0021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3483    0.1636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    1.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    0.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    3.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    3.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404    5.2322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2556    4.2405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496    3.1278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
  8 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  1  0
M  END
> <activity_id>
16780433

> <molregno>
1573630

> <standard_relation>
=

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL2409209

> <full_mwt>
518.55

> <full_molformula>
C22H17F3N6O2S2

> <canonical_smiles>
Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3ncns3)ccc12

> <curated_values>
1.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   18.5970  -11.9551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3067  -11.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3039  -10.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5952  -10.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0115  -11.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0115  -12.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7190  -13.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4270  -12.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4231  -11.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7150  -11.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5929   -9.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3012   -9.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3007   -8.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936   -7.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8853   -8.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8841   -9.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8890  -11.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8902  -10.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1097  -10.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6260  -11.1337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1077  -11.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1359  -13.1749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8424  -12.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5513  -13.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8401  -11.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5537  -13.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2626  -14.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8584   -9.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0091   -9.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 18  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2  5  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  4 11  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
  8 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 19 28  1  0
 12 29  1  6
M  END
> <activity_id>
13417233

> <molregno>
1577118

> <standard_relation>
=

> <pubmed_id>
23932790

> <chembl_id>
CHEMBL2418348

> <full_mwt>
395.47

> <full_molformula>
C20H25N7O2

> <canonical_smiles>
CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(cnn3C)n2)cc1

> <curated_values>
8.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.2596  -20.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584  -21.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0912  -21.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
 10 11  2  0
  8  9  2  0
  7  8  1  0
  9 10  1  0
 11  7  1  0
  6  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
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 17 12  1  0
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 18 19  2  0
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 23 18  1  0
 15 18  1  0
  8 24  1  0
 24 25  1  0
  5 26  1  0
 27 28  3  0
  4 27  1  0
M  END
> <activity_id>
13431580

> <molregno>
1578218

> <standard_relation>
=

> <pubmed_id>
23837744

> <chembl_id>
CHEMBL2419437

> <full_mwt>
364.45

> <full_molformula>
C24H20N4

> <canonical_smiles>
CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(C#N)c1C

> <curated_values>
27.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    9.4664  -28.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  1  1  0
 10 11  2  0
  8  9  2  0
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 11  7  1  0
  6  7  1  0
 12 13  2  0
 13 14  1  0
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 17 12  1  0
 11 12  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
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 22 23  2  0
 23 18  1  0
 15 18  1  0
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 24 25  1  0
  5 26  1  0
  4 27  1  0
 27 28  3  0
M  END
> <activity_id>
13431581

> <molregno>
1578221

> <standard_relation>
=

> <pubmed_id>
23837744

> <chembl_id>
CHEMBL2419440

> <full_mwt>
365.44

> <full_molformula>
C23H19N5

> <canonical_smiles>
CCc1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1cccc(C#N)c1C

> <curated_values>
29.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    8.0517  -27.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3403  -26.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4664  -28.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  1  1  0
 10 11  2  0
  8  9  2  0
  7  8  1  0
  9 10  1  0
 11  7  1  0
  6  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 12  1  0
 18 19  2  0
 19 20  1  0
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 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 18  1  0
  8 24  1  0
 24 25  1  0
  5 26  1  0
  4 27  1  0
 27 28  3  0
M  END
> <activity_id>
13431582

> <molregno>
1578221

> <standard_relation>
=

> <pubmed_id>
23837744

> <chembl_id>
CHEMBL2419440

> <full_mwt>
365.44

> <full_molformula>
C23H19N5

> <canonical_smiles>
CCc1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1cccc(C#N)c1C

> <curated_values>
35.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   28.1188   -2.7405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.7098   -3.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4126   -2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4097   -1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0609   -3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8736   -3.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7  2  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 15 10  1  0
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 17 18  1  0
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 18 20  2  0
 19 21  1  0
 21 24  1  0
 23 22  1  0
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 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <activity_id>
15146478

> <molregno>
1578285

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL2419504

> <full_mwt>
392.44

> <full_molformula>
C21H16N2O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2ccncc2o1

> <curated_values>
19.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   37.9247   -3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  3  2  2  0
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  7  8  1  0
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 10 11  2  0
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 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <activity_id>
13435959

> <molregno>
1578286

> <standard_relation>
=

> <pubmed_id>
23899614

> <chembl_id>
CHEMBL2419505

> <full_mwt>
393.47

> <full_molformula>
C21H19N3O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2ccncc2C1

> <curated_values>
8.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 14 15  2  0
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 17 18  1  0
 18 19  1  0
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 21 24  1  0
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 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 13 29  1  0
M  END
> <activity_id>
13435958

> <molregno>
1578296

> <standard_relation>
=

> <pubmed_id>
23899614

> <chembl_id>
CHEMBL2419515

> <full_mwt>
408.48

> <full_molformula>
C21H20N4O3S

> <canonical_smiles>
Cc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1

> <curated_values>
2.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
13435957

> <molregno>
1578297

> <standard_relation>
=

> <pubmed_id>
23899614

> <chembl_id>
CHEMBL2419516

> <full_mwt>
409.47

> <full_molformula>
C20H19N5O3S

> <canonical_smiles>
Nc1ccc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
13435956

> <molregno>
1578299

> <standard_relation>
=

> <pubmed_id>
23899614

> <chembl_id>
CHEMBL2419518

> <full_mwt>
425.51

> <full_molformula>
C21H23N5O3S

> <canonical_smiles>
CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1

> <curated_values>
4.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
13435955

> <molregno>
1578306

> <standard_relation>
=

> <pubmed_id>
23899614

> <chembl_id>
CHEMBL2419524

> <full_mwt>
456.57

> <full_molformula>
C23H28N4O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)C2CCN(C3COC3)CC2)cc1)N1Cc2ccncc2C1

> <curated_values>
0.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   19.0284  -22.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6092  -22.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  4 11  1  0
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 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <activity_id>
13435954

> <molregno>
1578307

> <standard_relation>
=

> <pubmed_id>
23899614

> <chembl_id>
CHEMBL2419525

> <full_mwt>
484.62

> <full_molformula>
C25H32N4O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)N1Cc2ccncc2C1

> <curated_values>
0.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0
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 28 30  1  0
 30 19  1  0
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M  END
> <activity_id>
13419272

> <molregno>
1578371

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419589

> <full_mwt>
460.58

> <full_molformula>
C26H32N6O2

> <canonical_smiles>
CN(C)c1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1

> <curated_values>
6.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13419283

> <molregno>
1578372

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419590

> <full_mwt>
474.49

> <full_molformula>
C23H25F3N6O2

> <canonical_smiles>
CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]nc(C(F)(F)F)c4c3)CC1)C2

> <curated_values>
1.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13419282

> <molregno>
1578373

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419591

> <full_mwt>
440.94

> <full_molformula>
C22H25ClN6O2

> <canonical_smiles>
CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]nc(Cl)c4c3)CC1)C2

> <curated_values>
1.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   -7.0444    3.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7907    1.8759    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0453    4.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453    4.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 20  1  0
 25 26  2  0
 26 17  1  0
  9 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30  7  1  0
 30 31  2  0
 31  5  1  0
M  END
> <activity_id>
13419281

> <molregno>
1578374

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419592

> <full_mwt>
439.95

> <full_molformula>
C23H26ClN5O2

> <canonical_smiles>
CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]cc(Cl)c4c3)CC1)C2

> <curated_values>
4.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    2.5524   -4.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -5.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -5.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0453    4.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453    4.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 26 17  1  0
  9 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30  7  1  0
 30 31  2  0
 31  5  1  0
M  END
> <activity_id>
13419280

> <molregno>
1578375

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419593

> <full_mwt>
439.95

> <full_molformula>
C23H26ClN5O2

> <canonical_smiles>
CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4c(Cl)c[nH]c4c3)CC1)C2

> <curated_values>
4.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.7524   -4.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -4.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -5.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -5.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0543    6.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998    5.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4168    3.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5453    4.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3114   -2.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
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 14  9  1  0
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 23 24  1  0
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 25 20  1  0
 25 26  2  0
 26 17  1  0
  9 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30  7  1  0
 30 31  2  0
 31  5  1  0
M  END
> <activity_id>
13419279

> <molregno>
1578376

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419594

> <full_mwt>
440.94

> <full_molformula>
C22H25ClN6O2

> <canonical_smiles>
CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3cnc4c(Cl)c[nH]c4c3)CC1)C2

> <curated_values>
0.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.4673   -9.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4732   -8.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -7.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -6.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2935   -3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5847   -6.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   -7.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -8.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0
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 12  3  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
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 18 21  1  0
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 22 23  2  0
 23 24  1  0
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 27 28  2  0
 27 29  1  0
 29 18  1  0
 24 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <activity_id>
13419278

> <molregno>
1578377

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419595

> <full_mwt>
447.54

> <full_molformula>
C25H29N5O3

> <canonical_smiles>
COc1cc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc2cn1

> <curated_values>
9.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  9 10  2  0
 10 11  1  0
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 11 12  2  0
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  9 13  1  0
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 29 18  1  0
 24 30  1  0
 30 31  1  0
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 30 33  1  0
M  END
> <activity_id>
13419277

> <molregno>
1578378

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419596

> <full_mwt>
447.54

> <full_molformula>
C25H29N5O3

> <canonical_smiles>
COc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   -8.3509    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
13419276

> <molregno>
1578379

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419597

> <full_mwt>
447.54

> <full_molformula>
C25H29N5O3

> <canonical_smiles>
COc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12

> <curated_values>
9.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13419275

> <molregno>
1578380

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419598

> <full_mwt>
446.56

> <full_molformula>
C25H30N6O2

> <canonical_smiles>
CNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1

> <curated_values>
1.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13419274

> <molregno>
1578381

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419599

> <full_mwt>
446.56

> <full_molformula>
C25H30N6O2

> <canonical_smiles>
CNc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12

> <curated_values>
0.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 26 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <activity_id>
13419273

> <molregno>
1578382

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419600

> <full_mwt>
474.61

> <full_molformula>
C27H34N6O2

> <canonical_smiles>
CCCNc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2n1

> <curated_values>
2.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
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  5  6  1  0
 13  9  1  0
 12  7  1  0
  7  1  1  0
  1  8  1  0
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 16 17  1  0
 16 18  1  0
 16 19  1  0
  4 20  1  0
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 22 23  2  0
 23 28  1  0
 27 24  1  0
 24 25  2  0
 25 22  1  0
 27 28  2  0
 26 27  1  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
M  END
> <activity_id>
13419292

> <molregno>
1578383

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419601

> <full_mwt>
407.47

> <full_molformula>
C22H25N5O3

> <canonical_smiles>
CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)O2

> <curated_values>
9.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0
 23  9  1  0
 22  7  1  0
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  1  8  1  0
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 18 15  1  0
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 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
M  END
> <activity_id>
13419291

> <molregno>
1578384

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419602

> <full_mwt>
375.43

> <full_molformula>
C22H21N3O3

> <canonical_smiles>
Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)O2

> <curated_values>
7.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0
 12  7  1  0
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 29 30  2  0
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M  END
> <activity_id>
13419290

> <molregno>
1578385

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419603

> <full_mwt>
406.49

> <full_molformula>
C22H26N6O2

> <canonical_smiles>
CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)C2

> <curated_values>
0.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   17.0362  -13.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0
 12  7  1  0
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M  END
> <activity_id>
13419289

> <molregno>
1578386

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419604

> <full_mwt>
434.54

> <full_molformula>
C24H30N6O2

> <canonical_smiles>
Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   13.1302  -15.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 13  9  1  0
 12  7  1  0
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M  END
> <activity_id>
13419288

> <molregno>
1578387

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419605

> <full_mwt>
420.52

> <full_molformula>
C23H28N6O2

> <canonical_smiles>
Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)C)nc3C(=O)N4)cc12

> <curated_values>
0.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0
 12  7  1  0
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 31 32  1  0
 16 33  1  0
M  END
> <activity_id>
13419287

> <molregno>
1578389

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419607

> <full_mwt>
448.57

> <full_molformula>
C25H32N6O2

> <canonical_smiles>
CCC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3cc(C)c4[nH]nc(C)c4c3)CC1)C2

> <curated_values>
1.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13419286

> <molregno>
1578390

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419608

> <full_mwt>
434.54

> <full_molformula>
C24H30N6O2

> <canonical_smiles>
Cc1[nH]nc2c(C)cc(C(=O)N3CCC4(CC3)Cc3cnn(C(C)(C)C)c3C(=O)N4)cc12

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31  4  1  0
 31  7  2  0
M  END
> <activity_id>
13419285

> <molregno>
1578391

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419609

> <full_mwt>
420.52

> <full_molformula>
C23H28N6O2

> <canonical_smiles>
Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cnn(C(C)C)c3C(=O)N4)cc12

> <curated_values>
7.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   15.6647  -17.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8825  -17.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8786  -18.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6594  -18.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1406  -18.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1646  -16.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9120  -19.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3318  -16.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 13  9  1  0
 12  7  1  0
  7  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
 12 13  1  0
 11 12  2  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 28  1  0
 27 24  1  0
 24 25  2  0
 25 22  1  0
 27 28  2  0
 26 27  1  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 24 31  1  0
 29 32  1  0
  8 33  1  0
M  END
> <activity_id>
13419284

> <molregno>
1578392

> <standard_relation>
=

> <pubmed_id>
23981033

> <chembl_id>
CHEMBL2419610

> <full_mwt>
448.57

> <full_molformula>
C25H32N6O2

> <canonical_smiles>
Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4C)cc12

> <curated_values>
2.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   33.7071  -25.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3026  -24.7056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.8936  -25.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7690  -23.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0616  -23.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3536  -23.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0623  -22.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6066  -23.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2668  -24.2934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4673  -24.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.1819  -24.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.5975  -24.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.8884  -23.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0129  -24.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7192  -24.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4246  -24.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4284  -23.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7206  -23.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0091  -23.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1310  -24.7138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.7230  -22.2578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  2  0
  8 11  1  0
 10  9  1  0
  9  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20  2  1  0
  2 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 27 30  1  0
M  END
> <activity_id>
13428673

> <molregno>
1579413

> <standard_relation>
=

> <pubmed_id>
23859118

> <chembl_id>
CHEMBL2420620

> <full_mwt>
427.43

> <full_molformula>
C21H15F2N3O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2cnccc2[nH]1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   33.7071  -25.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3026  -24.7056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.8936  -25.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7690  -23.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0616  -23.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3536  -23.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0623  -22.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6066  -23.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2668  -24.2934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4673  -24.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2475  -23.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4770  -23.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.8885  -24.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5975  -24.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5955  -23.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8884  -23.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0129  -24.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7192  -24.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4246  -24.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4284  -23.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7206  -23.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0091  -23.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1310  -24.7138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.7230  -22.2578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  2  0
  8 11  1  0
 10  9  1  0
  9  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20  2  1  0
  2 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 27 30  1  0
M  END
> <activity_id>
15146459

> <molregno>
1579413

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL2420620

> <full_mwt>
427.43

> <full_molformula>
C21H15F2N3O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2cnccc2[nH]1

> <curated_values>
13.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   20.6650  -30.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2606  -29.7367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.8516  -30.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7269  -28.5126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0196  -28.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3115  -28.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0202  -27.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4253  -29.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  2  0
  8 11  1  0
 10  9  1  0
  9  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20  2  1  0
  2 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 26 29  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <activity_id>
13428672

> <molregno>
1579415

> <standard_relation>
=

> <pubmed_id>
23859118

> <chembl_id>
CHEMBL2420622

> <full_mwt>
477.55

> <full_molformula>
C24H23N5O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cc2cnccc2[nH]1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  6  8  2  0
  8 11  1  0
 10  9  1  0
  9  6  1  0
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 20  2  1  0
  2 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 27 30  1  0
M  END
> <activity_id>
15146458

> <molregno>
1579416

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL2420623

> <full_mwt>
428.42

> <full_molformula>
C21H14F2N2O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2ccncc2o1

> <curated_values>
14.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   21.2882   -4.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8838   -4.0571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4748   -4.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3502   -2.8330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6428   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9347   -2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6434   -1.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1877   -2.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8479   -3.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0485   -3.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6438   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8287   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4173   -3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8270   -4.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6408   -4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0582   -2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7656   -2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7631   -3.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4697   -4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1787   -3.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1767   -2.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4696   -2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5941   -3.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3004   -4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0058   -3.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0096   -2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3018   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5902   -2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7122   -4.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7095   -4.8824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4212   -3.6589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4167   -4.4698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  2  0
  8 11  1  0
 10  9  1  0
  9  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20  2  1  0
  2 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <activity_id>
13428671

> <molregno>
1579417

> <standard_relation>
=

> <pubmed_id>
23859118

> <chembl_id>
CHEMBL2420624

> <full_mwt>
460.43

> <full_molformula>
C22H15F3N2O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2ccncc2o1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   34.0868   -4.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6823   -4.0736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.2733   -4.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1487   -2.8495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4413   -2.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7333   -2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4420   -1.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9863   -2.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6465   -3.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8470   -3.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4423   -3.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6272   -3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2158   -3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6255   -4.5338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4393   -4.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8567   -2.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5641   -2.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5616   -3.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2682   -4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9772   -3.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9752   -2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2681   -2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3926   -3.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0989   -4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8043   -3.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8081   -2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1003   -2.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3888   -2.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5171   -2.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2218   -2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9287   -2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9356   -1.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2293   -1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5163   -1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  2  0
  8 11  1  0
 10  9  1  0
  9  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20  2  1  0
  2 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 26 29  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <activity_id>
13428670

> <molregno>
1579418

> <standard_relation>
=

> <pubmed_id>
23859118

> <chembl_id>
CHEMBL2420625

> <full_mwt>
478.53

> <full_molformula>
C24H22N4O5S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cc2ccncc2o1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.8971  -10.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926   -9.6825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0837  -10.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590   -8.4584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516   -8.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436   -8.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523   -7.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -8.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -9.2703    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574   -9.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526   -8.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -8.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261   -9.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358  -10.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496  -10.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670   -8.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744   -8.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3720   -9.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785   -9.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7875   -9.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7855   -8.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784   -8.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2029   -9.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9092   -9.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146   -9.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6184   -8.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106   -8.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1991   -8.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3210   -9.6906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9130   -7.2347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  2  0
  8 11  1  0
 10  9  1  0
  9  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20  2  1  0
  2 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 27 30  1  0
M  END
> <activity_id>
13428669

> <molregno>
1579419

> <standard_relation>
=

> <pubmed_id>
23859118

> <chembl_id>
CHEMBL2420626

> <full_mwt>
444.48

> <full_molformula>
C21H14F2N2O3S2

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2ccncc2s1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.8971  -10.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926   -9.6825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0837  -10.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590   -8.4584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516   -8.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436   -8.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523   -7.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -8.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -9.2703    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574   -9.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526   -8.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -8.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261   -9.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358  -10.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496  -10.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670   -8.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0785   -9.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7875   -9.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7855   -8.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784   -8.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2029   -9.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9092   -9.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146   -9.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6184   -8.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106   -8.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1991   -8.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3210   -9.6906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9130   -7.2347    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  2  0
  8 11  1  0
 10  9  1  0
  9  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20  2  1  0
  2 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 27 30  1  0
M  END
> <activity_id>
15146460

> <molregno>
1579419

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL2420626

> <full_mwt>
444.48

> <full_molformula>
C21H14F2N2O3S2

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2ccncc2s1

> <curated_values>
15.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   22.6791  -10.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2747   -9.7072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.8657  -10.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7410   -8.4832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0337   -8.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3256   -8.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0343   -7.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5786   -8.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2388   -9.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4394   -9.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2195   -8.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1540   -9.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5676   -8.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8604   -8.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9850   -9.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6913   -9.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3966   -9.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4004   -8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6927   -8.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9811   -8.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1030   -9.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1004  -10.5326    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.8121   -9.3091    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.8076  -10.1200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  2  0
  8 11  1  0
 10  9  1  0
  9  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20  2  1  0
  2 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <activity_id>
13428668

> <molregno>
1579420

> <standard_relation>
=

> <pubmed_id>
23859118

> <chembl_id>
CHEMBL2420627

> <full_mwt>
476.5

> <full_molformula>
C22H15F3N2O3S2

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2ccncc2s1

> <curated_values>
8.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    8.8735  -15.4689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7019  -15.4770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2939  -13.0210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
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  5  7  2  0
  4  8  1  0
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  9 10  2  0
 10 11  1  0
 11 12  2  0
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 13 14  2  0
 14  9  1  0
 12  2  1  0
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 15 20  1  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  2  0
 21 25  1  0
 24 22  1  0
 22 23  2  0
 23  6  1  0
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 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 17 29  1  0
 19 30  1  0
M  END
> <activity_id>
13428667

> <molregno>
1579422

> <standard_relation>
=

> <pubmed_id>
23859118

> <chembl_id>
CHEMBL2420629

> <full_mwt>
427.43

> <full_molformula>
C21H15F2N3O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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   34.2189  -15.0644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.8099  -15.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6852  -13.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0
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 11 12  2  0
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 13 14  2  0
 14  9  1  0
 12  2  1  0
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 15 20  1  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  2  0
 21 25  1  0
 24 22  1  0
 22 23  2  0
 23  6  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 18 29  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <activity_id>
13428666

> <molregno>
1579424

> <standard_relation>
=

> <pubmed_id>
23859118

> <chembl_id>
CHEMBL2420631

> <full_mwt>
477.55

> <full_molformula>
C24H23N5O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1ccc2nccn2c1

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    8.8570  -19.6250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6854  -19.6331    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
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  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12  2  1  0
  2 15  1  0
 15 16  2  0
 15 20  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  2  0
 21 25  1  0
 24 22  1  0
 22 23  2  0
 23  6  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 19 29  1  0
 17 30  1  0
M  END
> <activity_id>
13427468

> <molregno>
1579425

> <standard_relation>
=

> <pubmed_id>
23859118

> <chembl_id>
CHEMBL2420632

> <full_mwt>
428.42

> <full_molformula>
C20H14F2N4O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cnc2nccn2c1

> <curated_values>
5.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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   29.1323  -19.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8370  -19.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4200  -19.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4203  -18.6198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6434  -18.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1629  -19.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6429  -19.6889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.6191  -18.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3199  -18.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0268  -18.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0336  -17.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3274  -17.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6143  -17.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12  2  1  0
  2 15  1  0
 15 16  2  0
 15 20  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  2  0
 21 25  1  0
 24 22  1  0
 22 23  2  0
 23  6  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 18 29  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <activity_id>
13427467

> <molregno>
1579427

> <standard_relation>
=

> <pubmed_id>
23859118

> <chembl_id>
CHEMBL2420634

> <full_mwt>
478.53

> <full_molformula>
C23H22N6O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cnc2nccn2c1

> <curated_values>
0.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.2875  -20.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8830  -20.0005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4740  -20.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494  -18.7765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420  -18.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340  -18.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427  -17.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870  -18.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472  -19.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477  -19.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1759  -18.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4688  -18.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0050  -19.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088  -18.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3010  -18.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5895  -18.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7114  -20.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087  -20.8259    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4204  -19.6024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159  -20.4133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  2  0
  8 11  1  0
 10  9  1  0
  9  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20  2  1  0
  2 23  1  0
 23 24  2  0
 23 28  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <activity_id>
13428674

> <molregno>
1579442

> <standard_relation>
=

> <pubmed_id>
23859118

> <chembl_id>
CHEMBL2420649

> <full_mwt>
459.45

> <full_molformula>
C22H16F3N3O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2cnccc2[nH]1

> <curated_values>
5.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.6174  -15.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4015  -15.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876  -15.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828  -14.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132  -14.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794  -14.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933  -14.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587  -16.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6420  -12.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084  -14.8401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8452  -13.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528  -12.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0824  -14.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462  -10.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569   -9.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8164  -12.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4719  -16.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825   -8.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463  -13.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073  -13.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206   -9.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056   -9.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206  -10.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2967   -7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196  -15.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8237  -16.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1182   -7.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  2  0
  5  1  1  0
  6  5  1  0
  7  5  1  0
  8  2  1  0
 12  9  1  1
 10  4  1  0
 11 25  1  0
 12 17  1  0
 13  9  1  0
 14 16  1  0
 15  3  2  0
 16 21  1  0
 17 18  1  0
 18 10  1  1
 19  6  1  0
 20 13  1  0
 21 20  2  0
 22  9  2  0
 23  8  2  0
 24 14  2  0
 25 18  1  0
 26  8  1  0
 27 14  1  0
  7 28  1  1
 19 29  1  1
 30 31  1  0
 31 32  2  0
 32 20  1  0
 33 19  1  0
  5 34  1  6
  6 35  1  1
  4  7  1  0
  6  3  1  0
 11 12  1  0
 16 30  2  0
 27 36  1  0
 26 37  1  0
 37 38  1  0
 36 39  1  0
M  END
> <activity_id>
13456313

> <molregno>
1583123

> <standard_relation>
=

> <pubmed_id>
24900737

> <chembl_id>
CHEMBL2431070

> <full_mwt>
531.63

> <full_molformula>
C26H33N3O7S

> <canonical_smiles>
CCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OCC)c3)C2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 42 48  0  0  0  0  0  0  0  0999 V2000
   31.2122   -8.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1903   -7.9724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3758   -8.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9868   -8.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6649   -8.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4330   -7.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6115   -7.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3343   -8.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2756  -11.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2745  -12.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9866  -12.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7004  -12.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6976  -11.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9848  -11.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4129  -12.9941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5623  -12.9951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.9825  -10.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8229   -9.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5310   -9.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2446   -9.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2244   -8.0565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5198   -8.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9450   -8.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9482   -9.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7279   -9.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7228   -8.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8203   -7.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5276   -8.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9229   -9.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1000  -10.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8771  -10.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4772   -9.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3012   -8.9624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2646  -10.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5590   -8.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0
 35  2  1  0
  2  3  1  0
  1  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 10 16  1  0
 17 18  1  0
 17 21  1  0
 18 19  1  0
 19  4  1  0
  4 20  1  0
 20 21  1  0
 17 14  1  6
 19 22  2  0
 18 23  1  0
 23 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  2  0
 27 31  1  0
 30 28  1  0
 28 29  2  0
 29 26  1  0
 30 31  2  0
 31 32  1  0
 32  1  1  0
  1 33  1  0
 33 30  1  0
  3 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 17 41  1  0
 20 42  1  0
M  END
> <activity_id>
13459495

> <molregno>
1583301

> <standard_relation>
=

> <pubmed_id>
24900761

> <chembl_id>
CHEMBL2431246

> <full_mwt>
567.64

> <full_molformula>
C33H31F2N5O2

> <canonical_smiles>
CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC#Cc2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 41 46  0  0  0  0  0  0  0  0999 V2000
   31.3089   -9.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2906   -8.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4795   -8.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1058   -8.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3988  -11.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3976  -12.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1057  -12.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8153  -12.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8125  -11.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1039  -10.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5237  -12.4608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6896  -12.4619    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1015  -10.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098   -9.5982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8093   -8.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3939   -8.7838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3927   -9.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5184   -8.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5178  -10.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2252   -9.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9332  -10.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2247   -8.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6406   -9.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3466  -10.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3406   -8.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6365   -8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0535   -8.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0497   -9.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8231   -9.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8294   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9334   -7.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6214   -9.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0162   -9.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1822  -10.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9530  -10.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5579  -10.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3887   -9.3114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5199   -7.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3123   -7.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6863   -8.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3878  -10.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0
 32  2  1  0
  2  3  1  0
  1  3  1  1
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
  6 12  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 15  4  1  0
  4 16  1  0
 16 17  1  0
 13 10  1  6
 15 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  2  0
 24 28  1  0
 27 25  1  0
 25 26  2  0
 26 23  1  0
 27 28  2  0
 28 29  1  0
 29  1  1  0
  1 30  1  0
 30 27  1  0
  3 31  2  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
  4 38  1  0
  4 39  1  0
 16 40  1  0
 13 41  1  0
M  END
> <activity_id>
13459502

> <molregno>
1583302

> <standard_relation>
=

> <pubmed_id>
24900761

> <chembl_id>
CHEMBL2431247

> <full_mwt>
559.62

> <full_molformula>
C31H31F2N5O3

> <canonical_smiles>
CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C1(C)C

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 43 49  0  0  0  0  0  0  0  0999 V2000
   12.1975   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1784   -8.0697    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6051   -5.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8947   -5.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0362   -5.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7526   -4.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1804   -5.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8981   -5.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3562   -5.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3649   -4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6083   -8.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3223   -4.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3221   -6.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1478   -4.3885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9427   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4653   -5.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6110   -4.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1155   -3.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0412   -8.0640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3959   -4.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3252   -7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8981   -4.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7882   -6.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6101   -6.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6101   -5.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0227   -2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1799   -6.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6101   -3.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7483   -5.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0380   -3.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8751   -4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7513   -5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3864   -5.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8920   -3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2776   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8932   -7.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3223   -5.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5756   -6.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1803   -4.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8936   -6.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1420   -5.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892   -3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8988   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 19  1  0
 35 26  1  0
 31  9  1  6
 22  8  1  0
 32  6  2  0
 27 23  2  0
 40 36  1  0
 32 16  1  0
 13 24  1  0
  4  3  1  0
 36 11  2  0
 37 12  1  0
 20 17  1  0
 31 20  1  0
 25 24  1  6
 34 39  2  0
  5 32  1  0
 28 35  1  0
 10 31  1  0
 36  2  1  0
 29 41  1  0
  8 25  1  0
 21 13  2  0
 25 37  1  0
 11 21  1  0
 23 38  1  0
 41 14  1  0
 24 40  2  0
 10 18  2  0
 41  9  2  0
 14 10  1  0
  1 15  1  0
 38 29  2  0
 33 31  1  0
 22 28  1  0
 17  3  2  0
 26  1  1  0
 12 28  1  0
 16  7  1  0
 17 34  1  0
  7  4  2  0
 39  7  1  0
 37  5  1  0
 15 28  1  0
 12 30  2  0
  9 27  1  0
  3 33  1  0
 22 42  1  0
 25 43  1  0
M  END
> <activity_id>
13459501

> <molregno>
1583303

> <standard_relation>
=

> <pubmed_id>
24900761

> <chembl_id>
CHEMBL2431248

> <full_mwt>
585.66

> <full_molformula>
C33H33F2N5O3

> <canonical_smiles>
CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2

> <curated_values>
25.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 42 48  0  0  0  0  0  0  0  0999 V2000
   20.3222   -3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3080   -2.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4928   -2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0861   -2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7642   -1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7109   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4336   -1.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3749   -5.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3738   -6.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0860   -6.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7997   -6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7969   -5.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0842   -4.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5122   -6.4970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6616   -6.4980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0818   -4.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7942   -3.6220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7938   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3701   -2.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3689   -3.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5069   -2.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5063   -4.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2179   -3.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9258   -4.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6374   -3.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3475   -4.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3415   -2.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6333   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0586   -2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0547   -3.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8323   -3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8385   -2.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9426   -1.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6388   -3.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0336   -3.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1997   -4.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9746   -4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5795   -4.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4103   -3.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3640   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6583   -2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0
 35  2  1  0
  2  3  1  0
  1  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 10 16  1  0
 17 18  1  0
 17 21  1  0
 18 19  1  0
 19  4  1  0
  4 20  1  0
 20 21  1  0
 17 14  1  6
 19 22  2  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 31  1  0
 30 28  1  0
 28 29  2  0
 29 26  1  0
 30 31  2  0
 31 32  1  0
 32  1  1  0
  1 33  1  0
 33 30  1  0
  3 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 17 41  1  0
 20 42  1  0
M  END
> <activity_id>
13459499

> <molregno>
1583306

> <standard_relation>
=

> <pubmed_id>
24900761

> <chembl_id>
CHEMBL2431251

> <full_mwt>
571.67

> <full_molformula>
C33H35F2N5O2

> <canonical_smiles>
CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CCCc2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 42 48  0  0  0  0  0  0  0  0999 V2000
    8.2212   -9.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070   -9.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3918   -9.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -9.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632   -8.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -7.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -7.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -8.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739  -12.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728  -12.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849  -13.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987  -12.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959  -12.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831  -11.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112  -13.2533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606  -13.2543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808  -10.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932  -10.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2691   -9.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679  -10.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059   -9.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053  -10.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169  -10.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248  -10.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364  -10.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465  -10.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2405   -9.1462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323   -9.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9576   -9.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537  -10.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312  -10.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7375   -9.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8415   -8.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5378   -9.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9326  -10.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0986  -11.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8736  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4785  -10.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3093  -10.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629  -11.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -9.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0
 35  2  1  0
  2  3  1  0
  1  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 10 16  1  0
 17 18  1  0
 17 21  1  0
 18 19  1  0
 19  4  1  0
  4 20  1  0
 20 21  1  0
 17 14  1  6
 19 22  2  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 31  1  0
 30 28  1  0
 28 29  2  0
 29 26  1  0
 30 31  2  0
 31 32  1  0
 32  1  1  0
  1 33  1  0
 33 30  1  0
  3 34  2  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 17 41  1  0
 20 42  1  0
M  END
> <activity_id>
13459497

> <molregno>
1583308

> <standard_relation>
=

> <pubmed_id>
24900761

> <chembl_id>
CHEMBL2431253

> <full_mwt>
569.66

> <full_molformula>
C33H33F2N5O2

> <canonical_smiles>
CN1C[C@@](C)(c2cc(F)cc(F)c2)N(C/C=C/c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 40 45  0  0  0  0  0  0  0  0999 V2000
   19.9012   -9.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8829   -8.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0718   -8.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6982   -8.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9911  -11.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900  -12.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6980  -12.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4077  -12.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4048  -11.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6962  -11.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1160  -12.6548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2819  -12.6558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6938  -10.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4021   -9.7922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4017   -8.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9863   -8.9778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9851   -9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1107   -8.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1101  -10.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8176   -9.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5255  -10.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8171   -8.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2330   -9.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9389  -10.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9329   -8.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2289   -8.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6459   -8.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6420   -9.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4154  -10.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4217   -8.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5257   -7.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2137   -9.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6085   -9.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7746  -10.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5454  -10.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1503  -10.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9811   -9.5054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1122   -7.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9046   -7.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2786   -8.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0
 32  2  1  0
  2  3  1  0
  1  3  1  1
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
  6 12  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 15  4  1  0
  4 16  1  0
 16 17  1  0
 13 10  1  6
 15 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  2  0
 24 28  1  0
 27 25  1  0
 25 26  2  0
 26 23  1  0
 27 28  2  0
 28 29  1  0
 29  1  1  0
  1 30  1  0
 30 27  1  0
  3 31  2  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
  4 38  1  0
  4 39  1  0
 16 40  1  0
M  END
> <activity_id>
13459503

> <molregno>
1583311

> <standard_relation>
=

> <pubmed_id>
24900761

> <chembl_id>
CHEMBL2431256

> <full_mwt>
545.59

> <full_molformula>
C30H29F2N5O3

> <canonical_smiles>
CN1C[C@@H](c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C1(C)C

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.9378   -4.7823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -5.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -4.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509   -4.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -6.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -5.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515   -6.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -6.8331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563   -7.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -6.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -6.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -5.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047   -6.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5252   -6.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3213   -7.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920   -6.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865   -5.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5211   -4.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7565   -4.1638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -8.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393   -9.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618   -9.3389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179   -8.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  7  1  0
  6  3  1  0
  3  4  2  0
  2  5  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 18 19  3  0
 17 18  1  1
  9 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
M  END
> <activity_id>
13475250

> <molregno>
1586098

> <standard_relation>
=

> <pubmed_id>
24042009

> <chembl_id>
CHEMBL2436944

> <full_mwt>
321.34

> <full_molformula>
C16H15N7O

> <canonical_smiles>
N#C[C@H]1CCC[C@H]1Nc1nc(-c2cn[nH]c2)nc2c(=O)[nH]ccc12

> <curated_values>
0.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.9378   -4.7823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -5.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -4.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509   -4.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -6.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -5.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515   -6.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -6.8331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563   -7.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -6.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -6.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -5.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047   -6.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5252   -6.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3213   -7.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7920   -6.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865   -5.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5211   -4.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7565   -4.1638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -8.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393   -9.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618   -9.3389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179   -8.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  7  1  0
  6  3  1  0
  3  4  2  0
  2  5  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 18 19  3  0
 17 18  1  1
  9 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
M  END
> <activity_id>
13475250

> <molregno>
1586098

> <standard_relation>
=

> <pubmed_id>
24042009

> <chembl_id>
CHEMBL2436944

> <full_mwt>
321.34

> <full_molformula>
C16H15N7O

> <canonical_smiles>
N#C[C@H]1CCC[C@H]1Nc1nc(-c2cn[nH]c2)nc2c(=O)[nH]ccc12

> <curated_values>
0.2

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.9056   -4.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -5.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114   -5.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -6.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085   -7.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140   -6.7600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140   -5.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221   -5.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333   -5.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4536   -6.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -7.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7065   -6.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066   -5.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4386   -4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6714   -4.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -7.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -8.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  7  1  0
  6  3  1  0
  3  4  2  0
  2  5  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 18 19  3  0
 17 18  1  1
  9 20  1  0
 20 21  1  0
M  END
> <activity_id>
13475248

> <molregno>
1586099

> <standard_relation>
=

> <pubmed_id>
24042009

> <chembl_id>
CHEMBL2436945

> <full_mwt>
283.34

> <full_molformula>
C15H17N5O

> <canonical_smiles>
CCc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1

> <curated_values>
0.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.9056   -4.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1985   -5.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114   -5.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -6.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085   -7.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140   -6.7600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140   -5.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221   -5.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333   -5.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4536   -6.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -7.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7065   -6.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3065   -7.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -8.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  7  1  0
  6  3  1  0
  3  4  2  0
  2  5  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 18 19  3  0
 17 18  1  1
  9 20  1  0
 20 21  1  0
M  END
> <activity_id>
13475248

> <molregno>
1586099

> <standard_relation>
=

> <pubmed_id>
24042009

> <chembl_id>
CHEMBL2436945

> <full_mwt>
283.34

> <full_molformula>
C15H17N5O

> <canonical_smiles>
CCc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1

> <curated_values>
0.6

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.4004   -7.2925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -8.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246   -7.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1130   -8.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -9.3404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9582   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455   -9.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523   -9.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -8.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141   -8.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  7  1  0
  6  3  1  0
  3  4  2  0
  2  5  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
M  END
> <activity_id>
13475182

> <molregno>
1586104

> <standard_relation>
=

> <pubmed_id>
24042009

> <chembl_id>
CHEMBL2436949

> <full_mwt>
230.27

> <full_molformula>
C12H14N4O

> <canonical_smiles>
O=c1[nH]ccc2c(NC3CCCC3)ncnc12

> <curated_values>
2.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.4004   -7.2925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -8.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246   -7.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -6.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -8.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246   -8.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130   -8.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -9.3404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169   -9.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -9.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291   -8.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -8.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455   -9.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523   -9.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -8.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7141   -8.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  7  1  0
  6  3  1  0
  3  4  2  0
  2  5  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
M  END
> <activity_id>
13475182

> <molregno>
1586104

> <standard_relation>
=

> <pubmed_id>
24042009

> <chembl_id>
CHEMBL2436949

> <full_mwt>
230.27

> <full_molformula>
C12H14N4O

> <canonical_smiles>
O=c1[nH]ccc2c(NC3CCCC3)ncnc12

> <curated_values>
2.5

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.4864  -11.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0095  -10.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310  -10.9475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2267  -11.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025  -12.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2640   -9.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0425   -9.6787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0468   -8.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2709   -8.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872   -9.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0212   -7.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5712   -7.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2228   -7.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3035  -11.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7084  -12.0769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7159  -10.6615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0916  -11.5769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5640  -12.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8187  -11.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555  -12.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2363  -13.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861  -13.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6461  -13.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384  -11.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
  2  6  1  0
 11 12  1  0
 11 13  2  0
  9 11  1  0
  1 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  4 18  1  0
 19 24  1  0
M  END
> <activity_id>
13500201

> <molregno>
1589015

> <standard_relation>
=

> <pubmed_id>
24094816

> <chembl_id>
CHEMBL2442490

> <full_mwt>
355.3

> <full_molformula>
C14H8F3N3O3S

> <canonical_smiles>
O=C(O)c1csc(-n2nc(-c3ccccc3O)cc2C(F)(F)F)n1

> <curated_values>
22.76

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.4864  -11.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0095  -10.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310  -10.9475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2267  -11.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025  -12.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2640   -9.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0425   -9.6787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0468   -8.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2709   -8.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872   -9.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0212   -7.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5712   -7.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2228   -7.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3035  -11.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7084  -12.0769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7159  -10.6615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0916  -11.5769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9861  -13.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6461  -13.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384  -11.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
  2  6  1  0
 11 12  1  0
 11 13  2  0
  9 11  1  0
  1 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  4 18  1  0
 19 24  1  0
M  END
> <activity_id>
13500201

> <molregno>
1589015

> <standard_relation>
=

> <pubmed_id>
24094816

> <chembl_id>
CHEMBL2442490

> <full_mwt>
355.3

> <full_molformula>
C14H8F3N3O3S

> <canonical_smiles>
O=C(O)c1csc(-n2nc(-c3ccccc3O)cc2C(F)(F)F)n1

> <curated_values>
22.76

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    9.8850  -18.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081  -17.3975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296  -17.6459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253  -18.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012  -18.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6626  -16.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4411  -16.3772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4454  -15.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6695  -15.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1858  -15.9620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4198  -14.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9698  -13.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6214  -14.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7022  -18.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9626  -18.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173  -18.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541  -19.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350  -19.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1046  -18.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3342  -18.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9250  -17.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099  -17.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
  2  6  1  0
 11 12  1  0
 11 13  2  0
  9 11  1  0
  1 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  4 15  1  0
  5 21  1  0
 14 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
M  END
> <activity_id>
13500200

> <molregno>
1589020

> <standard_relation>
=

> <pubmed_id>
24094816

> <chembl_id>
CHEMBL2442495

> <full_mwt>
361.43

> <full_molformula>
C20H15N3O2S

> <canonical_smiles>
Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1

> <curated_values>
51.64

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    9.8850  -18.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4411  -16.3772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4454  -15.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6214  -14.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7022  -18.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9626  -18.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3847  -20.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0448  -19.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6496  -19.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1046  -18.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9210  -18.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3342  -18.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9250  -17.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099  -17.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
  2  6  1  0
 11 12  1  0
 11 13  2  0
  9 11  1  0
  1 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  4 15  1  0
  5 21  1  0
 14 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
M  END
> <activity_id>
13500200

> <molregno>
1589020

> <standard_relation>
=

> <pubmed_id>
24094816

> <chembl_id>
CHEMBL2442495

> <full_mwt>
361.43

> <full_molformula>
C20H15N3O2S

> <canonical_smiles>
Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1

> <curated_values>
51.64

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    9.8850  -18.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081  -17.3975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296  -17.6459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6626  -16.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4411  -16.3772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4454  -15.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6695  -15.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1858  -15.9620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4198  -14.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9698  -13.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6214  -14.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7022  -18.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0448  -19.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6496  -19.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1046  -18.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9210  -18.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3342  -18.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9250  -17.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099  -17.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  2  0
  2  6  1  0
 11 12  1  0
 11 13  2  0
  9 11  1  0
  1 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  4 15  1  0
  5 21  1  0
 14 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 14  1  0
M  END
> <activity_id>
13845447

> <molregno>
1589020

> <standard_relation>
=

> <pubmed_id>
24252546

> <chembl_id>
CHEMBL2442495

> <full_mwt>
361.43

> <full_molformula>
C20H15N3O2S

> <canonical_smiles>
Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1

> <curated_values>
51.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   14.2037   -6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4892   -5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7748   -6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7748   -7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4892   -7.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2037   -7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603   -7.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603   -8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7748   -8.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7748   -9.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603  -10.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3458   -9.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3458   -8.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9182   -5.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5057   -5.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6327   -5.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3307   -6.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603  -10.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603  -11.6917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353  -10.8667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8853  -10.8667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4892  -10.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4892  -10.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1567  -11.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9017  -12.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0767  -12.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8218  -11.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9413  -11.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5544  -11.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1128  -10.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1557   -6.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6807   -5.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
 14 15  1  0
 15 32  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221522

> <molregno>
1590684

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2448536

> <full_mwt>
470.57

> <full_molformula>
C21H29F3N6OS

> <canonical_smiles>
CC[S+]([O-])(=NC)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
7.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   14.2037   -6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4892   -5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7748   -6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7748   -7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4892   -7.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2037   -7.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603   -7.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603   -8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7748   -8.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7748   -9.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603  -10.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3458   -9.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3458   -8.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9182   -5.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5057   -5.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6327   -5.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3307   -6.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603  -10.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603  -11.6917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353  -10.8667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8853  -10.8667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4892  -10.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4892  -10.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1567  -11.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9017  -12.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0767  -12.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8218  -11.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9413  -11.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5544  -11.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1128  -10.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1557   -6.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6807   -5.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 14 17  2  0
 11 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 18 21  1  0
  2  3  1  0
 10 22  1  0
 10 11  2  0
 23 22  1  1
 23 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 13  8  1  0
 24 28  1  6
  1  2  2  0
 28 29  1  0
 14  1  1  0
 28 30  1  0
  4  7  1  0
 17 31  1  0
 14 15  1  0
 15 32  1  0
M  CHG  2  14   1  16  -1
M  END
> <activity_id>
6221522

> <molregno>
1590684

> <standard_relation>
=

> <pubmed_id>
19428251

> <chembl_id>
CHEMBL2448536

> <full_mwt>
470.57

> <full_molformula>
C21H29F3N6OS

> <canonical_smiles>
CC[S+]([O-])(=NC)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1

> <curated_values>
7.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.9740   -4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0127   -2.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770   -4.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2014   -4.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6220   -4.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2163   -3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4436   -4.2440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7092   -4.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151   -3.8474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4257   -4.8668    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218   -4.9118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3691   -5.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  2  0
  1  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  1  1  0
 10 13  1  0
 14 15  2  0
 13 14  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  5  1  0
 20 24  1  0
 23 25  1  0
 15 26  1  0
M  END
> <activity_id>
13835695

> <molregno>
1603490

> <standard_relation>
=

> <pubmed_id>
24157365

> <chembl_id>
CHEMBL3086027

> <full_mwt>
377.42

> <full_molformula>
C18H17F2N3O2S

> <canonical_smiles>
Cc1cn(-c2ccc(CNS(=O)(=O)c3cc(F)ccc3F)cc2)c(C)n1

> <curated_values>
15.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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    6.9063   -7.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2698   -8.4239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4464   -9.8555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3  7  1  0
  1 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 27  1  0
 26 25  1  0
 25 23  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 28 33  1  0
M  END
> <activity_id>
13826015

> <molregno>
1603550

> <standard_relation>
=

> <pubmed_id>
24102193

> <chembl_id>
CHEMBL3086086

> <full_mwt>
444.45

> <full_molformula>
C24H18F2N6O

> <canonical_smiles>
CNc1cc(-c2cccnc2Oc2ccc(Nc3nc4ccc(F)c(F)c4[nH]3)cc2)ccn1

> <curated_values>
18.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   33.1037  -16.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   38.7188  -16.5007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2924  -16.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5781  -16.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.1580  -17.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.1880  -15.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1740  -14.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.9167  -18.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6177  -18.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  1
 12 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20  1  1  0
  1 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 29 23  1  0
 30 29  1  0
 23 30  1  0
M  END
> <activity_id>
13840791

> <molregno>
1605942

> <standard_relation>
=

> <pubmed_id>
24239482

> <chembl_id>
CHEMBL3091580

> <full_mwt>
432.5

> <full_molformula>
C20H24N4O5S

> <canonical_smiles>
O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(S(=O)(=O)C3CC3)c2)nc1

> <curated_values>
0.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   33.7054  -16.9321    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.7315  -16.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0043  -16.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6348  -16.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6336  -17.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3484  -17.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0649  -17.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0620  -16.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3466  -16.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9202  -16.1204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2058  -16.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4913  -16.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2060  -17.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   41.4938  -17.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   35.8088  -16.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0358  -16.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5300  -16.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9936  -17.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7858  -17.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2705  -17.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8158  -14.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8018  -13.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0131  -13.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5390  -14.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0347  -15.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4675  -17.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6557  -18.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4589  -18.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  1
 12 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20  1  1  0
  1 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 31 23  1  0
M  END
> <activity_id>
13840790

> <molregno>
1605943

> <standard_relation>
=

> <pubmed_id>
24239482

> <chembl_id>
CHEMBL3091581

> <full_mwt>
446.53

> <full_molformula>
C21H26N4O5S

> <canonical_smiles>
O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(S(=O)(=O)C3CCC3)c2)nc1

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   28.2923  -17.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.3184  -16.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5913  -17.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2217  -17.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.6518  -18.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6490  -17.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9336  -16.8389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5071  -16.8394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7928  -17.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  1  3  2  0
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  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  1
 12 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20  1  1  0
  1 23  1  0
 17 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 23  1  0
 31 30  1  0
 23 31  1  0
M  END
> <activity_id>
13840789

> <molregno>
1605944

> <standard_relation>
=

> <pubmed_id>
24239482

> <chembl_id>
CHEMBL3091582

> <full_mwt>
446.53

> <full_molformula>
C21H26N4O5S

> <canonical_smiles>
O=C(O)c1ccc(NC(=O)[C@H](CC2CCCCC2)n2cnc(S(=O)(=O)C3CC3)c2)nc1

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   39.6726  -16.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9454  -17.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   39.4000  -18.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0
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 20  1  1  0
  1 23  1  0
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M  END
> <activity_id>
13840788

> <molregno>
1605945

> <standard_relation>
=

> <pubmed_id>
24239482

> <chembl_id>
CHEMBL3091583

> <full_mwt>
460.56

> <full_molformula>
C22H28N4O5S

> <canonical_smiles>
O=C(O)c1ccc(NC(=O)[C@H](CC2CCCCC2)n2cnc(S(=O)(=O)C3CCC3)c2)nc1

> <curated_values>
0.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  6  7  2  0
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  8  9  2  0
  9  4  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
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  7 14  1  0
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 22 18  1  0
 20  1  1  0
  1 23  1  0
 17 24  1  0
 24 25  1  0
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 27 28  1  0
 28 29  1  0
 30 23  1  0
 31 30  1  0
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M  END
> <activity_id>
13840787

> <molregno>
1605946

> <standard_relation>
=

> <pubmed_id>
24239482

> <chembl_id>
CHEMBL3091584

> <full_mwt>
448.5

> <full_molformula>
C20H24N4O6S

> <canonical_smiles>
O=C(O)c1ccc(NC(=O)[C@H](CC2CCOCC2)n2cnc(S(=O)(=O)C3CC3)c2)nc1

> <curated_values>
0.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 20  1  1  0
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M  END
> <activity_id>
13840786

> <molregno>
1605947

> <standard_relation>
=

> <pubmed_id>
24239482

> <chembl_id>
CHEMBL3091585

> <full_mwt>
462.53

> <full_molformula>
C21H26N4O6S

> <canonical_smiles>
O=C(O)c1ccc(NC(=O)[C@H](CC2CCOCC2)n2cnc(S(=O)(=O)C3CCC3)c2)nc1

> <curated_values>
0.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 11  7  2  0
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M  END
> <activity_id>
13845446

> <molregno>
1606497

> <standard_relation>
=

> <pubmed_id>
24252546

> <chembl_id>
CHEMBL3092130

> <full_mwt>
362.41

> <full_molformula>
C19H14N4O2S

> <canonical_smiles>
Nc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1

> <curated_values>
12.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   16.9795  -17.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6986  -18.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4082  -17.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5219  -15.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272  -18.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8456  -18.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  5  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 14 22  1  0
  3 23  1  0
  2 24  1  0
 24 25  1  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 22 29  1  0
 28 30  1  0
 30 31  3  0
M  END
> <activity_id>
13842765

> <molregno>
1607511

> <standard_relation>
=

> <pubmed_id>
24210503

> <chembl_id>
CHEMBL3093133

> <full_mwt>
423.51

> <full_molformula>
C25H29NO5

> <canonical_smiles>
COc1ccc2c(c1O)CCCC(CCCC#N)=C2c1cc(OC)c(OC)c(OC)c1

> <curated_values>
16.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   13.7588  -16.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2325  -17.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6967  -17.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5218  -18.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2144  -18.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2705  -19.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4082  -17.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5219  -15.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272  -18.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8456  -18.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  5  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 14 22  1  0
  3 23  1  0
  2 24  1  0
 24 25  1  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 22 29  1  0
 28 30  1  0
 30 31  3  0
M  END
> <activity_id>
13842765

> <molregno>
1607511

> <standard_relation>
=

> <pubmed_id>
24210503

> <chembl_id>
CHEMBL3093133

> <full_mwt>
423.51

> <full_molformula>
C25H29NO5

> <canonical_smiles>
COc1ccc2c(c1O)CCCC(CCCC#N)=C2c1cc(OC)c(OC)c(OC)c1

> <curated_values>
16.6

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   27.1047   -9.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0561  -13.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2500  -12.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2499  -13.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8635  -14.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1123  -14.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5403  -13.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7758  -13.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3635  -14.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9567  -12.6101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4500   -9.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1832  -13.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8853  -10.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3643  -13.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3635  -10.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5383  -12.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7553  -11.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0742  -12.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9292   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9714  -11.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6005  -11.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8391   -9.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8340  -11.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9311  -11.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7053  -12.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  9  1  0
 11 26  1  0
 16 29  1  0
 18 13  1  0
 15  7  1  0
 17 30  1  0
 19  8  1  0
 22 12  1  0
 12 14  2  0
  4 10  3  0
  9  6  1  0
 13 27  1  0
 25 20  1  0
  3 28  1  0
 23 19  1  0
  7  4  1  0
 26 23  2  0
  1 24  1  0
 21 29  1  0
 29 22  2  0
 18 16  2  0
  2  5  1  0
 21  2  2  0
  2 15  1  0
 14 18  1  0
 12 25  1  0
 19 17  2  0
 30 21  1  0
 30 11  2  0
 23  3  1  0
  6  5  1  0
 14  1  1  0
M  END
> <activity_id>
13842766

> <molregno>
1607515

> <standard_relation>
=

> <pubmed_id>
24210503

> <chembl_id>
CHEMBL3093137

> <full_mwt>
409.48

> <full_molformula>
C24H27NO5

> <canonical_smiles>
COc1ccc2c(c1O)CCCC(CCC#N)=C2c1cc(OC)c(OC)c(OC)c1

> <curated_values>
19.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   27.1047   -9.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0561  -13.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2500  -12.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2499  -13.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8635  -14.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1123  -14.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5403  -13.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7758  -13.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3635  -14.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9567  -12.6101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4125  -11.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4500   -9.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7140  -10.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8212  -13.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4974  -11.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1832  -13.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3643  -13.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3635  -10.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5383  -12.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7553  -11.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0742  -12.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9292   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9714  -11.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6005  -11.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8391   -9.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8340  -11.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9311  -11.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7053  -12.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  9  1  0
 11 26  1  0
 16 29  1  0
 18 13  1  0
 15  7  1  0
 17 30  1  0
 19  8  1  0
 22 12  1  0
 12 14  2  0
  4 10  3  0
  9  6  1  0
 13 27  1  0
 25 20  1  0
  3 28  1  0
 23 19  1  0
  7  4  1  0
 26 23  2  0
  1 24  1  0
 21 29  1  0
 29 22  2  0
 18 16  2  0
  2  5  1  0
 21  2  2  0
  2 15  1  0
 14 18  1  0
 12 25  1  0
 19 17  2  0
 30 21  1  0
 30 11  2  0
 23  3  1  0
  6  5  1  0
 14  1  1  0
M  END
> <activity_id>
13842766

> <molregno>
1607515

> <standard_relation>
=

> <pubmed_id>
24210503

> <chembl_id>
CHEMBL3093137

> <full_mwt>
409.48

> <full_molformula>
C24H27NO5

> <canonical_smiles>
COc1ccc2c(c1O)CCCC(CCC#N)=C2c1cc(OC)c(OC)c(OC)c1

> <curated_values>
19.6

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   32.3234   -3.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7970   -3.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0871   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1352   -3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9061   -4.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4280   -3.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2609   -3.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0862   -5.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7786   -4.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8349   -5.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5861   -5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6537   -3.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4778   -3.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8694   -2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4366   -1.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6079   -1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2201   -2.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1726   -1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   35.8273   -1.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.6516   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6939   -2.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1264   -3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4987   -5.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9729   -3.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5569   -2.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5437   -4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2627   -4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9722   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6911   -4.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2720   -5.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  5  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  1  0
  3 24  1  0
  2 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
M  END
> <activity_id>
13842767

> <molregno>
1607518

> <standard_relation>
=

> <pubmed_id>
24210503

> <chembl_id>
CHEMBL3093140

> <full_mwt>
430.5

> <full_molformula>
C24H30O7

> <canonical_smiles>
COc1ccc2c(c1O)CCCC(CC(O)CO)=C2c1cc(OC)c(OC)c(OC)c1

> <curated_values>
16.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   32.3234   -3.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7970   -3.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.2609   -3.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.8273   -1.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.6939   -2.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.9729   -3.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.9722   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6911   -4.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2720   -5.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  5  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  1  0
  3 24  1  0
  2 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
M  END
> <activity_id>
13842767

> <molregno>
1607518

> <standard_relation>
=

> <pubmed_id>
24210503

> <chembl_id>
CHEMBL3093140

> <full_mwt>
430.5

> <full_molformula>
C24H30O7

> <canonical_smiles>
COc1ccc2c(c1O)CCCC(CC(O)CO)=C2c1cc(OC)c(OC)c(OC)c1

> <curated_values>
16.1

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   13.8187   -3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8021   -4.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4510   -4.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  5  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  1  0
  3 24  1  0
  2 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
M  END
> <activity_id>
13842768

> <molregno>
1607520

> <standard_relation>
=

> <pubmed_id>
24210503

> <chembl_id>
CHEMBL3093142

> <full_mwt>
384.47

> <full_molformula>
C23H28O5

> <canonical_smiles>
CCC1=C(c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)c(O)c2CCC1

> <curated_values>
3.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   15.5839   -3.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0580   -3.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3479   -4.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3952   -3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1662   -4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6878   -4.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5202   -4.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3463   -5.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9515   -2.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2344   -3.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8187   -3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8021   -4.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4510   -4.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  5  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  1  0
  3 24  1  0
  2 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
M  END
> <activity_id>
13842768

> <molregno>
1607520

> <standard_relation>
=

> <pubmed_id>
24210503

> <chembl_id>
CHEMBL3093142

> <full_mwt>
384.47

> <full_molformula>
C23H28O5

> <canonical_smiles>
CCC1=C(c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)c(O)c2CCC1

> <curated_values>
3.3

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
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   23.1906   -5.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2378   -3.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1890   -6.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8802   -5.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9371   -6.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2747   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.9281   -1.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7519   -1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7942   -3.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2264   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0771   -4.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6614   -3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6448   -4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  5  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  7  9  2  0
  8 10  1  0
  9 11  1  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  1  0
  3 24  1  0
  2 25  1  0
 25 26  1  0
  9 27  1  0
M  END
> <activity_id>
13842769

> <molregno>
1607521

> <standard_relation>
=

> <pubmed_id>
24210503

> <chembl_id>
CHEMBL3093143

> <full_mwt>
370.45

> <full_molformula>
C22H26O5

> <canonical_smiles>
COc1ccc2c(c1O)CCCC(C)=C2c1cc(OC)c(OC)c(OC)c1

> <curated_values>
6.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
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   25.3629   -4.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8802   -5.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6448   -4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 14 22  1  0
 22 23  1  0
  3 24  1  0
  2 25  1  0
 25 26  1  0
  9 27  1  0
M  END
> <activity_id>
13842769

> <molregno>
1607521

> <standard_relation>
=

> <pubmed_id>
24210503

> <chembl_id>
CHEMBL3093143

> <full_mwt>
370.45

> <full_molformula>
C22H26O5

> <canonical_smiles>
COc1ccc2c(c1O)CCCC(C)=C2c1cc(OC)c(OC)c(OC)c1

> <curated_values>
6.2

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 66 71  0  0  0  0  0  0  0  0999 V2000
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   21.3001   -4.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2722   -5.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9430   -7.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6978   -5.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8293   -4.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3920   -4.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4200   -3.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2946   -3.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8247   -5.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5741   -3.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8800   -3.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1594   -3.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9064   -2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1671   -2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  2  0
  3 10  1  0
  9 11  1  0
 10 11  1  0
  2 12  1  0
  2 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  6  1  0
  7 18  2  0
  8 19  1  1
  6 20  1  1
 14 21  1  0
 21 22  1  0
 22 15  1  0
  5 23  1  6
  4 24  1  6
 11 25  1  6
  9 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 14 35  1  6
 35 36  1  0
 36 37  1  0
 36 38  2  0
  3 39  1  1
 15 40  1  6
 25 41  1  0
 41 42  1  0
 41 43  2  0
 42 44  1  0
 42 45  1  6
 44 46  1  6
 46 47  1  0
 19 48  1  0
 17 49  1  1
 49 50  1  0
 50 51  1  0
 50 52  2  0
 51 53  1  0
 51 54  1  0
 44 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 55  1  0
 47 61  2  0
 47 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 63 66  1  0
M  END
> <activity_id>
13865889

> <molregno>
1609317

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098547

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <curated_values>
4.25

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 66 71  0  0  0  0  0  0  0  0999 V2000
   18.6359   -3.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6079   -4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1703   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9953   -5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5972   -4.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6251   -3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0627   -3.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2378   -3.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8229   -3.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3679   -5.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7943   -4.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2676   -3.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7013   -4.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3001   -4.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0269   -4.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0549   -3.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3561   -3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4054   -2.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9468   -2.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6531   -2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9704   -5.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5141   -5.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5692   -5.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9673   -5.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0441   -5.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1564   -3.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5305   -6.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7056   -6.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9188   -7.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4822   -8.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8704   -8.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6954   -8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1321   -8.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7438   -7.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2722   -5.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9710   -6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9430   -7.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6978   -5.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9302   -5.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8293   -4.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3920   -4.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6376   -5.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4200   -3.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9696   -4.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6096   -5.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9976   -3.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2946   -3.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1406   -2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9321   -2.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7155   -1.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2896   -1.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9248   -1.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0803   -1.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0730   -0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2541   -5.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5560   -4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8410   -4.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8247   -5.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5293   -6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2415   -5.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3211   -2.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5741   -3.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8800   -3.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1594   -3.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9064   -2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1671   -2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  1  9  2  0
  3 10  1  0
  9 11  1  0
 10 11  1  0
  2 12  1  0
  2 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  6  1  0
  7 18  2  0
  8 19  1  1
  6 20  1  1
 14 21  1  0
 21 22  1  0
 22 15  1  0
  5 23  1  6
  4 24  1  6
 11 25  1  6
  9 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 14 35  1  6
 35 36  1  0
 36 37  1  0
 36 38  2  0
  3 39  1  1
 15 40  1  6
 25 41  1  0
 41 42  1  0
 41 43  2  0
 42 44  1  0
 42 45  1  6
 44 46  1  6
 46 47  1  0
 19 48  1  0
 17 49  1  1
 49 50  1  0
 50 51  1  0
 50 52  2  0
 51 53  1  0
 51 54  1  0
 44 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 55  1  0
 47 61  2  0
 47 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 63 66  1  0
M  END
> <activity_id>
13865893

> <molregno>
1609317

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098547

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <curated_values>
1.02

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 66 71  0  0  0  0  0  0  0  0999 V2000
   18.6359   -3.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6079   -4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1703   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9953   -5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5972   -4.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6251   -3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0627   -3.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2378   -3.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8229   -3.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3679   -5.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7943   -4.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3001   -4.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4054   -2.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9468   -2.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6531   -2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9704   -5.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5141   -5.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7438   -7.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2722   -5.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9710   -6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9430   -7.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6978   -5.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8293   -4.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3920   -4.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6376   -5.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4200   -3.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2946   -3.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1406   -2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9321   -2.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5741   -3.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9064   -2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1671   -2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  1  1  0
  1  9  2  0
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 10 11  1  0
  2 12  1  0
  2 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  6  1  0
  7 18  2  0
  8 19  1  1
  6 20  1  1
 14 21  1  0
 21 22  1  0
 22 15  1  0
  5 23  1  6
  4 24  1  6
 11 25  1  6
  9 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
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 34 29  1  0
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 41 42  1  0
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 63 64  1  0
 63 65  1  0
 63 66  1  0
M  END
> <activity_id>
13865901

> <molregno>
1609317

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098547

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <curated_values>
5.26

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 66 71  0  0  0  0  0  0  0  0999 V2000
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   21.1321   -8.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2722   -5.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9430   -7.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6978   -5.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8293   -4.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3920   -4.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4200   -3.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2946   -3.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9064   -2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1671   -2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  1  9  2  0
  3 10  1  0
  9 11  1  0
 10 11  1  0
  2 12  1  0
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 14 15  1  0
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 17  6  1  0
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  8 19  1  1
  6 20  1  1
 14 21  1  0
 21 22  1  0
 22 15  1  0
  5 23  1  6
  4 24  1  6
 11 25  1  6
  9 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
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 35 36  1  0
 36 37  1  0
 36 38  2  0
  3 39  1  1
 15 40  1  6
 25 41  1  0
 41 42  1  0
 41 43  2  0
 42 44  1  0
 42 45  1  6
 44 46  1  6
 46 47  1  0
 19 48  1  0
 17 49  1  1
 49 50  1  0
 50 51  1  0
 50 52  2  0
 51 53  1  0
 51 54  1  0
 44 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 55  1  0
 47 61  2  0
 47 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 63 66  1  0
M  END
> <activity_id>
13865905

> <molregno>
1609317

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098547

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <curated_values>
0.52

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 66 71  0  0  0  0  0  0  0  0999 V2000
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   18.6079   -4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1703   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9953   -5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5972   -4.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6251   -3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2378   -3.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8229   -3.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3679   -5.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2676   -3.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4200   -3.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 63 66  1  0
M  END
> <activity_id>
13865913

> <molregno>
1609317

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098547

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <curated_values>
3.06

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 41 42  1  0
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 62 63  1  0
 63 64  1  0
 63 65  1  0
 63 66  1  0
M  END
> <activity_id>
13865917

> <molregno>
1609317

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098547

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <curated_values>
1.56

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865925

> <molregno>
1609317

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098547

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <curated_values>
3.17

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 63 64  1  0
 63 65  1  0
 63 66  1  0
M  END
> <activity_id>
13865929

> <molregno>
1609317

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098547

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <curated_values>
1.39

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 66 71  0  0  0  0  0  0  0  0999 V2000
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 63 66  1  0
M  END
> <activity_id>
13865929

> <molregno>
1609317

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098547

> <full_mwt>
893.0

> <full_molformula>
C47H60N2O15

> <canonical_smiles>
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)N(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C

> <curated_values>
1.39

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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M  END
> <activity_id>
13865888

> <molregno>
1609330

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098560

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <curated_values>
1.92

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865892

> <molregno>
1609330

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098560

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <curated_values>
1.58

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865900

> <molregno>
1609330

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098560

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <curated_values>
6.38

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865904

> <molregno>
1609330

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098560

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <curated_values>
0.63

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865912

> <molregno>
1609330

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098560

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 55 68  2  0
 67 69  1  0
 67 70  1  0
M  END
> <activity_id>
13865916

> <molregno>
1609330

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098560

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
13865924

> <molregno>
1609330

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098560

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <curated_values>
2.99

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 70 76  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13865928

> <molregno>
1609330

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098560

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <curated_values>
1.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 70 76  0  0  0  0  0  0  0  0999 V2000
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    1.9784  -17.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671  -17.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8863  -15.7952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7023  -17.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835  -15.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761  -15.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 39  1  0
 39  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  1  8  2  0
  8  9  1  0
 40  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
  6 16  2  0
  7 17  1  1
  5 18  1  1
 12 19  1  0
 19 20  1  0
 20 13  1  0
  4 21  1  6
  3 22  1  6
  9 23  1  6
  8 24  1  0
 12 25  1  6
 25 26  1  0
 26 27  1  0
 26 28  2  0
 15 29  1  1
 13 30  1  6
 23 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 32 35  1  6
 34 36  1  0
 34 37  1  6
 37 38  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 39 43  1  1
 22 44  1  0
 44 45  1  0
 44 46  2  0
 45 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 45  1  0
 42 52  2  0
 40 53  1  6
 29 54  1  0
 17 55  1  0
 36 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 36  1  0
 38 61  2  0
 38 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 63 66  1  0
 55 67  1  0
 55 68  2  0
 67 69  1  0
 67 70  1  0
M  END
> <activity_id>
13865928

> <molregno>
1609330

> <standard_relation>
=

> <pubmed_id>
24332858

> <chembl_id>
CHEMBL3098560

> <full_mwt>
934.99

> <full_molformula>
C48H58N2O17

> <canonical_smiles>
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC(=O)N(C)C)C(=O)[C@]12C)C4(C)C

> <curated_values>
1.4

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   19.9275  -13.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9264  -14.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6411  -14.5734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3576  -14.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3547  -13.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6393  -12.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6392  -12.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3543  -11.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3538  -10.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6399  -10.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9249  -10.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9238  -11.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0676  -12.9143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7867  -14.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4965  -12.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2110  -13.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9234  -12.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9207  -12.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2106  -10.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1936  -10.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9073  -10.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9016   -9.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1836   -9.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4699   -9.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4791  -10.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6234  -10.8437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6  7  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 17 22  1  0
 11 23  1  1
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 25 30  1  0
M  END
> <activity_id>
18904116

> <molregno>
1611943

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL3103867

> <full_mwt>
406.47

> <full_molformula>
C22H23FN6O

> <canonical_smiles>
Nc1ccc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   19.9275  -13.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9264  -14.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6411  -14.5734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3576  -14.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3547  -13.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6393  -12.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6392  -12.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3543  -11.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3538  -10.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6399  -10.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9249  -10.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9238  -11.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0676  -12.9143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7837  -13.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7867  -14.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4965  -12.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2110  -13.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9234  -12.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9207  -12.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1997  -11.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4903  -12.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2120  -14.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2106  -10.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1936  -10.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9073  -10.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9016   -9.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1836   -9.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4699   -9.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4791  -10.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6234  -10.8437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6  7  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 17 22  1  0
 11 23  1  1
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 25 30  1  0
M  END
> <activity_id>
18904116

> <molregno>
1611943

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL3103867

> <full_mwt>
406.47

> <full_molformula>
C22H23FN6O

> <canonical_smiles>
Nc1ccc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1

> <curated_values>
0.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   22.6075   -4.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6064   -5.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3186   -5.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3168   -4.2260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0295   -4.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0303   -5.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7429   -5.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4553   -5.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4506   -4.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7374   -4.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7330   -3.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7270   -1.7665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
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  1 12  1  0
 13 14  1  0
 12 13  2  0
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 20 15  1  0
 18 21  1  0
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 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
M  END
> <activity_id>
13890659

> <molregno>
1614536

> <standard_relation>
=

> <pubmed_id>
24900776

> <chembl_id>
CHEMBL3109337

> <full_mwt>
436.49

> <full_molformula>
C24H25FN4O3

> <canonical_smiles>
COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3)cnc2c1

> <curated_values>
4.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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 10  5  1  0
 10 11  1  0
  1 12  1  0
 13 14  1  0
 12 13  2  0
 14 16  2  0
 15 12  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 11  1  1
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
M  END
> <activity_id>
13890661

> <molregno>
1614536

> <standard_relation>
=

> <pubmed_id>
24900776

> <chembl_id>
CHEMBL3109337

> <full_mwt>
436.49

> <full_molformula>
C24H25FN4O3

> <canonical_smiles>
COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3)cnc2c1

> <curated_values>
3.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  5  4  2  0
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 10  5  1  0
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 13 14  1  0
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 18 19  1  0
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 20 15  1  0
 18 21  1  0
 21 22  1  0
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 11 26  1  0
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 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <activity_id>
13890662

> <molregno>
1614539

> <standard_relation>
=

> <pubmed_id>
24900776

> <chembl_id>
CHEMBL3109340

> <full_mwt>
418.5

> <full_molformula>
C24H26N4O3

> <canonical_smiles>
COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4n3)cnc2c1

> <curated_values>
16.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0
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 18 21  1  0
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 23 24  1  0
 24 25  1  0
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 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
M  END
> <activity_id>
13890660

> <molregno>
1614555

> <standard_relation>
=

> <pubmed_id>
24900776

> <chembl_id>
CHEMBL3109356

> <full_mwt>
436.49

> <full_molformula>
C24H25FN4O3

> <canonical_smiles>
COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5F)c4n3)cnc2c1

> <curated_values>
2.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
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   10.2748   -4.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  2  7  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  5 12  1  0
  3 17  1  0
 15 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END
> <activity_id>
13893972

> <molregno>
1614988

> <standard_relation>
=

> <pubmed_id>
24215237

> <chembl_id>
CHEMBL3109785

> <full_mwt>
305.35

> <full_molformula>
C16H20FN3O2

> <canonical_smiles>
CC(=O)NC[C@@H]1CC(c2ccc(N3CCCC3)c(F)c2)=NO1

> <curated_values>
35.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   17.2705   -3.6360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2258   -2.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5346   -3.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5534   -4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0941   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4697   -2.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8924   -4.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0630   -4.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0547   -5.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4810   -6.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7474   -6.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8676   -5.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6813   -5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0310   -6.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0314   -7.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3114   -7.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5981   -7.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5961   -6.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3162   -6.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8780   -7.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8271   -8.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308   -8.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5926   -8.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1127   -7.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3103   -8.6014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 24  1  0
 17 20  1  0
 16 25  1  0
 11 14  1  0
 13  8  1  1
  7  8  1  0
M  END
> <activity_id>
13893995

> <molregno>
1614990

> <standard_relation>
=

> <pubmed_id>
24215237

> <chembl_id>
CHEMBL3109787

> <full_mwt>
369.46

> <full_molformula>
C17H24FN3O3S

> <canonical_smiles>
CC(C)S(=O)(=O)NC[C@@H]1CC(c2ccc(N3CCCC3)c(F)c2)=NO1

> <curated_values>
18.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   17.2705   -3.6360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2258   -2.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5346   -3.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5534   -4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0941   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4697   -2.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8924   -4.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0630   -4.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0547   -5.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4810   -6.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7474   -6.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8676   -5.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6813   -5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0310   -6.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0314   -7.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3114   -7.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5981   -7.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5961   -6.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3162   -6.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8780   -7.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8271   -8.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308   -8.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5926   -8.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1127   -7.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3103   -8.6014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 24  1  0
 17 20  1  0
 16 25  1  0
 11 14  1  0
 13  8  1  1
  7  8  1  0
M  END
> <activity_id>
13893995

> <molregno>
1614990

> <standard_relation>
=

> <pubmed_id>
24215237

> <chembl_id>
CHEMBL3109787

> <full_mwt>
369.46

> <full_molformula>
C17H24FN3O3S

> <canonical_smiles>
CC(C)S(=O)(=O)NC[C@@H]1CC(c2ccc(N3CCCC3)c(F)c2)=NO1

> <curated_values>
18.6

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   13.8924   -3.3771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8477   -2.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566   -3.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1750   -4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7158   -3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0914   -2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5143   -4.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6851   -4.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6767   -5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1031   -6.2144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3697   -5.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4898   -5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3035   -4.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6533   -6.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6538   -7.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9339   -7.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2207   -7.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2188   -6.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9386   -5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008   -7.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499   -8.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155   -7.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7357   -7.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515   -9.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333  -10.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -8.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9325   -8.3334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 24  1  0
 17 20  1  0
 11 14  1  0
 13  8  1  1
  7  8  1  0
 22 25  1  1
 25 26  1  0
 26 27  2  0
 26 28  1  0
 16 29  1  0
M  END
> <activity_id>
13893991

> <molregno>
1614994

> <standard_relation>
=

> <pubmed_id>
24215237

> <chembl_id>
CHEMBL3109791

> <full_mwt>
426.51

> <full_molformula>
C19H27FN4O4S

> <canonical_smiles>
CC(=O)N[C@H]1CCN(c2ccc(C3=NO[C@H](CNS(=O)(=O)C(C)C)C3)cc2F)C1

> <curated_values>
3.93

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   13.8924   -3.3771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8477   -2.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1566   -3.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1750   -4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7158   -3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0914   -2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5143   -4.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6851   -4.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6767   -5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1031   -6.2144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3697   -5.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4898   -5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3035   -4.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6533   -6.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6538   -7.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9339   -7.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2207   -7.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2188   -6.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9386   -5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008   -7.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499   -8.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538   -8.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155   -7.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7357   -7.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515   -9.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333  -10.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -8.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9325   -8.3334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 24  1  0
 17 20  1  0
 11 14  1  0
 13  8  1  1
  7  8  1  0
 22 25  1  1
 25 26  1  0
 26 27  2  0
 26 28  1  0
 16 29  1  0
M  END
> <activity_id>
13893991

> <molregno>
1614994

> <standard_relation>
=

> <pubmed_id>
24215237

> <chembl_id>
CHEMBL3109791

> <full_mwt>
426.51

> <full_molformula>
C19H27FN4O4S

> <canonical_smiles>
CC(=O)N[C@H]1CCN(c2ccc(C3=NO[C@H](CNS(=O)(=O)C(C)C)C3)cc2F)C1

> <curated_values>
3.93

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   13.4830   -5.2226    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4382   -4.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7472   -4.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7656   -5.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3063   -5.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6819   -4.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1050   -5.9643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2758   -6.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2674   -7.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6939   -8.0596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9604   -7.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807   -6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8942   -6.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2442   -8.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2447   -8.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5248   -9.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8117   -8.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8097   -8.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5296   -7.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0987   -9.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843   -8.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6700   -9.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690  -10.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882  -10.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995  -10.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5235  -10.1786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 14  1  0
 13  8  1  0
  7  8  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 17 20  1  0
 16 26  1  0
M  END
> <activity_id>
13893989

> <molregno>
1614996

> <standard_relation>
=

> <pubmed_id>
24215237

> <chembl_id>
CHEMBL3109793

> <full_mwt>
377.44

> <full_molformula>
C18H20FN3O3S

> <canonical_smiles>
CC(C)S(=O)(=O)NCC1CC(c2ccc(-c3cccnc3)c(F)c2)=NO1

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    7.3882  -10.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995  -10.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5235  -10.1786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 14  1  0
 13  8  1  0
  7  8  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 17 20  1  0
 16 26  1  0
M  END
> <activity_id>
13893989

> <molregno>
1614996

> <standard_relation>
=

> <pubmed_id>
24215237

> <chembl_id>
CHEMBL3109793

> <full_mwt>
377.44

> <full_molformula>
C18H20FN3O3S

> <canonical_smiles>
CC(C)S(=O)(=O)NCC1CC(c2ccc(-c3cccnc3)c(F)c2)=NO1

> <curated_values>
22.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   12.7445   -4.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6788   -4.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1022   -5.9631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2732   -6.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2648   -7.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9506  -10.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365  -10.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 14  1  0
 13  8  1  0
  7  8  1  0
 16 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 21  1  0
 27 28  3  0
 24 27  1  0
M  END
> <activity_id>
13893988

> <molregno>
1614997

> <standard_relation>
=

> <pubmed_id>
24215237

> <chembl_id>
CHEMBL3109794

> <full_mwt>
401.46

> <full_molformula>
C20H20FN3O3S

> <canonical_smiles>
CC(C)S(=O)(=O)NCC1CC(c2ccc(-c3ccc(C#N)cc3)c(F)c2)=NO1

> <curated_values>
16.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   12.7445   -4.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7625   -5.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3033   -5.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6788   -4.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9506  -10.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365  -10.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 14  1  0
 13  8  1  0
  7  8  1  0
 16 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 21  1  0
 27 28  3  0
 24 27  1  0
M  END
> <activity_id>
13893988

> <molregno>
1614997

> <standard_relation>
=

> <pubmed_id>
24215237

> <chembl_id>
CHEMBL3109794

> <full_mwt>
401.46

> <full_molformula>
C20H20FN3O3S

> <canonical_smiles>
CC(C)S(=O)(=O)NCC1CC(c2ccc(-c3ccc(C#N)cc3)c(F)c2)=NO1

> <curated_values>
16.7

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   12.7473   -4.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1051   -5.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0996  -10.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910  -11.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3933  -12.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 14  1  0
 13  8  1  0
  7  8  1  0
 16 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 21  1  0
 27 28  3  0
 25 27  1  0
M  END
> <activity_id>
13893987

> <molregno>
1614998

> <standard_relation>
=

> <pubmed_id>
24215237

> <chembl_id>
CHEMBL3109795

> <full_mwt>
401.46

> <full_molformula>
C20H20FN3O3S

> <canonical_smiles>
CC(C)S(=O)(=O)NCC1CC(c2ccc(-c3cccc(C#N)c3)c(F)c2)=NO1

> <curated_values>
15.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   14.6820   -4.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1051   -5.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6690  -10.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882  -10.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0996  -10.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910  -11.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3933  -12.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 14  1  0
 13  8  1  0
  7  8  1  0
 16 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 21  1  0
 27 28  3  0
 25 27  1  0
M  END
> <activity_id>
13893987

> <molregno>
1614998

> <standard_relation>
=

> <pubmed_id>
24215237

> <chembl_id>
CHEMBL3109795

> <full_mwt>
401.46

> <full_molformula>
C20H20FN3O3S

> <canonical_smiles>
CC(C)S(=O)(=O)NCC1CC(c2ccc(-c3cccc(C#N)c3)c(F)c2)=NO1

> <curated_values>
15.1

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.8289   -5.6935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7842   -4.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932   -5.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1114   -6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6523   -5.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279   -4.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4509   -6.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6217   -6.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6133   -7.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0398   -8.5305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3064   -8.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4265   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2401   -7.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5901   -8.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5906   -9.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8707   -9.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1576   -9.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1556   -8.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8755   -8.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8694  -10.6496    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446   -9.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302   -9.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159   -9.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149  -10.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7341  -11.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454  -10.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312   -8.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327   -7.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 14  1  0
 13  8  1  0
  7  8  1  0
 16 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 21  1  0
 27 28  3  0
 22 27  1  0
M  END
> <activity_id>
13893986

> <molregno>
1614999

> <standard_relation>
=

> <pubmed_id>
24215237

> <chembl_id>
CHEMBL3109796

> <full_mwt>
401.46

> <full_molformula>
C20H20FN3O3S

> <canonical_smiles>
CC(C)S(=O)(=O)NCC1CC(c2ccc(-c3ccccc3C#N)c(F)c2)=NO1

> <curated_values>
12.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.8289   -5.6935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7842   -4.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932   -5.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1114   -6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6523   -5.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279   -4.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4509   -6.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6217   -6.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6133   -7.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0398   -8.5305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3064   -8.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4265   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2401   -7.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5901   -8.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5906   -9.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8707   -9.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1576   -9.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1556   -8.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8755   -8.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8694  -10.6496    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446   -9.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302   -9.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159   -9.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149  -10.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7341  -11.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454  -10.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312   -8.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327   -7.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 14  1  0
 13  8  1  0
  7  8  1  0
 16 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 21  1  0
 27 28  3  0
 22 27  1  0
M  END
> <activity_id>
13893986

> <molregno>
1614999

> <standard_relation>
=

> <pubmed_id>
24215237

> <chembl_id>
CHEMBL3109796

> <full_mwt>
401.46

> <full_molformula>
C20H20FN3O3S

> <canonical_smiles>
CC(C)S(=O)(=O)NCC1CC(c2ccc(-c3ccccc3C#N)c(F)c2)=NO1

> <curated_values>
12.9

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.6982   -5.6397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6539   -4.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9694   -5.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9686   -6.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5138   -5.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8858   -4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237   -6.3744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5024   -6.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4941   -7.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9260   -8.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1995   -8.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3185   -7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   -7.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900   -8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4905   -9.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7774   -9.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0691   -8.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821   -8.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7761  -10.5489    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3648   -9.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6571   -9.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9496   -9.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486  -10.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6610  -10.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3656  -10.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6581   -8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6596   -7.6838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 14  1  0
 13  8  1  1
  7  8  1  0
 16 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 21  1  0
 27 28  3  0
 22 27  1  0
M  END
> <activity_id>
13893985

> <molregno>
1615000

> <standard_relation>
=

> <pubmed_id>
24215237

> <chembl_id>
CHEMBL3108791

> <full_mwt>
401.46

> <full_molformula>
C20H20FN3O3S

> <canonical_smiles>
CC(C)S(=O)(=O)NC[C@@H]1CC(c2ccc(-c3ccccc3C#N)c(F)c2)=NO1

> <curated_values>
29.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.6982   -5.6397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6539   -4.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9694   -5.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9686   -6.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5138   -5.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8858   -4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237   -6.3744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5024   -6.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4941   -7.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9260   -8.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1995   -8.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3185   -7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   -7.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900   -8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4905   -9.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7774   -9.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0691   -8.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821   -8.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7761  -10.5489    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6610  -10.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3656  -10.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6581   -8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6596   -7.6838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  5  1  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  9 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 14  1  0
 13  8  1  1
  7  8  1  0
 16 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 21  1  0
 27 28  3  0
 22 27  1  0
M  END
> <activity_id>
13893985

> <molregno>
1615000

> <standard_relation>
=

> <pubmed_id>
24215237

> <chembl_id>
CHEMBL3108791

> <full_mwt>
401.46

> <full_molformula>
C20H20FN3O3S

> <canonical_smiles>
CC(C)S(=O)(=O)NC[C@@H]1CC(c2ccc(-c3ccccc3C#N)c(F)c2)=NO1

> <curated_values>
29.1

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    4.6452  -13.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423  -13.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269  -12.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140  -13.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152  -13.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273  -12.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 22 23  2  0
 23 18  1  0
 12 24  1  0
 24 25  1  0
M  END
> <activity_id>
13931295

> <molregno>
1621535

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122206

> <full_mwt>
340.39

> <full_molformula>
C17H20N6O2

> <canonical_smiles>
CCN(CC)C(=O)c1nn(C)c2nc(OCc3ccccn3)cnc12

> <curated_values>
31.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0
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 23 18  1  0
 12 24  1  0
 24 25  1  0
M  END
> <activity_id>
13931295

> <molregno>
1621535

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122206

> <full_mwt>
340.39

> <full_molformula>
C17H20N6O2

> <canonical_smiles>
CCN(CC)C(=O)c1nn(C)c2nc(OCc3ccccn3)cnc12

> <curated_values>
31.5

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   12.4790  -15.3152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0
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 14 15  1  0
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 17 18  2  0
 18 13  1  0
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 10 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 10  1  0
M  END
> <activity_id>
13931294

> <molregno>
1621536

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122207

> <full_mwt>
316.36

> <full_molformula>
C19H16N4O

> <canonical_smiles>
Cn1nc(-c2ccccc2)c2ccc(OCc3ccccn3)nc21

> <curated_values>
0.78

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   12.4790  -15.3152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
13931294

> <molregno>
1621536

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122207

> <full_mwt>
316.36

> <full_molformula>
C19H16N4O

> <canonical_smiles>
Cn1nc(-c2ccccc2)c2ccc(OCc3ccccn3)nc21

> <curated_values>
0.78

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   20.3067  -16.3308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 10  1  0
M  END
> <activity_id>
13931293

> <molregno>
1621537

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122208

> <full_mwt>
317.35

> <full_molformula>
C18H15N5O

> <canonical_smiles>
Cn1nc(-c2ccccn2)c2ccc(OCc3ccccn3)nc21

> <curated_values>
11.66

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   20.3067  -16.3308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
13931293

> <molregno>
1621537

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122208

> <full_mwt>
317.35

> <full_molformula>
C18H15N5O

> <canonical_smiles>
Cn1nc(-c2ccccn2)c2ccc(OCc3ccccn3)nc21

> <curated_values>
11.66

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13931292

> <molregno>
1621538

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122209

> <full_mwt>
317.35

> <full_molformula>
C18H15N5O

> <canonical_smiles>
Cn1nc(-c2cccnc2)c2ccc(OCc3ccccn3)nc21

> <curated_values>
24.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13931292

> <molregno>
1621538

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122209

> <full_mwt>
317.35

> <full_molformula>
C18H15N5O

> <canonical_smiles>
Cn1nc(-c2cccnc2)c2ccc(OCc3ccccn3)nc21

> <curated_values>
24.4

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13931291

> <molregno>
1621539

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122210

> <full_mwt>
318.34

> <full_molformula>
C17H14N6O

> <canonical_smiles>
Cn1nc(-c2cccnc2)c2ncc(OCc3ccccn3)nc21

> <curated_values>
22.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13931291

> <molregno>
1621539

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122210

> <full_mwt>
318.34

> <full_molformula>
C17H14N6O

> <canonical_smiles>
Cn1nc(-c2cccnc2)c2ncc(OCc3ccccn3)nc21

> <curated_values>
22.5

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13931290

> <molregno>
1621540

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122211

> <full_mwt>
332.37

> <full_molformula>
C18H16N6O

> <canonical_smiles>
Cc1cccnc1-c1nn(C)c2nc(OCc3ccccn3)cnc12

> <curated_values>
28.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  1  2  2  0
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  3  4  2  0
  4  6  1  0
  5  6  2  0
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  7  8  2  0
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  2 11  1  0
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 13 14  2  0
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 17 18  2  0
 18 13  1  0
  9 19  1  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 10  1  0
 24 25  1  0
M  END
> <activity_id>
13931290

> <molregno>
1621540

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122211

> <full_mwt>
332.37

> <full_molformula>
C18H16N6O

> <canonical_smiles>
Cc1cccnc1-c1nn(C)c2nc(OCc3ccccn3)cnc12

> <curated_values>
28.5

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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   13.4842  -19.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
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 13 14  2  0
 14 15  1  0
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 16 17  1  0
 17 18  2  0
 18 13  1  0
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M  END
> <activity_id>
13931289

> <molregno>
1621541

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122212

> <full_mwt>
332.37

> <full_molformula>
C18H16N6O

> <canonical_smiles>
Cc1ccncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  9 19  1  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 10  1  0
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M  END
> <activity_id>
13931289

> <molregno>
1621541

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122212

> <full_mwt>
332.37

> <full_molformula>
C18H16N6O

> <canonical_smiles>
Cc1ccncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12

> <curated_values>
22.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
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  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 17 18  2  0
 18 13  1  0
  9 19  1  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
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 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <activity_id>
13931288

> <molregno>
1621542

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122213

> <full_mwt>
386.34

> <full_molformula>
C18H13F3N6O

> <canonical_smiles>
Cn1nc(-c2cnccc2C(F)(F)F)c2ncc(OCc3ccccn3)nc21

> <curated_values>
21.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13931288

> <molregno>
1621542

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122213

> <full_mwt>
386.34

> <full_molformula>
C18H13F3N6O

> <canonical_smiles>
Cn1nc(-c2cnccc2C(F)(F)F)c2ncc(OCc3ccccn3)nc21

> <curated_values>
21.4

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
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  2 11  1  0
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 13 14  2  0
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 17 18  2  0
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  9 19  1  0
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 25 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <activity_id>
13931287

> <molregno>
1621543

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122214

> <full_mwt>
384.35

> <full_molformula>
C18H14F2N6O2

> <canonical_smiles>
Cn1nc(-c2ncccc2OC(F)F)c2ncc(OCc3ccccn3)nc21

> <curated_values>
28.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  1  2  2  0
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 17 18  2  0
 18 13  1  0
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 10 20  2  0
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M  END
> <activity_id>
13931287

> <molregno>
1621543

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122214

> <full_mwt>
384.35

> <full_molformula>
C18H14F2N6O2

> <canonical_smiles>
Cn1nc(-c2ncccc2OC(F)F)c2ncc(OCc3ccccn3)nc21

> <curated_values>
28.7

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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  4  6  1  0
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 18 13  1  0
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M  END
> <activity_id>
13931286

> <molregno>
1621544

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122215

> <full_mwt>
366.81

> <full_molformula>
C18H15ClN6O

> <canonical_smiles>
Cc1c(Cl)cncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12

> <curated_values>
14.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13931286

> <molregno>
1621544

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122215

> <full_mwt>
366.81

> <full_molformula>
C18H15ClN6O

> <canonical_smiles>
Cc1c(Cl)cncc1-c1nn(C)c2nc(OCc3ccccn3)cnc12

> <curated_values>
14.1

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13931285

> <molregno>
1621545

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122216

> <full_mwt>
333.36

> <full_molformula>
C17H15N7O

> <canonical_smiles>
Cc1ccnnc1-c1nn(C)c2nc(OCc3ccccn3)cnc12

> <curated_values>
21.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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   14.9170  -26.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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 13 14  2  0
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 17 18  2  0
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M  END
> <activity_id>
13931285

> <molregno>
1621545

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122216

> <full_mwt>
333.36

> <full_molformula>
C17H15N7O

> <canonical_smiles>
Cc1ccnnc1-c1nn(C)c2nc(OCc3ccccn3)cnc12

> <curated_values>
21.5

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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  1  2  2  0
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  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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 13 14  2  0
 14 15  1  0
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 17 18  2  0
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M  END
> <activity_id>
13931284

> <molregno>
1621546

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122217

> <full_mwt>
335.37

> <full_molformula>
C17H17N7O

> <canonical_smiles>
Cc1c(-c2nn(C)c3nc(OCc4ccccn4)cnc23)cnn1C

> <curated_values>
14.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
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 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 16 17  1  0
 17 18  2  0
 18 13  1  0
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 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 10  2  0
 23 24  1  0
 22 25  1  0
M  END
> <activity_id>
13931284

> <molregno>
1621546

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122217

> <full_mwt>
335.37

> <full_molformula>
C17H17N7O

> <canonical_smiles>
Cc1c(-c2nn(C)c3nc(OCc4ccccn4)cnc23)cnn1C

> <curated_values>
14.4

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   13.4003   -4.4446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1139   -3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0
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  3  4  2  0
  4  6  1  0
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  7 10  1  0
  2 11  1  0
 11 12  1  0
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 13 14  2  0
 14 15  1  0
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 18 13  1  0
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M  END
> <activity_id>
13931283

> <molregno>
1621547

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122218

> <full_mwt>
346.39

> <full_molformula>
C19H18N6O

> <canonical_smiles>
CCn1nc(-c2cnccc2C)c2ncc(OCc3ccccn3)nc21

> <curated_values>
13.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   13.4003   -4.4446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1139   -3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  4  6  1  0
  5  6  2  0
  6  7  1  0
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M  END
> <activity_id>
13931283

> <molregno>
1621547

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122218

> <full_mwt>
346.39

> <full_molformula>
C19H18N6O

> <canonical_smiles>
CCn1nc(-c2cnccc2C)c2ncc(OCc3ccccn3)nc21

> <curated_values>
13.8

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
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 13 14  2  0
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 17 18  2  0
 18 13  1  0
  9 19  1  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
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 23 24  2  0
 24 10  1  0
 24 25  1  0
 26 19  1  0
 27 26  1  0
 19 27  1  0
M  END
> <activity_id>
13931282

> <molregno>
1621548

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122219

> <full_mwt>
358.41

> <full_molformula>
C20H18N6O

> <canonical_smiles>
Cc1ccncc1-c1nn(C2CC2)c2nc(OCc3ccccn3)cnc12

> <curated_values>
19.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
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  9 19  1  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 10  1  0
 24 25  1  0
 26 19  1  0
 27 26  1  0
 19 27  1  0
M  END
> <activity_id>
13931282

> <molregno>
1621548

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122219

> <full_mwt>
358.41

> <full_molformula>
C20H18N6O

> <canonical_smiles>
Cc1ccncc1-c1nn(C2CC2)c2nc(OCc3ccccn3)cnc12

> <curated_values>
19.6

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
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 13 14  1  0
 13 15  1  0
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  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
M  END
> <activity_id>
13931297

> <molregno>
1621550

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122221

> <full_mwt>
353.43

> <full_molformula>
C19H23N5O2

> <canonical_smiles>
CCC(C)NC(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12

> <curated_values>
19.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13931297

> <molregno>
1621550

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122221

> <full_mwt>
353.43

> <full_molformula>
C19H23N5O2

> <canonical_smiles>
CCC(C)NC(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12

> <curated_values>
19.8

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13931296

> <molregno>
1621554

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122225

> <full_mwt>
351.41

> <full_molformula>
C19H21N5O2

> <canonical_smiles>
C[C@@H]1CCCN1C(=O)c1nn(C)c2nc(OCc3ccccn3)ccc12

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   -0.4409   -5.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -5.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -6.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -6.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -7.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 12  1  0
 25 26  1  6
M  END
> <activity_id>
13931296

> <molregno>
1621554

> <standard_relation>
=

> <pubmed_id>
24392688

> <chembl_id>
CHEMBL3122225

> <full_mwt>
351.41

> <full_molformula>
C19H21N5O2

> <canonical_smiles>
C[C@@H]1CCCN1C(=O)c1nn(C)c2nc(OCc3ccccn3)ccc12

> <curated_values>
21.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.5878   -7.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729   -4.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332   -7.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793   -4.5898    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426   -6.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269   -5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426   -7.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4424   -5.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940   -5.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -6.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426   -7.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4418   -5.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -4.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878   -5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0136   -5.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108   -5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238   -4.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604   -5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0194   -5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784   -6.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015   -6.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604   -7.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7287   -6.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015   -7.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -3.8915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332   -5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784   -7.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194   -7.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0550   -3.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194   -6.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  2  1  0
  6  2  1  0
 21 19  1  0
 18  9  1  1
 13 25  1  0
  7 22  1  0
 20 14  1  0
 15  4  1  0
 28 30  1  0
  2 29  1  0
 15 19  1  0
  3 28  1  0
 20 27  2  0
 18 20  1  0
 18  6  1  0
  6 16  2  0
 21 24  1  0
 23 12  1  0
  7  5  1  0
  5 26  1  0
  7  3  1  0
 13  9  2  0
  1 27  1  0
 17 15  2  0
 14 21  2  0
  5 10  1  1
 26 30  1  0
 12  8  2  0
 24  1  2  0
  8 17  1  0
 19 23  2  0
 18  5  1  0
  7 11  1  6
 27 22  1  0
M  END
> <activity_id>
13948441

> <molregno>
1623690

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127069

> <full_mwt>
380.42

> <full_molformula>
C21H21FN4O2

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1C[C@H]1CCOC[C@@H]12

> <curated_values>
8.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.5878   -7.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729   -4.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332   -7.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793   -4.5898    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426   -6.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269   -5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426   -7.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4424   -5.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940   -5.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -6.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426   -7.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4418   -5.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -4.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878   -5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0136   -5.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108   -5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238   -4.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604   -5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0194   -5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784   -6.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015   -6.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604   -7.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7287   -6.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015   -7.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -3.8915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332   -5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784   -7.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194   -7.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0550   -3.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194   -6.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  2  1  0
  6  2  1  0
 21 19  1  0
 18  9  1  1
 13 25  1  0
  7 22  1  0
 20 14  1  0
 15  4  1  0
 28 30  1  0
  2 29  1  0
 15 19  1  0
  3 28  1  0
 20 27  2  0
 18 20  1  0
 18  6  1  0
  6 16  2  0
 21 24  1  0
 23 12  1  0
  7  5  1  0
  5 26  1  0
  7  3  1  0
 13  9  2  0
  1 27  1  0
 17 15  2  0
 14 21  2  0
  5 10  1  1
 26 30  1  0
 12  8  2  0
 24  1  2  0
  8 17  1  0
 19 23  2  0
 18  5  1  0
  7 11  1  6
 27 22  1  0
M  END
> <activity_id>
13948441

> <molregno>
1623690

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127069

> <full_mwt>
380.42

> <full_molformula>
C21H21FN4O2

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1C[C@H]1CCOC[C@@H]12

> <curated_values>
8.5

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.1902   -7.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -8.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -9.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -8.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -7.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907  -10.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -9.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -9.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358   -9.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -9.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522  -10.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358  -10.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235  -10.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030  -10.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -9.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786  -10.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621  -10.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621   -9.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643   -9.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -7.2660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907  -11.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887  -10.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737   -9.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854   -9.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8845   -8.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660   -7.9725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571   -8.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670  -10.8579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006   -9.6186    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 11 28  1  0
 24 29  1  0
M  END
> <activity_id>
13948607

> <molregno>
1623692

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127071

> <full_mwt>
403.84

> <full_molformula>
C20H19ClFN3O3

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)c(F)cc1O2

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.1902   -7.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -8.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -9.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -8.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -7.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907  -10.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -9.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -9.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358   -9.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -9.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522  -10.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358  -10.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235  -10.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030  -10.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -9.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786  -10.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621  -10.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621   -9.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643   -9.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -7.2660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907  -11.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887  -10.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737   -9.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854   -9.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8845   -8.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660   -7.9725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571   -8.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670  -10.8579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006   -9.6186    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 11 28  1  0
 24 29  1  0
M  END
> <activity_id>
13948607

> <molregno>
1623692

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127071

> <full_mwt>
403.84

> <full_molformula>
C20H19ClFN3O3

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)c(F)cc1O2

> <curated_values>
22.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.1897   -7.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -8.7200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -9.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -8.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -7.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4619   -9.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  3  2  1  1
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  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
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  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 11 28  1  0
 27 29  1  0
M  END
> <activity_id>
13948602

> <molregno>
1623693

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127072

> <full_mwt>
387.39

> <full_molformula>
C20H19F2N3O3

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)c(F)cc1O2

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0
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  6 16  1  0
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  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
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 23 24  1  0
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 25 26  1  0
 26 27  2  0
 27 19  1  0
 11 28  1  0
 27 29  1  0
M  END
> <activity_id>
13948602

> <molregno>
1623693

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127072

> <full_mwt>
387.39

> <full_molformula>
C20H19F2N3O3

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)c(F)cc1O2

> <curated_values>
27.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  3  8  1  0
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M  END
> <activity_id>
13948606

> <molregno>
1623694

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127073

> <full_mwt>
385.85

> <full_molformula>
C20H20ClN3O3

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13948606

> <molregno>
1623694

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127073

> <full_mwt>
385.85

> <full_molformula>
C20H20ClN3O3

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2

> <curated_values>
23.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 24 28  1  0
M  END
> <activity_id>
13948604

> <molregno>
1623695

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127074

> <full_mwt>
369.4

> <full_molformula>
C20H20FN3O3

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(F)c3)ccc1O2

> <curated_values>
25.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 24 28  1  0
M  END
> <activity_id>
13948604

> <molregno>
1623695

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127074

> <full_mwt>
369.4

> <full_molformula>
C20H20FN3O3

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(F)c3)ccc1O2

> <curated_values>
25.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    5.8138   -5.9318    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 27 28  1  0
M  END
> <activity_id>
13948595

> <molregno>
1623696

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127075

> <full_mwt>
369.4

> <full_molformula>
C20H20FN3O3

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <curated_values>
33.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    4.0960   -5.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  3  2  1  1
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  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
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  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
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  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 27 28  1  0
M  END
> <activity_id>
13948595

> <molregno>
1623696

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127075

> <full_mwt>
369.4

> <full_molformula>
C20H20FN3O3

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <curated_values>
33.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  3  2  1  1
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  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
M  END
> <activity_id>
13948617

> <molregno>
1623697

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127076

> <full_mwt>
352.39

> <full_molformula>
C19H20N4O3

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    2.2704   -8.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547   -7.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9701   -7.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9707   -6.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500   -5.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -6.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
M  END
> <activity_id>
13948617

> <molregno>
1623697

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127076

> <full_mwt>
352.39

> <full_molformula>
C19H20N4O3

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <curated_values>
11.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    4.0169   -8.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -8.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294   -9.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -8.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -8.0592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176  -10.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -9.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494   -9.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -9.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770   -9.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770  -10.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611  -10.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494  -10.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294  -10.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060   -9.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060  -10.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902  -10.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -9.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   -9.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -7.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176  -11.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161  -10.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001   -9.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7155   -9.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161   -8.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9954   -8.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830   -8.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -8.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5665   -8.0982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837   -9.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260   -7.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
  7 22  1  6
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 15 28  1  6
 27 29  1  0
  4 30  2  0
  5 31  1  0
M  END
> <activity_id>
13948623

> <molregno>
1623698

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127077

> <full_mwt>
396.42

> <full_molformula>
C21H21FN4O3

> <canonical_smiles>
C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@]3(N=C(N)N(C)C3=O)[C@H]12

> <curated_values>
8.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    4.0169   -8.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -8.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294   -9.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -8.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -8.0592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176  -10.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -9.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494   -9.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -9.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770   -9.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770  -10.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611  -10.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494  -10.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294  -10.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060   -9.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060  -10.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902  -10.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -9.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   -9.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -7.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176  -11.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161  -10.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001   -9.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7155   -9.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161   -8.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9954   -8.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830   -8.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -8.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5665   -8.0982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837   -9.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260   -7.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
  7 22  1  6
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 15 28  1  6
 27 29  1  0
  4 30  2  0
  5 31  1  0
M  END
> <activity_id>
13948623

> <molregno>
1623698

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127077

> <full_mwt>
396.42

> <full_molformula>
C21H21FN4O3

> <canonical_smiles>
C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@]3(N=C(N)N(C)C3=O)[C@H]12

> <curated_values>
8.8

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6711   -6.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -7.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   -8.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -7.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -6.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -9.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -8.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   -8.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152   -8.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -8.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -9.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152   -9.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   -9.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   -9.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -8.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -9.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443   -9.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443   -8.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -8.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -6.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719  -10.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -9.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6543   -8.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3697   -8.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3702   -7.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -6.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9371   -7.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206   -6.9107    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
  7 22  1  6
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 15 28  1  6
 27 29  1  0
M  END
> <activity_id>
13948594

> <molregno>
1623699

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127078

> <full_mwt>
369.4

> <full_molformula>
C20H20FN3O3

> <canonical_smiles>
C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(N)=N3)[C@H]12

> <curated_values>
34.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6711   -6.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -7.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   -8.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -7.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -6.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -9.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -8.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   -8.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152   -8.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -8.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -9.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152   -9.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   -9.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   -9.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -8.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -9.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443   -9.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443   -8.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -8.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -6.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719  -10.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -9.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6543   -8.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3697   -8.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3702   -7.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -6.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9371   -7.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206   -6.9107    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
  7 22  1  6
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 15 28  1  6
 27 29  1  0
M  END
> <activity_id>
13948594

> <molregno>
1623699

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127078

> <full_mwt>
369.4

> <full_molformula>
C20H20FN3O3

> <canonical_smiles>
C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(N)=N3)[C@H]12

> <curated_values>
34.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6711   -6.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -7.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9443   -8.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -8.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2206   -6.9107    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
  7 22  1  6
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 15 28  1  6
 27 29  1  0
M  END
> <activity_id>
13948596

> <molregno>
1623700

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3124962

> <full_mwt>
385.46

> <full_molformula>
C20H20FN3O2S

> <canonical_smiles>
C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(CSC(N)=N3)[C@H]12

> <curated_values>
31.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    6.2206   -6.9107    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
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  4  5  1  0
  1  5  1  0
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  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
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  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
  7 22  1  6
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 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 15 28  1  6
 27 29  1  0
M  END
> <activity_id>
13948596

> <molregno>
1623700

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3124962

> <full_mwt>
385.46

> <full_molformula>
C20H20FN3O2S

> <canonical_smiles>
C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(CSC(N)=N3)[C@H]12

> <curated_values>
31.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 19 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 19  1  0
 30 31  3  0
 28 30  1  0
M  END
> <activity_id>
13948612

> <molregno>
1623701

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127079

> <full_mwt>
402.45

> <full_molformula>
C23H22N4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@]12C

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  1  5  1  0
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 11 12  2  0
 12 13  1  0
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 16 17  1  0
 17 18  1  0
 15 18  1  0
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  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
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 19 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 19  1  0
 30 31  3  0
 28 30  1  0
M  END
> <activity_id>
13948612

> <molregno>
1623701

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127079

> <full_mwt>
402.45

> <full_molformula>
C23H22N4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@]12C

> <curated_values>
16.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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    3.0831   -8.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511   -7.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933   -5.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651   -8.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7764   -7.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7754   -6.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0574   -6.3839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3490   -6.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246   -6.3869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
  4 23  2  0
  5 24  1  0
 19 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 19  1  0
 29 30  1  0
M  END
> <activity_id>
13948621

> <molregno>
1623702

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127080

> <full_mwt>
396.42

> <full_molformula>
C21H21FN4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@]12C

> <curated_values>
9.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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    7.3562   -7.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6246   -6.3869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
  4 23  2  0
  5 24  1  0
 19 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 19  1  0
 29 30  1  0
M  END
> <activity_id>
13948621

> <molregno>
1623702

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127080

> <full_mwt>
396.42

> <full_molformula>
C21H21FN4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@]12C

> <curated_values>
9.3

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.0836   -6.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9085   -6.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0727   -7.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3568   -8.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553   -7.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -5.6772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -9.6786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827   -8.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504   -7.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3481   -6.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
  4 23  2  0
  5 24  1  0
 19 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 19  1  0
M  END
> <activity_id>
13948631

> <molregno>
1623703

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127081

> <full_mwt>
379.42

> <full_molformula>
C20H21N5O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@]12C

> <curated_values>
1.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.0836   -6.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348   -7.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -7.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656   -7.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085   -6.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -8.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -8.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161   -8.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9277   -7.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6436   -8.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0727   -7.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0564   -6.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481   -6.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
  4 23  2  0
  5 24  1  0
 19 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 19  1  0
M  END
> <activity_id>
13948631

> <molregno>
1623703

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127081

> <full_mwt>
379.42

> <full_molformula>
C20H21N5O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@]12C

> <curated_values>
1.4

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    3.4410   -5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920   -6.1039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -6.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -6.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -5.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -7.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -7.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -7.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870   -6.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035   -7.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035   -7.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9905   -5.3618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
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 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
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 19 23  2  0
 23 24  1  0
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 27 19  1  0
 27 28  1  0
M  END
> <activity_id>
13948600

> <molregno>
1623704

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127082

> <full_mwt>
369.4

> <full_molformula>
C20H20FN3O3

> <canonical_smiles>
C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(N)=N1

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    3.4410   -5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920   -6.1039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -6.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -6.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -5.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -7.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -7.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -7.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870   -6.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035   -7.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035   -7.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870   -8.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -7.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -8.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -6.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -8.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -7.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -7.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -6.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -4.6482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -8.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -7.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254   -7.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1373   -6.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -5.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175   -5.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7087   -5.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -5.3618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
  7 22  1  6
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 27 28  1  0
M  END
> <activity_id>
13948600

> <molregno>
1623704

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127082

> <full_mwt>
369.4

> <full_molformula>
C20H20FN3O3

> <canonical_smiles>
C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(N)=N1

> <curated_values>
30.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.2839   -6.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -7.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662   -7.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090   -6.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -8.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -7.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -7.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -7.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -8.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -9.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -8.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -9.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -9.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570   -8.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570   -7.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -5.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -9.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -8.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650   -7.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764   -7.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754   -6.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571   -6.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489   -6.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -7.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   -5.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -9.1633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529   -5.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9653   -5.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610   -4.2133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820   -5.4472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
  4 28  2  0
  5 29  1  0
 11 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
M  END
> <activity_id>
13948626

> <molregno>
1623705

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127083

> <full_mwt>
447.41

> <full_molformula>
C22H20F3N3O4

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)c(F)cc1O[C@H]1CCOC[C@@H]12

> <curated_values>
7.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.2839   -6.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -7.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662   -7.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090   -6.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -8.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -7.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -7.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -7.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -8.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -9.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -8.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -9.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -9.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570   -8.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570   -7.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -5.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -9.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -8.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650   -7.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764   -7.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754   -6.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571   -6.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489   -6.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -7.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   -5.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -9.1633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9610   -4.2133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820   -5.4472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
  4 28  2  0
  5 29  1  0
 11 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
M  END
> <activity_id>
13948626

> <molregno>
1623705

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127083

> <full_mwt>
447.41

> <full_molformula>
C22H20F3N3O4

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)c(F)cc1O[C@H]1CCOC[C@@H]12

> <curated_values>
7.7

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.2867   -7.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -7.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -8.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -7.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -7.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -9.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -8.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -8.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327   -8.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -8.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -9.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327  -10.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -9.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996  -10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -8.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749  -10.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -9.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -8.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616   -8.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -6.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872  -10.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850   -9.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -8.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9830   -8.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9820   -7.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632   -7.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -7.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554   -8.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643  -10.0468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8362   -7.1677    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
  4 28  2  0
  5 29  1  0
 11 30  1  0
 27 31  1  0
M  END
> <activity_id>
13948627

> <molregno>
1623706

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127084

> <full_mwt>
400.38

> <full_molformula>
C20H18F2N4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)c(F)cc1O[C@H]1CCOC[C@@H]12

> <curated_values>
7.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.2867   -7.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -7.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -8.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -7.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -7.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -9.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -8.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -8.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327   -8.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -8.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -9.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327  -10.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -9.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996  -10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -8.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749  -10.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -9.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -8.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616   -8.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -6.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872  -10.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850   -9.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -8.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9830   -8.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9820   -7.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632   -7.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -7.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554   -8.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643  -10.0468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8362   -7.1677    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
  4 28  2  0
  5 29  1  0
 11 30  1  0
 27 31  1  0
M  END
> <activity_id>
13948627

> <molregno>
1623706

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127084

> <full_mwt>
400.38

> <full_molformula>
C20H18F2N4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)c(F)cc1O[C@H]1CCOC[C@@H]12

> <curated_values>
7.1

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   13.4188   -9.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9294   -6.5784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1211   -9.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5425   -8.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7122   -9.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0701   -7.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9513   -9.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4233   -6.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9462   -5.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6562   -6.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4188   -7.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2675   -7.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2448   -7.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8317   -7.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5425   -9.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7174   -5.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1720   -7.3230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7122   -8.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1211   -8.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2448   -9.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8317   -9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2401   -6.5469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4915   -7.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3593   -6.5811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9513   -8.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1211   -9.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4290   -8.7033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0707   -6.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6620   -7.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3641   -8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 21  1  0
 19 11  1  0
 10 29  1  0
 14  4  1  0
  3 19  1  0
 28 24  1  0
 14 23  1  0
  1  5  1  0
  4 13  1  0
  3 21  1  0
  8 22  1  0
 14 19  1  0
 23 22  1  0
 23 12  2  0
 24 10  2  0
  7 20  2  0
 25  7  1  0
 25 29  1  0
 29 30  2  0
 30  6  1  0
 19 27  1  6
 22 16  1  0
 20 15  1  0
  6 28  2  0
  3  1  1  0
  5 18  1  0
 13 25  2  0
  3 26  1  1
  8  9  1  0
  8 17  2  0
 11 18  1  0
 10  2  1  0
 14 17  1  6
  4 15  2  0
M  END
> <activity_id>
13948625

> <molregno>
1623707

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127085

> <full_mwt>
382.4

> <full_molformula>
C20H19FN4O3

> <canonical_smiles>
CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12

> <curated_values>
8.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   13.4188   -9.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9294   -6.5784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1211   -9.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5425   -8.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7122   -9.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0701   -7.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9513   -9.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4233   -6.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9462   -5.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6562   -6.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4188   -7.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2675   -7.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2448   -7.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8317   -7.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5425   -9.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7174   -5.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1720   -7.3230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7122   -8.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1211   -8.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2448   -9.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8317   -9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2401   -6.5469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4915   -7.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3593   -6.5811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9513   -8.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1211   -9.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4290   -8.7033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0707   -6.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6620   -7.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3641   -8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 21  1  0
 19 11  1  0
 10 29  1  0
 14  4  1  0
  3 19  1  0
 28 24  1  0
 14 23  1  0
  1  5  1  0
  4 13  1  0
  3 21  1  0
  8 22  1  0
 14 19  1  0
 23 22  1  0
 23 12  2  0
 24 10  2  0
  7 20  2  0
 25  7  1  0
 25 29  1  0
 29 30  2  0
 30  6  1  0
 19 27  1  6
 22 16  1  0
 20 15  1  0
  6 28  2  0
  3  1  1  0
  5 18  1  0
 13 25  2  0
  3 26  1  1
  8  9  1  0
  8 17  2  0
 11 18  1  0
 10  2  1  0
 14 17  1  6
  4 15  2  0
M  END
> <activity_id>
13948625

> <molregno>
1623707

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127085

> <full_mwt>
382.4

> <full_molformula>
C20H19FN4O3

> <canonical_smiles>
CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12

> <curated_values>
8.2

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   14.8163  -10.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5646  -11.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -11.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6412  -10.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6571  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6571  -13.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288  -13.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025  -13.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -12.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6791  -11.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1226   -9.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0855  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3329   -9.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -13.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8097  -12.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7951  -12.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5107  -11.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5116  -10.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7921  -10.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0809  -10.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2314  -12.0263    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 26 30  1  0
M  END
> <activity_id>
13948628

> <molregno>
1623708

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127086

> <full_mwt>
382.39

> <full_molformula>
C20H19FN4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(F)c3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
6.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   14.8163  -10.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5646  -11.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -11.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6412  -10.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6571  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6571  -13.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288  -13.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025  -13.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -12.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6791  -11.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1226   -9.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0855  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3329   -9.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -13.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8097  -12.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7951  -12.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5107  -11.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5116  -10.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7921  -10.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0809  -10.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2314  -12.0263    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 26 30  1  0
M  END
> <activity_id>
13948628

> <molregno>
1623708

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127086

> <full_mwt>
382.39

> <full_molformula>
C20H19FN4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(F)c3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
6.6

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   14.8163  -10.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5646  -11.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -11.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6412  -10.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6571  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6571  -13.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288  -13.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025  -13.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -12.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6791  -11.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1226   -9.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0855  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3329   -9.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -13.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8097  -12.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7951  -12.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5107  -11.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5116  -10.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7921  -10.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0809  -10.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2314  -12.0263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 26 30  1  0
M  END
> <activity_id>
13948613

> <molregno>
1623709

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127087

> <full_mwt>
398.85

> <full_molformula>
C20H19ClN4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   14.8163  -10.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5646  -11.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -11.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6412  -10.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6571  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6571  -13.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288  -13.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025  -13.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -12.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6791  -11.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1226   -9.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0855  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3329   -9.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -13.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8097  -12.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7951  -12.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5107  -11.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5116  -10.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7921  -10.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0809  -10.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2314  -12.0263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 26 30  1  0
M  END
> <activity_id>
13948613

> <molregno>
1623709

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127087

> <full_mwt>
398.85

> <full_molformula>
C20H19ClN4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
16.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   14.8163  -10.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5646  -11.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -11.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6412  -10.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6571  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6571  -13.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288  -13.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025  -13.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -12.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6791  -11.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1226   -9.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0855  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3329   -9.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -13.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8097  -12.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7951  -12.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5107  -11.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5116  -10.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7921  -10.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0809  -10.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2314  -12.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9532  -11.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 26 30  1  0
 30 31  1  0
M  END
> <activity_id>
13948629

> <molregno>
1623710

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127088

> <full_mwt>
394.43

> <full_molformula>
C21H22N4O4

> <canonical_smiles>
COc1cncc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1

> <curated_values>
3.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   14.8163  -10.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5646  -11.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -11.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6412  -10.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6571  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692  -12.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6571  -13.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2288  -13.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025  -13.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -12.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -12.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6791  -11.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1226   -9.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0855  -11.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3329   -9.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124  -13.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8097  -12.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7951  -12.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5107  -11.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5116  -10.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7921  -10.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0809  -10.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2314  -12.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9532  -11.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 26 30  1  0
 30 31  1  0
M  END
> <activity_id>
13948629

> <molregno>
1623710

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127088

> <full_mwt>
394.43

> <full_molformula>
C21H22N4O4

> <canonical_smiles>
COc1cncc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1

> <curated_values>
3.7

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   14.3960   -9.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1444   -9.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8085  -10.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4748   -9.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2210   -9.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0922  -11.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6660  -11.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6660  -10.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2590  -10.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7024   -8.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654  -10.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9126   -8.4686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3893  -11.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3751  -10.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0906  -10.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0915   -9.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3719   -9.1699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6609   -9.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8045  -10.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5156  -11.2325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 26 30  1  0
 30 31  3  0
M  END
> <activity_id>
13948630

> <molregno>
1623711

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127089

> <full_mwt>
389.42

> <full_molformula>
C21H19N5O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
2.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   20.5156  -11.2325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 26 30  1  0
 30 31  3  0
M  END
> <activity_id>
13948630

> <molregno>
1623711

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127089

> <full_mwt>
389.42

> <full_molformula>
C21H19N5O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
2.4

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   12.3676  -10.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3630  -10.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
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  4  5  1  0
  1  5  1  0
  6  7  1  0
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  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
M  END
> <activity_id>
13948632

> <molregno>
1623712

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127090

> <full_mwt>
365.39

> <full_molformula>
C19H19N5O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
1.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    9.9219   -9.6442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3630  -10.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
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 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
M  END
> <activity_id>
13948632

> <molregno>
1623712

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127090

> <full_mwt>
365.39

> <full_molformula>
C19H19N5O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
1.2

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    6.5412   -3.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879   -5.2116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 24 28  1  0
M  END
> <activity_id>
13948601

> <molregno>
1623713

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127091

> <full_mwt>
371.82

> <full_molformula>
C19H18ClN3O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    4.1003   -3.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4078   -5.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6878   -6.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -6.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5485   -5.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6879   -5.2116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 24 28  1  0
M  END
> <activity_id>
13948601

> <molregno>
1623713

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127091

> <full_mwt>
371.82

> <full_molformula>
C19H18ClN3O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
29.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    2.9760   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -5.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6878   -6.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -6.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -5.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9744   -3.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538   -3.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412   -3.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879   -5.2116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
  7 22  1  6
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 24 28  1  0
M  END
> <activity_id>
13948599

> <molregno>
1623714

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127092

> <full_mwt>
371.82

> <full_molformula>
C19H18ClN3O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12

> <curated_values>
31.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    3.2753   -3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -4.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -4.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003   -3.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6879   -5.2116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
  7 22  1  6
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 24 28  1  0
M  END
> <activity_id>
13948599

> <molregno>
1623714

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127092

> <full_mwt>
371.82

> <full_molformula>
C19H18ClN3O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12

> <curated_values>
31.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    3.6878   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -4.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003   -3.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8179   -3.5610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 27 28  1  0
M  END
> <activity_id>
13948598

> <molregno>
1623715

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127093

> <full_mwt>
355.37

> <full_molformula>
C19H18FN3O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
31.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    3.0265   -4.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1194   -6.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -6.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -6.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -5.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -2.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -6.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -5.7016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739   -4.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9744   -3.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538   -3.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412   -3.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -3.5610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 27 28  1  0
M  END
> <activity_id>
13948598

> <molregno>
1623715

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127093

> <full_mwt>
355.37

> <full_molformula>
C19H18FN3O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
31.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    3.2753   -3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -4.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -4.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003   -3.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -5.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -5.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353   -5.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -6.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -6.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -6.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -5.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -2.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -6.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -5.7016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739   -4.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9744   -3.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538   -3.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412   -3.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -3.5610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
  7 22  1  6
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 27 28  1  0
M  END
> <activity_id>
13948609

> <molregno>
1623716

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127094

> <full_mwt>
355.37

> <full_molformula>
C19H18FN3O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    3.2753   -3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -4.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -4.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003   -3.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -5.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -5.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353   -5.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -6.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -6.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -6.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -5.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -2.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -6.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -5.7016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739   -4.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9744   -3.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538   -3.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412   -3.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -3.5610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
  7 22  1  6
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 27 28  1  0
M  END
> <activity_id>
13948609

> <molregno>
1623716

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127094

> <full_mwt>
355.37

> <full_molformula>
C19H18FN3O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12

> <curated_values>
22.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.2753   -3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -4.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -4.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003   -3.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -5.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -5.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353   -5.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -6.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -6.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -6.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -5.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9760   -6.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -5.7016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739   -4.7984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9744   -3.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538   -3.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412   -3.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
M  END
> <activity_id>
13948616

> <molregno>
1623717

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127095

> <full_mwt>
338.37

> <full_molformula>
C18H18N4O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.2753   -3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -4.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -4.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003   -3.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -5.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -5.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1194   -6.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6878   -6.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -6.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -5.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -2.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9744   -3.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538   -3.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412   -3.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
M  END
> <activity_id>
13948616

> <molregno>
1623717

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127095

> <full_mwt>
338.37

> <full_molformula>
C18H18N4O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
13.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.2753   -3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -4.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -4.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6878   -6.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -6.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -6.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -5.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -4.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5412   -3.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
  7 22  1  6
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
M  END
> <activity_id>
13948620

> <molregno>
1623718

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127096

> <full_mwt>
338.37

> <full_molformula>
C18H18N4O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@@H]1CCOC[C@H]12

> <curated_values>
9.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  1  5  1  0
  6  7  1  0
  8  9  1  0
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 11 12  2  0
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 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
  7 22  1  6
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
M  END
> <activity_id>
13948620

> <molregno>
1623718

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127096

> <full_mwt>
338.37

> <full_molformula>
C18H18N4O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@@H]1CCOC[C@H]12

> <curated_values>
9.7

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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  1  5  1  0
  6  7  1  0
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  9 10  2  0
 10 11  1  0
 11 12  2  0
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  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
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 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 24 28  1  0
M  END
> <activity_id>
13948608

> <molregno>
1623719

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127097

> <full_mwt>
387.89

> <full_molformula>
C19H18ClN3O2S

> <canonical_smiles>
NC1=N[C@@]2(CS1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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  6  7  1  0
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 17 18  1  0
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  3  8  1  0
 10 19  1  0
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 19 23  2  0
 23 24  1  0
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 25 26  1  0
 26 27  2  0
 27 19  1  0
 24 28  1  0
M  END
> <activity_id>
13948608

> <molregno>
1623719

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127097

> <full_mwt>
387.89

> <full_molformula>
C19H18ClN3O2S

> <canonical_smiles>
NC1=N[C@@]2(CS1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12

> <curated_values>
22.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    3.1807   -4.5564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5115   -4.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544   -3.7718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
13948597

> <molregno>
1623720

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127098

> <full_mwt>
371.44

> <full_molformula>
C19H18FN3O2S

> <canonical_smiles>
NC1=N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12

> <curated_values>
31.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    3.8419   -6.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  1
  7 22  1  6
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 27 28  1  0
M  END
> <activity_id>
13948597

> <molregno>
1623720

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127098

> <full_mwt>
371.44

> <full_molformula>
C19H18FN3O2S

> <canonical_smiles>
NC1=N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12

> <curated_values>
31.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    7.2426   -4.2818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
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  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
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  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 28 29  3  0
 26 28  1  0
M  END
> <activity_id>
13948603

> <molregno>
1623721

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127099

> <full_mwt>
375.43

> <full_molformula>
C22H21N3O3

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.2710   -5.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
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  3  8  1  0
 10 19  1  0
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 23 24  1  0
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 25 26  1  0
 26 27  2  0
 27 19  1  0
 28 29  3  0
 26 28  1  0
M  END
> <activity_id>
13948603

> <molregno>
1623721

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127099

> <full_mwt>
375.43

> <full_molformula>
C22H21N3O3

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2

> <curated_values>
27.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  3  2  1  1
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  4  5  1  0
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 17 18  1  0
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  3  8  1  0
 10 19  1  0
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M  END
> <activity_id>
13948624

> <molregno>
1623722

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127100

> <full_mwt>
402.85

> <full_molformula>
C21H20ClFN2O3

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2

> <curated_values>
8.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    2.9719   -9.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -8.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543   -7.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9696   -7.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703   -6.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2495   -5.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371   -6.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453   -5.1067    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -7.5863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
 10 19  1  0
  1 20  1  0
  6 21  1  6
  7 22  1  1
 19 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 26 28  1  0
 24 29  1  0
M  END
> <activity_id>
13948624

> <molregno>
1623722

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127100

> <full_mwt>
402.85

> <full_molformula>
C21H20ClFN2O3

> <canonical_smiles>
C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2

> <curated_values>
8.8

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
M  END
> <activity_id>
13948610

> <molregno>
1623723

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127101

> <full_mwt>
366.21

> <full_molformula>
C15H16BrN3O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
M  END
> <activity_id>
13948610

> <molregno>
1623723

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127101

> <full_mwt>
366.21

> <full_molformula>
C15H16BrN3O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
22.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7357   -5.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4561   -4.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 28 30  1  0
 30 31  1  0
M  END
> <activity_id>
13948605

> <molregno>
1623724

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127102

> <full_mwt>
393.44

> <full_molformula>
C22H23N3O4

> <canonical_smiles>
COc1cccc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1

> <curated_values>
25.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7357   -5.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4561   -4.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 28 30  1  0
 30 31  1  0
M  END
> <activity_id>
13948605

> <molregno>
1623724

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127102

> <full_mwt>
393.44

> <full_molformula>
C22H23N3O4

> <canonical_smiles>
COc1cccc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1

> <curated_values>
25.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7357   -5.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4561   -4.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4533   -3.8800    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1793   -5.1278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <activity_id>
13948614

> <molregno>
1623725

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127103

> <full_mwt>
429.42

> <full_molformula>
C22H21F2N3O4

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7357   -5.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4561   -4.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4533   -3.8800    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1793   -5.1278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <activity_id>
13948614

> <molregno>
1623725

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127103

> <full_mwt>
429.42

> <full_molformula>
C22H21F2N3O4

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
16.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7342   -5.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314   -4.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 30 31  3  0
 28 30  1  0
M  END
> <activity_id>
13948611

> <molregno>
1623726

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127104

> <full_mwt>
388.43

> <full_molformula>
C22H20N4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7342   -5.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314   -4.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 30 31  3  0
 28 30  1  0
M  END
> <activity_id>
13948611

> <molregno>
1623726

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127104

> <full_mwt>
388.43

> <full_molformula>
C22H20N4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
18.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7342   -5.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314   -4.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 30 31  3  0
 28 30  1  0
M  END
> <activity_id>
13948615

> <molregno>
1623726

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127104

> <full_mwt>
388.43

> <full_molformula>
C22H20N4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7342   -5.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314   -4.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 30 31  3  0
 28 30  1  0
M  END
> <activity_id>
13948615

> <molregno>
1623726

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127104

> <full_mwt>
388.43

> <full_molformula>
C22H20N4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
14.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7357   -5.1247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.1860   -7.6260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 28 30  1  0
 26 31  1  0
M  END
> <activity_id>
13948618

> <molregno>
1623727

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127105

> <full_mwt>
415.85

> <full_molformula>
C21H19ClFN3O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7357   -5.1247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.1860   -7.6260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 28 30  1  0
 26 31  1  0
M  END
> <activity_id>
13948618

> <molregno>
1623727

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127105

> <full_mwt>
415.85

> <full_molformula>
C21H19ClFN3O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
11.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2962   -5.9635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 30  1  0
M  END
> <activity_id>
13948619

> <molregno>
1623728

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127106

> <full_mwt>
382.39

> <full_molformula>
C20H19FN4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
9.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2962   -5.9635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 30  1  0
M  END
> <activity_id>
13948619

> <molregno>
1623728

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127106

> <full_mwt>
382.39

> <full_molformula>
C20H19FN4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
9.8

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2962   -5.9635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 30  1  0
M  END
> <activity_id>
13948622

> <molregno>
1623728

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127106

> <full_mwt>
382.39

> <full_molformula>
C20H19FN4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
9.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2962   -5.9635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 30  1  0
M  END
> <activity_id>
13948622

> <molregno>
1623728

> <standard_relation>
=

> <pubmed_id>
24397738

> <chembl_id>
CHEMBL3127106

> <full_mwt>
382.39

> <full_molformula>
C20H19FN4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
9.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   11.7612   -5.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8418   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863   -5.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -7.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6034   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738   -8.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485   -8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336   -7.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6261   -6.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718   -5.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0330   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2800   -5.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -9.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -8.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   -7.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4576   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4582   -6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7385   -5.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0272   -6.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2962   -5.9635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
  6 16  1  0
  7 15  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 10 21  1  0
  1 22  1  0
  6 23  1  6
  7 24  1  1
 21 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 30  1  0
M  END
> <activity_id>
15112408

> <molregno>
1623728

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3127106

> <full_mwt>
382.39

> <full_molformula>
C20H19FN4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12

> <curated_values>
9.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   23.8017  -20.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2103  -18.8037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5516  -19.2858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2102  -17.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8705  -17.5043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.6168  -16.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7996  -16.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5484  -17.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8733  -19.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6171  -20.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1589  -20.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571  -20.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2105  -19.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6669  -19.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3229  -20.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5092  -20.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0292  -21.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3617  -22.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1790  -22.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6553  -21.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3161  -16.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6473  -15.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5035  -16.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0098  -19.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5565  -20.1602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.2626  -18.7756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.7969  -19.3361    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  9  2  1  0
  2  3  1  0
  3  1  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  2  4  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  1 15  1  0
 21 22  1  0
 21 23  2  0
  7 21  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <activity_id>
13949084

> <molregno>
1623785

> <standard_relation>
=

> <pubmed_id>
24508133

> <chembl_id>
CHEMBL3127163

> <full_mwt>
389.36

> <full_molformula>
C18H10F3N3O2S

> <canonical_smiles>
O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1

> <curated_values>
17.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   13.4928   -2.8854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9050   -2.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0799   -2.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6374   -4.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232   -4.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2084   -4.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9239   -3.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3873   -4.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993   -5.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671   -4.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9544   -4.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7785   -3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0594   -2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3479   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8975   -2.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7054   -4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3327   -5.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7829   -6.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6071   -6.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9790   -5.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5267   -4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  6  5  1  6
  5  7  2  0
  8  6  1  0
  9  8  1  0
  6  9  1  0
  8 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19  1  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 24 27  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <activity_id>
13955756

> <molregno>
1624120

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127494

> <full_mwt>
452.54

> <full_molformula>
C23H24N4O4S

> <canonical_smiles>
O=C(Nc1ccc(S(=O)(=O)c2cnn(C3CCOCC3)c2)cc1)[C@@H]1C[C@H]1c1cccnc1

> <curated_values>
1.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   13.4928   -2.8854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9050   -2.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0799   -2.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6374   -4.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232   -4.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2084   -4.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9239   -3.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3873   -4.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993   -5.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671   -4.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9544   -4.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -4.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2271   -5.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9453   -6.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3522   -4.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0631   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7774   -4.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7785   -3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0594   -2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3479   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2076   -3.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4273   -4.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2516   -4.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5422   -3.3547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8975   -2.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7054   -4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3327   -5.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7829   -6.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6071   -6.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9790   -5.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5267   -4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  6  5  1  6
  5  7  2  0
  8  6  1  0
  9  8  1  0
  6  9  1  0
  8 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19  1  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 24 27  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <activity_id>
13955756

> <molregno>
1624120

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127494

> <full_mwt>
452.54

> <full_molformula>
C23H24N4O4S

> <canonical_smiles>
O=C(Nc1ccc(S(=O)(=O)c2cnn(C3CCOCC3)c2)cc1)[C@@H]1C[C@H]1c1cccnc1

> <curated_values>
1.8

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   36.7801   -6.3225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.1897   -5.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3647   -5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   34.3436   -5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5186   -5.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0760   -7.9772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3618   -7.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6469   -7.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3624   -6.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8260   -7.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2379   -8.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1058   -8.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6657   -9.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1008   -9.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7908   -7.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5017   -7.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2161   -7.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2172   -6.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4980   -6.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7866   -6.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6462   -6.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6413   -7.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3552   -7.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0704   -7.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0674   -6.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3528   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4964   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  5  4  2  0
  4  6  2  0
  7  8  1  0
  9  8  1  6
  8 10  2  0
 11  9  1  0
 12 11  1  0
  9 12  1  0
 11 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22  4  1  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29  1  1  0
  1 31  1  0
M  END
> <activity_id>
13955762

> <molregno>
1624126

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127500

> <full_mwt>
456.55

> <full_molformula>
C22H20N2O5S2

> <canonical_smiles>
CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)c1

> <curated_values>
2.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   37.1897   -5.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3647   -5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9315   -6.3314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.3436   -5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5186   -5.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0760   -7.9772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3618   -7.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6469   -7.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3624   -6.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8260   -7.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2379   -8.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1058   -8.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3930   -7.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6732   -8.3680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6657   -9.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3840   -9.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1008   -9.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7908   -7.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5017   -7.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2161   -7.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2172   -6.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.3552   -7.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0704   -7.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0674   -6.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3528   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4964   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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  7  8  1  0
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 11  9  1  0
 12 11  1  0
  9 12  1  0
 11 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22  4  1  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29  1  1  0
  1 31  1  0
M  END
> <activity_id>
13955762

> <molregno>
1624126

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127500

> <full_mwt>
456.55

> <full_molformula>
C22H20N2O5S2

> <canonical_smiles>
CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)c1

> <curated_values>
2.7

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   10.9141  -13.1774    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206  -12.7623    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  6  5  1  6
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  8  6  1  0
  9  8  1  0
  6  9  1  0
  8 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19  1  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <activity_id>
13955761

> <molregno>
1624127

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127501

> <full_mwt>
462.45

> <full_molformula>
C22H17F3N2O4S

> <canonical_smiles>
O=C(Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)[C@@H]1C[C@H]1c1cccnc1

> <curated_values>
7.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    0.8081  -13.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9128  -11.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015  -12.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6206  -12.7623    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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  8  6  1  0
  9  8  1  0
  6  9  1  0
  8 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19  1  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <activity_id>
13955761

> <molregno>
1624127

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127501

> <full_mwt>
462.45

> <full_molformula>
C22H17F3N2O4S

> <canonical_smiles>
O=C(Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)[C@@H]1C[C@H]1c1cccnc1

> <curated_values>
7.4

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    7.0128  -22.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015  -23.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3806  -23.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8508  -22.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4822  -24.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9361  -25.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  6  5  1  6
  5  7  2  0
  8  6  1  0
  9  8  1  0
  6  9  1  0
  8 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19  1  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <activity_id>
13955760

> <molregno>
1624132

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127506

> <full_mwt>
410.5

> <full_molformula>
C21H22N4O3S

> <canonical_smiles>
CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1

> <curated_values>
11.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.4462  -22.5934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5909  -24.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767  -23.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620  -24.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774  -23.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9361  -25.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
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  6  5  1  6
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  8  6  1  0
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  6  9  1  0
  8 10  1  1
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 12 13  2  0
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 16 17  2  0
 17 18  1  0
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 19  1  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
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 27 28  1  0
 28 29  1  0
M  END
> <activity_id>
13955760

> <molregno>
1624132

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127506

> <full_mwt>
410.5

> <full_molformula>
C21H22N4O3S

> <canonical_smiles>
CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1

> <curated_values>
11.5

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    8.9209  -21.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9399  -23.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9986  -25.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  6  5  1  1
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  8  6  1  0
  9  8  1  0
  6  9  1  0
  8 10  1  6
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 11 12  1  0
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 13 14  1  0
 14 15  2  0
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 19  1  1  0
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M  END
> <activity_id>
13955759

> <molregno>
1624133

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127507

> <full_mwt>
410.5

> <full_molformula>
C21H22N4O3S

> <canonical_smiles>
CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1

> <curated_values>
7.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   11.9986  -25.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
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  9  8  1  0
  6  9  1  0
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 15 10  1  0
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 16 17  2  0
 17 18  1  0
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 21 16  1  0
 19  1  1  0
  1 22  1  0
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 25 26  2  0
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M  END
> <activity_id>
13955759

> <molregno>
1624133

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127507

> <full_mwt>
410.5

> <full_molformula>
C21H22N4O3S

> <canonical_smiles>
CCCn1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1

> <curated_values>
7.1

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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  6  9  1  0
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 15 10  1  0
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 19  1  1  0
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M  END
> <activity_id>
13955758

> <molregno>
1624135

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127509

> <full_mwt>
410.5

> <full_molformula>
C21H22N4O3S

> <canonical_smiles>
CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13955758

> <molregno>
1624135

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127509

> <full_mwt>
410.5

> <full_molformula>
C21H22N4O3S

> <canonical_smiles>
CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1

> <curated_values>
10.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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 24 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
13955757

> <molregno>
1624136

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127510

> <full_mwt>
410.5

> <full_molformula>
C21H22N4O3S

> <canonical_smiles>
CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1

> <curated_values>
9.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   39.6279  -25.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4347  -26.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  6  5  1  1
  5  7  2  0
  8  6  1  0
  9  8  1  0
  6  9  1  0
  8 10  1  6
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19  1  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
13955757

> <molregno>
1624136

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127510

> <full_mwt>
410.5

> <full_molformula>
C21H22N4O3S

> <canonical_smiles>
CC(C)n1cc(S(=O)(=O)c2ccc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)cc2)cn1

> <curated_values>
9.7

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   37.8226   -6.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6476   -6.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2209   -2.6435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.6295   -1.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8045   -1.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0819   -3.0666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0808   -3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.9442   -3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9407   -3.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6597   -4.2962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3731   -3.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0887   -4.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0869   -5.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8017   -5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5161   -5.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5111   -4.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7958   -3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9450   -5.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6577   -5.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3701   -5.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3672   -4.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6460   -3.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9367   -4.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  5  4  2  0
  4  6  2  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 11  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15  4  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21  1  1  0
  1 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <activity_id>
13955766

> <molregno>
1624140

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127514

> <full_mwt>
428.5

> <full_molformula>
C19H16N4O4S2

> <canonical_smiles>
O=S1(=O)N=C(NCc2ccc(S(=O)(=O)c3ccccc3)cc2)Nc2ccncc21

> <curated_values>
0.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   38.2322   -5.5234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.8226   -6.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6476   -6.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2209   -2.6435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.6295   -1.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8045   -1.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0819   -3.0666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0808   -3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7955   -4.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7937   -2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5091   -3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5125   -3.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2278   -4.3005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9442   -3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9407   -3.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6597   -4.2962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3731   -3.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0887   -4.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0869   -5.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8017   -5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5161   -5.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5111   -4.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7958   -3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9450   -5.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6577   -5.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3701   -5.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3672   -4.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6460   -3.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9367   -4.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  5  4  2  0
  4  6  2  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 11  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15  4  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21  1  1  0
  1 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <activity_id>
13955766

> <molregno>
1624140

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127514

> <full_mwt>
428.5

> <full_molformula>
C19H16N4O4S2

> <canonical_smiles>
O=S1(=O)N=C(NCc2ccc(S(=O)(=O)c3ccccc3)cc2)Nc2ccncc21

> <curated_values>
0.8

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.1480   -8.4890    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7385   -9.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633   -9.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -5.6095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -4.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -6.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -6.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4256   -6.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -6.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -7.2663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4319   -8.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5712   -8.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5668   -6.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500   -7.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  1  3  2  0
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 11 10  2  0
 10  7  1  0
 11 12  1  0
 11  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15  4  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21  1  1  0
  1 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
M  END
> <activity_id>
13955765

> <molregno>
1624141

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127515

> <full_mwt>
504.64

> <full_molformula>
C22H28N6O4S2

> <canonical_smiles>
O=S1(=O)N=C(NCc2ccc(S(=O)(=O)N3CCC(N4CCCC4)CC3)cc2)Nc2ccncc21

> <curated_values>
0.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    7.5633   -9.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7210   -4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -6.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -6.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103   -5.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -6.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8605   -6.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -6.0231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760   -7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -6.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048   -7.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031   -8.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178   -8.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319   -8.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271   -7.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7118   -6.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8607   -8.0737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5712   -8.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2818   -8.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828   -7.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668   -6.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8500   -7.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9971   -6.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7483   -7.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3002   -6.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8875   -5.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0807   -6.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  5  4  2  0
  4  6  2  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 11  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15  4  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21  1  1  0
  1 24  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
M  END
> <activity_id>
13955765

> <molregno>
1624141

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127515

> <full_mwt>
504.64

> <full_molformula>
C22H28N6O4S2

> <canonical_smiles>
O=S1(=O)N=C(NCc2ccc(S(=O)(=O)N3CCC(N4CCCC4)CC3)cc2)Nc2ccncc21

> <curated_values>
0.1

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    9.6855  -14.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606  -14.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357  -15.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346  -16.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8493  -17.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657  -16.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5629  -15.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475  -15.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197  -17.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057  -16.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909  -17.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063  -15.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700  -17.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819  -17.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498  -17.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0100  -18.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282  -18.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449  -18.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9918  -15.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9915  -16.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7066  -17.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4205  -16.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4147  -15.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6990  -15.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 12 11  1  6
 11 13  2  0
 14 12  1  0
 15 14  1  0
 12 15  1  0
 14 16  1  1
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8  1  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <activity_id>
13955764

> <molregno>
1624146

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127520

> <full_mwt>
378.45

> <full_molformula>
C21H18N2O3S

> <canonical_smiles>
O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@@H]1C[C@H]1c1cccnc1

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.2757  -15.5553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6855  -14.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606  -14.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357  -15.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346  -16.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8493  -17.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657  -16.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5629  -15.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475  -15.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197  -17.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057  -16.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909  -17.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063  -15.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700  -17.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819  -17.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498  -17.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372  -17.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175  -17.6040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100  -18.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282  -18.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449  -18.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9918  -15.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9915  -16.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7066  -17.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4205  -16.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4147  -15.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6990  -15.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  5 10  1  0
 10 11  1  0
 12 11  1  6
 11 13  2  0
 14 12  1  0
 15 14  1  0
 12 15  1  0
 14 16  1  1
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8  1  1  0
  1 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <activity_id>
13955764

> <molregno>
1624146

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127520

> <full_mwt>
378.45

> <full_molformula>
C21H18N2O3S

> <canonical_smiles>
O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@@H]1C[C@H]1c1cccnc1

> <curated_values>
24.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.1337   -9.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2566   -7.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3988   -7.1956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8207   -7.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6867   -7.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1139   -8.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8246   -7.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5639  -10.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5457   -8.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5688   -9.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9678   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555   -8.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1261  -10.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6895   -8.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8283   -8.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8088   -6.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8569   -8.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8239   -8.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1142   -7.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9696   -8.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7006   -9.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1098   -8.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5398   -7.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5414   -8.8547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478  -10.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9835   -6.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2884   -8.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  9  2  0
  6 15  1  0
  1 13  2  0
 22 21  1  0
 13 25  1  0
 12 24  1  0
 25  8  2  0
 20 14  2  0
 14  5  1  0
 23  4  2  0
  9 23  1  0
  2 12  2  0
  5  3  1  0
 16  3  2  0
 19  6  2  0
 12 20  1  0
 27 10  1  6
  5 11  2  0
 18  7  2  0
 10 17  2  0
  3 19  1  0
  4 19  1  0
 24 18  1  0
 21 27  1  0
 17  1  1  0
 27 22  1  0
 22 18  1  1
  3 26  2  0
  8 10  1  0
 11  2  1  0
M  END
> <activity_id>
13955763

> <molregno>
1624147

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127521

> <full_mwt>
378.45

> <full_molformula>
C21H18N2O3S

> <canonical_smiles>
O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@H]1C[C@@H]1c1cccnc1

> <curated_values>
21.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.1337   -9.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2566   -7.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3988   -7.1956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8207   -7.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6867   -7.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1139   -8.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8246   -7.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5639  -10.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5457   -8.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5688   -9.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9678   -7.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555   -8.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1261  -10.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6895   -8.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8283   -8.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8088   -6.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8569   -8.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8239   -8.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1142   -7.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9696   -8.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7006   -9.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1098   -8.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5398   -7.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5414   -8.8547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478  -10.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9835   -6.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2884   -8.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  9  2  0
  6 15  1  0
  1 13  2  0
 22 21  1  0
 13 25  1  0
 12 24  1  0
 25  8  2  0
 20 14  2  0
 14  5  1  0
 23  4  2  0
  9 23  1  0
  2 12  2  0
  5  3  1  0
 16  3  2  0
 19  6  2  0
 12 20  1  0
 27 10  1  6
  5 11  2  0
 18  7  2  0
 10 17  2  0
  3 19  1  0
  4 19  1  0
 24 18  1  0
 21 27  1  0
 17  1  1  0
 27 22  1  0
 22 18  1  1
  3 26  2  0
  8 10  1  0
 11  2  1  0
M  END
> <activity_id>
13955763

> <molregno>
1624147

> <standard_relation>
=

> <pubmed_id>
24405419

> <chembl_id>
CHEMBL3127521

> <full_mwt>
378.45

> <full_molformula>
C21H18N2O3S

> <canonical_smiles>
O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)[C@H]1C[C@@H]1c1cccnc1

> <curated_values>
21.2

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.4855   -7.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0077   -7.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165   -6.4612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4203   -5.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857   -9.0924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 23  5  2  0
 15  4  1  0
 17  1  1  0
 16 11  1  0
 14 12  1  0
  7  2  1  0
 23  3  1  0
 14 20  1  0
 18 25  1  0
  4  8  1  0
 11 20  1  0
 12 10  1  0
  3  6  1  0
  9 18  1  0
 15 24  1  0
 24 22  1  0
  2 23  1  6
  1  7  1  0
 13 15  1  0
 10 16  1  0
  2 19  1  0
  4 21  1  0
 19  7  1  0
  6 13  1  0
 25 14  1  0
 25 17  1  0
  9  7  1  0
  3 22  1  0
M  END
> <activity_id>
13957298

> <molregno>
1624300

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3124968

> <full_mwt>
349.52

> <full_molformula>
C20H35N3O2

> <canonical_smiles>
CC(C)N1CCN(C(=O)[C@H]2CC23CCN(C2CCOCC2)CC3)CC1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 23  5  2  0
 15  4  1  0
 17  1  1  0
 16 11  1  0
 14 12  1  0
  7  2  1  0
 23  3  1  0
 14 20  1  0
 18 25  1  0
  4  8  1  0
 11 20  1  0
 12 10  1  0
  3  6  1  0
  9 18  1  0
 15 24  1  0
 24 22  1  0
  2 23  1  6
  1  7  1  0
 13 15  1  0
 10 16  1  0
  2 19  1  0
  4 21  1  0
 19  7  1  0
  6 13  1  0
 25 14  1  0
 25 17  1  0
  9  7  1  0
  3 22  1  0
M  END
> <activity_id>
13957298

> <molregno>
1624300

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3124968

> <full_mwt>
349.52

> <full_molformula>
C20H35N3O2

> <canonical_smiles>
CC(C)N1CCN(C(=O)[C@H]2CC23CCN(C2CCOCC2)CC3)CC1

> <curated_values>
13.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    9.1145  -23.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  5  1  0
  8  9  1  0
  8  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  5  1  0
 10 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  3 19  1  0
  3 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 24  1  0
M  END
> <activity_id>
13957297

> <molregno>
1624303

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127675

> <full_mwt>
375.56

> <full_molformula>
C22H37N3O2

> <canonical_smiles>
O=C(C1CC2(CCN(C3CCOCC3)CC2)C1)N1CCN(C2CCC2)CC1

> <curated_values>
5.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  1  1  0
  1  7  1  0
  7  5  1  0
  8  9  1  0
  8  5  1  0
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 12  5  1  0
 10 13  1  0
 13 14  1  0
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 27 24  1  0
M  END
> <activity_id>
13957297

> <molregno>
1624303

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127675

> <full_mwt>
375.56

> <full_molformula>
C22H37N3O2

> <canonical_smiles>
O=C(C1CC2(CCN(C3CCOCC3)CC2)C1)N1CCN(C2CCC2)CC1

> <curated_values>
5.1

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  3  5  1  0
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  5  6  1  0
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 14  1  1  0
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 18 21  1  0
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M  END
> <activity_id>
13957296

> <molregno>
1624307

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127679

> <full_mwt>
363.55

> <full_molformula>
C21H37N3O2

> <canonical_smiles>
CC(C)N1CCN(C(=O)C2CC3(CCN(C4CCOCC4)CC3)C2)CC1

> <curated_values>
3.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    2.5583  -24.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3141  -24.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042  -24.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220  -25.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496  -25.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  3  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 13 14  1  0
 14  1  1  0
  1 15  1  0
 15 13  1  0
 16 17  1  0
 16 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 13  1  0
 18 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
> <activity_id>
13957296

> <molregno>
1624307

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127679

> <full_mwt>
363.55

> <full_molformula>
C21H37N3O2

> <canonical_smiles>
CC(C)N1CCN(C(=O)C2CC3(CCN(C4CCOCC4)CC3)C2)CC1

> <curated_values>
3.6

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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   13.4561   -2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1742   -2.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6325   -1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0556   -0.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6072   -3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0055   -3.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8307   -3.8655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2560   -3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8561   -2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2298   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6408   -1.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2287   -2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2314   -2.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0007   -5.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7935   -5.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0219   -4.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7478   -1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  6 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 14 15  1  0
 15  4  1  0
  4 16  1  0
 16 14  1  0
 17 18  1  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 13  1  0
 19  1  1  0
  1 25  1  0
M  END
> <activity_id>
13957295

> <molregno>
1624312

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127684

> <full_mwt>
369.53

> <full_molformula>
C18H31N3O3S

> <canonical_smiles>
CS(=O)(=O)N1CCC2(CC1)CC(C(=O)N1CCN(C3CCC3)CC1)C2

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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   13.4561   -2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1742   -2.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8076   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6325   -1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0342   -2.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0556   -0.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6072   -3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0055   -3.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8307   -3.8655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2560   -3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8561   -2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2298   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6408   -1.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2287   -2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2196   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2314   -2.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0007   -5.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7935   -5.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0219   -4.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7478   -1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  6 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 14 15  1  0
 15  4  1  0
  4 16  1  0
 16 14  1  0
 17 18  1  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 14  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 13  1  0
 19  1  1  0
  1 25  1  0
M  END
> <activity_id>
13957295

> <molregno>
1624312

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127684

> <full_mwt>
369.53

> <full_molformula>
C18H31N3O3S

> <canonical_smiles>
CS(=O)(=O)N1CCC2(CC1)CC(C(=O)N1CCN(C3CCC3)CC1)C2

> <curated_values>
19.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   29.3833  -16.4643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.3758  -15.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6651  -16.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8573  -16.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3474  -17.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1300  -16.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1236  -16.0217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3370  -15.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4351  -15.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6101  -15.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.5429  -16.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.7405  -14.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9665  -17.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1415  -17.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3741  -17.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  9 10  1  0
  9  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  4  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 21  1  0
 14 25  1  0
 25 26  2  0
 25  7  1  0
 11  1  1  0
  1 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
13957294

> <molregno>
1624320

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127692

> <full_mwt>
426.63

> <full_molformula>
C21H38N4O3S

> <canonical_smiles>
CC(C)S(=O)(=O)N1CCC2(CCN(C(=O)N3CCCN(C4CCC4)CC3)C2)CC1

> <curated_values>
7.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   29.3833  -16.4643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.3758  -15.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6651  -16.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8573  -16.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3474  -17.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1300  -16.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1236  -16.0217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3370  -15.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4351  -15.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6101  -15.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2082  -16.4569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6230  -17.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.5459  -15.9132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5429  -16.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1884  -17.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1886  -15.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9925  -17.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   36.5055  -17.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.2280  -18.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4083  -18.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8025  -15.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7405  -14.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9665  -17.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1415  -17.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3741  -17.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  9 10  1  0
  9  4  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  4  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 21  1  0
 14 25  1  0
 25 26  2  0
 25  7  1  0
 11  1  1  0
  1 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
13957294

> <molregno>
1624320

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127692

> <full_mwt>
426.63

> <full_molformula>
C21H38N4O3S

> <canonical_smiles>
CC(C)S(=O)(=O)N1CCC2(CCN(C(=O)N3CCCN(C4CCC4)CC3)C2)CC1

> <curated_values>
7.8

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.3992  -17.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894  -18.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0388  -17.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
 11 12  1  0
 12 13  2  0
 12  4  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 11 22  1  0
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 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 27  1  0
M  END
> <activity_id>
13957293

> <molregno>
1624321

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127693

> <full_mwt>
410.56

> <full_molformula>
C24H34N4O2

> <canonical_smiles>
O=C(c1ccccc1)N1CCC2(CC1)CCN(C(=O)N1CCN(C3CCC3)CC1)C2

> <curated_values>
8.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   10.4687  -19.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2627  -18.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0388  -17.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
 11 12  1  0
 12 13  2  0
 12  4  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 11 22  1  0
 11 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 27  1  0
M  END
> <activity_id>
13957293

> <molregno>
1624321

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127693

> <full_mwt>
410.56

> <full_molformula>
C24H34N4O2

> <canonical_smiles>
O=C(c1ccccc1)N1CCC2(CC1)CCN(C(=O)N1CCN(C3CCC3)CC1)C2

> <curated_values>
8.8

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   14.4527   -2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1547   -2.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1800   -2.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0305   -1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2056   -1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8037   -2.4443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2184   -3.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0434   -3.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787   -2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6134   -1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4380   -1.3613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2222   -0.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5559   -1.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7346   -1.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3247   -2.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0856   -1.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6956   -0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8685   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9101   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2985   -2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3461   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
  9 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 11 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
M  END
> <activity_id>
13957303

> <molregno>
1624326

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127698

> <full_mwt>
349.52

> <full_molformula>
C20H35N3O2

> <canonical_smiles>
CC(C)N1CCN(C(=O)C2CC23CCN(C2CCOCC2)CC3)CC1

> <curated_values>
5.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   14.4527   -2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1547   -2.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1800   -2.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0305   -1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2056   -1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8037   -2.4443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2184   -3.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0434   -3.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787   -2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6134   -1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4380   -1.3613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2222   -0.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3247   -2.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6956   -0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8685   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2985   -2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3461   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
  9 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 11 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
M  END
> <activity_id>
13957303

> <molregno>
1624326

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127698

> <full_mwt>
349.52

> <full_molformula>
C20H35N3O2

> <canonical_smiles>
CC(C)N1CCN(C(=O)C2CC23CCN(C2CCOCC2)CC3)CC1

> <curated_values>
5.4

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   24.9437   -2.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6456   -3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6709   -2.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5214   -1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6965   -1.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2947   -2.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7094   -3.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5344   -3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4697   -2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1043   -1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9289   -1.6114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7132   -0.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0469   -1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2256   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8158   -2.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0610   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3183   -2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1392   -2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1865   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3595   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4010   -1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0983   -2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1259   -1.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
  9 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 11 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 24 23  1  0
 25 24  1  0
 23 25  1  0
M  END
> <activity_id>
13957302

> <molregno>
1624327

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127699

> <full_mwt>
347.5

> <full_molformula>
C20H33N3O2

> <canonical_smiles>
O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CC2)CC1

> <curated_values>
8.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
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   30.1259   -1.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
  9 17  1  0
 13 14  1  0
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 11 22  1  0
 18 19  1  0
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 20 21  1  0
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 20 23  1  0
 24 23  1  0
 25 24  1  0
 23 25  1  0
M  END
> <activity_id>
13957302

> <molregno>
1624327

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127699

> <full_mwt>
347.5

> <full_molformula>
C20H33N3O2

> <canonical_smiles>
O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CC2)CC1

> <curated_values>
8.4

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   35.7265   -2.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.3043   -1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.2526   -2.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8871   -1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.3454   -1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7818   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
  9 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 11 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
M  END
> <activity_id>
13957301

> <molregno>
1624328

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127700

> <full_mwt>
361.53

> <full_molformula>
C21H35N3O2

> <canonical_smiles>
O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CCC2)CC1

> <curated_values>
3.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   35.7265   -2.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4285   -2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4537   -1.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3043   -1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4793   -1.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.4922   -2.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.2526   -2.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8871   -1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7118   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8297   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.3454   -1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7818   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
  9 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 11 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
M  END
> <activity_id>
13957301

> <molregno>
1624328

> <standard_relation>
=

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127700

> <full_mwt>
361.53

> <full_molformula>
C21H35N3O2

> <canonical_smiles>
O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CCC2)CC1

> <curated_values>
3.9

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.5865   -6.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3138   -6.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -5.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3241   -5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5484   -4.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
  9 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 11 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
M  END
> <activity_id>
13957300

> <molregno>
1624329

> <standard_relation>
<

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127701

> <full_mwt>
375.56

> <full_molformula>
C22H37N3O2

> <canonical_smiles>
O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CCCC2)CC1

> <curated_values>
2.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
  9 17  1  0
 13 14  1  0
 14 15  1  0
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 16 17  1  0
 11 18  1  0
 11 22  1  0
 18 19  1  0
 19 20  1  0
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 23 24  1  0
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 27 23  1  0
M  END
> <activity_id>
13957300

> <molregno>
1624329

> <standard_relation>
<

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127701

> <full_mwt>
375.56

> <full_molformula>
C22H37N3O2

> <canonical_smiles>
O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CCCC2)CC1

> <curated_values>
2.2

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
   34.4220  -10.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1237  -11.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1490  -10.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9999   -9.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1754   -9.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7736  -10.6066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1882  -11.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0128  -11.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9490  -10.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5822   -9.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4065   -9.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1912   -8.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5264   -9.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7053   -9.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2956  -10.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7132  -11.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5404  -11.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7957  -10.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6163  -10.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0534   -9.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.6637   -8.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8369   -8.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8776   -9.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2606  -10.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0811  -10.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5208   -9.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1338   -8.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3071   -8.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
  9 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 11 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <activity_id>
13957299

> <molregno>
1624336

> <standard_relation>
<

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127708

> <full_mwt>
387.61

> <full_molformula>
C24H41N3O

> <canonical_smiles>
O=C(C1CC12CCN(C1CCCCC1)CC2)N1CCN(C2CCCCC2)CC1

> <curated_values>
1.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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   36.8369   -8.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.1338   -8.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3071   -8.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  1  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  1  1  0
  6  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
  9 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 11 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <activity_id>
13957299

> <molregno>
1624336

> <standard_relation>
<

> <pubmed_id>
24410637

> <chembl_id>
CHEMBL3127708

> <full_mwt>
387.61

> <full_molformula>
C24H41N3O

> <canonical_smiles>
O=C(C1CC12CCN(C1CCCCC1)CC2)N1CCN(C2CCCCC2)CC1

> <curated_values>
1.7

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 36  0  0  0  0  0  0  0  0999 V2000
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    9.2437   -3.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4401   -3.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9907   -2.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0114   -2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8077   -2.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  4  7  1  0
  2 12  1  0
 13 12  1  1
  5 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 13  1  0
 17 22  1  0
 17 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 26  1  0
 27 28  1  0
 23 27  1  0
 22 29  1  0
 26 30  1  0
 30 28  1  0
 28 29  1  0
 26 31  1  0
M  END
> <activity_id>
13961670

> <molregno>
1624512

> <standard_relation>
=

> <pubmed_id>
24422550

> <chembl_id>
CHEMBL3127882

> <full_mwt>
426.56

> <full_molformula>
C24H34N4O3

> <canonical_smiles>
O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCCC1

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 36  0  0  0  0  0  0  0  0999 V2000
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    5.0721   -5.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4783   -6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621   -6.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2003   -5.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5535   -2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0114   -2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8077   -2.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  4  7  1  0
  2 12  1  0
 13 12  1  1
  5 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 13  1  0
 17 22  1  0
 17 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 26  1  0
 27 28  1  0
 23 27  1  0
 22 29  1  0
 26 30  1  0
 30 28  1  0
 28 29  1  0
 26 31  1  0
M  END
> <activity_id>
13961670

> <molregno>
1624512

> <standard_relation>
=

> <pubmed_id>
24422550

> <chembl_id>
CHEMBL3127882

> <full_mwt>
426.56

> <full_molformula>
C24H34N4O3

> <canonical_smiles>
O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCCC1

> <curated_values>
3.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
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   18.9174   -5.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3797   -4.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2088   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6667   -1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4630   -2.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6076   -3.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9017   -4.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8968   -5.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6041   -5.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3162   -5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6006   -6.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1959   -3.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  4  7  1  0
  2 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 21  1  0
 22 23  1  0
 18 22  1  0
 17 24  1  0
 21 25  1  0
 25 23  1  0
 23 24  1  0
 21 26  1  0
 12 27  1  0
 12 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 28 33  1  1
M  END
> <activity_id>
13961669

> <molregno>
1624513

> <standard_relation>
=

> <pubmed_id>
24422550

> <chembl_id>
CHEMBL3127883

> <full_mwt>
454.62

> <full_molformula>
C26H38N4O3

> <canonical_smiles>
C[C@@H]1CN(c2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(C3CCCC3)n2)C[C@H](C)O1

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   16.0205   -3.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0193   -3.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7274   -4.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4369   -3.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4342   -3.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7256   -2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1115   -4.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1336   -5.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9174   -5.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3797   -4.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8815   -4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3113   -4.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1404   -2.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8496   -3.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1373   -1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5558   -2.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1997   -2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3516   -2.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8990   -2.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0954   -2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6460   -2.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3636   -1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9283   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2088   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6667   -1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4630   -2.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6076   -3.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9017   -4.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8968   -5.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6041   -5.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3162   -5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6006   -6.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1959   -3.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  4  7  1  0
  2 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 21  1  0
 22 23  1  0
 18 22  1  0
 17 24  1  0
 21 25  1  0
 25 23  1  0
 23 24  1  0
 21 26  1  0
 12 27  1  0
 12 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 28 33  1  1
M  END
> <activity_id>
13961669

> <molregno>
1624513

> <standard_relation>
=

> <pubmed_id>
24422550

> <chembl_id>
CHEMBL3127883

> <full_mwt>
454.62

> <full_molformula>
C26H38N4O3

> <canonical_smiles>
C[C@@H]1CN(c2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(C3CCCC3)n2)C[C@H](C)O1

> <curated_values>
20.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   27.7996   -3.6195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7985   -4.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5065   -4.8480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2160   -4.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2133   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5047   -3.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8906   -4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9127   -5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6965   -5.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1588   -5.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6606   -4.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0904   -4.8471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9195   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6287   -3.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9164   -2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3349   -3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9788   -2.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1307   -2.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6781   -2.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8745   -3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4251   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1428   -2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7074   -1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9879   -1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4458   -1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2421   -2.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3867   -4.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6808   -4.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6759   -5.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3832   -6.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0953   -5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3797   -6.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9750   -4.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
  7  4  1  6
  2 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 21  1  0
 22 23  1  0
 18 22  1  0
 17 24  1  0
 21 25  1  0
 25 23  1  0
 23 24  1  0
 21 26  1  0
 12 27  1  0
 12 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 28 33  1  1
M  END
> <activity_id>
13961668

> <molregno>
1624514

> <standard_relation>
=

> <pubmed_id>
24422550

> <chembl_id>
CHEMBL3127884

> <full_mwt>
456.59

> <full_molformula>
C25H36N4O4

> <canonical_smiles>
C[C@@H]1CN(c2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c([C@H]3CCCO3)n2)C[C@H](C)O1

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   27.7996   -3.6195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7985   -4.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5065   -4.8480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2160   -4.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2133   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5047   -3.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8906   -4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9127   -5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6965   -5.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1588   -5.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6606   -4.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0904   -4.8471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9195   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6287   -3.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9164   -2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3349   -3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9788   -2.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1307   -2.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6781   -2.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8745   -3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4251   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1428   -2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7074   -1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9879   -1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4458   -1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2421   -2.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3867   -4.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6808   -4.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6759   -5.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3832   -6.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0953   -5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3797   -6.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9750   -4.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
  7  4  1  6
  2 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 19 21  1  0
 20 21  1  0
 22 23  1  0
 18 22  1  0
 17 24  1  0
 21 25  1  0
 25 23  1  0
 23 24  1  0
 21 26  1  0
 12 27  1  0
 12 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 28 33  1  1
M  END
> <activity_id>
13961668

> <molregno>
1624514

> <standard_relation>
=

> <pubmed_id>
24422550

> <chembl_id>
CHEMBL3127884

> <full_mwt>
456.59

> <full_molformula>
C25H36N4O4

> <canonical_smiles>
C[C@@H]1CN(c2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c([C@H]3CCCO3)n2)C[C@H](C)O1

> <curated_values>
23.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6897  -10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021  -10.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -9.5679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897   -9.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897   -8.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -9.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773  -10.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -9.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -9.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564  -10.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679  -10.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470  -10.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5411  -11.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554  -11.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624  -11.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212  -12.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690  -11.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8318   -9.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279  -10.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406  -10.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577  -10.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2575   -9.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9716   -8.3343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6847   -8.7424    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0
  7  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 11 13  1  0
 16 18  1  0
 12 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <activity_id>
13963150

> <molregno>
1624528

> <standard_relation>
=

> <pubmed_id>
24428186

> <chembl_id>
CHEMBL3127898

> <full_mwt>
401.39

> <full_molformula>
C21H18F3N3O2

> <canonical_smiles>
Cc1cn(-c2ccc3c(c2O)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)cn1

> <curated_values>
10.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6897  -10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6872   -9.5721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9716   -8.3343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6847   -8.7424    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0
  7  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 11 13  1  0
 16 18  1  0
 12 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <activity_id>
13963150

> <molregno>
1624528

> <standard_relation>
=

> <pubmed_id>
24428186

> <chembl_id>
CHEMBL3127898

> <full_mwt>
401.39

> <full_molformula>
C21H18F3N3O2

> <canonical_smiles>
Cc1cn(-c2ccc3c(c2O)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)cn1

> <curated_values>
10.4

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.2144   -9.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079   -9.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937  -10.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990  -10.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6298   -9.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6261  -10.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318  -10.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0416  -10.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0414   -9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3352   -9.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353   -8.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430   -8.0673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6276   -8.0671    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287   -7.6560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7470  -10.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0
  8  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 12 14  1  0
 17 19  1  0
 13 20  2  0
  2  1  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 25 32  1  0
M  END
> <activity_id>
13961809

> <molregno>
1624535

> <standard_relation>
=

> <pubmed_id>
24428186

> <chembl_id>
CHEMBL3127905

> <full_mwt>
450.39

> <full_molformula>
C21H18F4N4O3

> <canonical_smiles>
Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1

> <curated_values>
17.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.2144   -9.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079   -9.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937  -10.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990  -10.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -9.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -9.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -8.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885  -10.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910   -9.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873   -9.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -9.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6872  -11.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -9.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -9.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6261  -10.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318  -10.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0414   -9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7470  -10.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0
  8  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  0
 14 15  1  0
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 17 18  2  0
 18 14  1  0
 12 14  1  0
 17 19  1  0
 13 20  2  0
  2  1  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 25 32  1  0
M  END
> <activity_id>
13961809

> <molregno>
1624535

> <standard_relation>
=

> <pubmed_id>
24428186

> <chembl_id>
CHEMBL3127905

> <full_mwt>
450.39

> <full_molformula>
C21H18F4N4O3

> <canonical_smiles>
Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1

> <curated_values>
17.7

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.2144   -9.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079   -9.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937  -10.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990  -10.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -9.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -9.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -8.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885  -10.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1958  -11.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6872  -11.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -9.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -9.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6261  -10.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7470  -10.9322    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0
  8  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 12 14  1  0
 17 19  1  0
 13 20  2  0
  2  1  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 25 32  1  0
M  END
> <activity_id>
13963149

> <molregno>
1624536

> <standard_relation>
=

> <pubmed_id>
24428186

> <chembl_id>
CHEMBL3127906

> <full_mwt>
466.85

> <full_molformula>
C21H18ClF3N4O3

> <canonical_smiles>
Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1

> <curated_values>
10.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.2144   -9.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079   -9.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937  -10.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990  -10.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -9.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -9.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937   -8.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885  -10.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910   -9.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873   -9.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -9.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819  -10.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862  -10.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796  -10.9193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324  -10.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198  -11.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969  -11.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958  -11.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661  -12.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872  -11.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -9.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -9.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6261  -10.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318  -10.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0416  -10.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0414   -9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3352   -9.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353   -8.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430   -8.0673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6276   -8.0671    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287   -7.6560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7470  -10.9322    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0
  8  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 12 14  1  0
 17 19  1  0
 13 20  2  0
  2  1  1  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 25 32  1  0
M  END
> <activity_id>
13963149

> <molregno>
1624536

> <standard_relation>
=

> <pubmed_id>
24428186

> <chembl_id>
CHEMBL3127906

> <full_mwt>
466.85

> <full_molformula>
C21H18ClF3N4O3

> <canonical_smiles>
Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1

> <curated_values>
10.5

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.9973   -6.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3838   -6.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5413   -5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3140   -5.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9293   -5.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7718   -6.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5411   -7.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3001   -7.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6029   -7.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062   -7.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2430   -8.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7430   -9.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5111   -8.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4921   -7.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2296   -9.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9268   -8.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056   -7.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1893   -7.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4284   -8.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0365   -9.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219   -9.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300   -9.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0119   -9.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973   -5.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9680   -6.2997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355   -6.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6323   -6.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3616   -5.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8941   -5.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2276   -4.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  1  0
  8  9  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 14 18  2  0
 13 15  2  0
 20 21  1  0
 22 23  1  0
 21 22  1  0
 19 20  1  0
 11 19  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
 24 30  1  0
 10 26  1  0
  9 17  1  0
  1  8  1  0
M  END
> <activity_id>
13941108

> <molregno>
1624673

> <standard_relation>
=

> <pubmed_id>
24432870

> <chembl_id>
CHEMBL3128042

> <full_mwt>
406.49

> <full_molformula>
C22H26N6O2

> <canonical_smiles>
COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1

> <curated_values>
22.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.3368  -23.3583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192  -22.6587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1190  -22.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453  -23.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7968  -23.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5055  -22.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8921  -21.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1483  -23.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520  -24.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3415  -24.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314  -23.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9276  -24.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9381  -24.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524  -25.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133  -23.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029  -22.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067  -22.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927  -22.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822  -21.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680  -21.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642  -21.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747  -22.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889  -22.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597  -20.4246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1819  -21.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9334  -21.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734  -20.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558  -20.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750  -22.9066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2343  -25.3217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  6  7  3  0
  3  6  1  0
  1  8  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 16 17  1  1
 15 16  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 24 28  2  0
 19 25  1  0
 22 29  1  0
 16 18  1  0
 12 15  1  0
 13 30  1  0
  4 10  1  0
M  END
> <activity_id>
13941262

> <molregno>
1624689

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128058

> <full_mwt>
404.41

> <full_molformula>
C20H17FN8O

> <canonical_smiles>
C[C@@H](Oc1cc(-c2cn(C)nc2C#N)cnc1N)c1cc(F)ccc1-n1nccn1

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.3368  -23.3583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192  -22.6587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1190  -22.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453  -23.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7968  -23.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5055  -22.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8921  -21.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1483  -23.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520  -24.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3415  -24.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314  -23.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9276  -24.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9381  -24.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524  -25.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133  -23.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029  -22.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067  -22.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927  -22.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822  -21.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680  -21.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642  -21.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747  -22.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889  -22.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597  -20.4246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1819  -21.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9334  -21.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734  -20.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0558  -20.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750  -22.9066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2343  -25.3217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  6  7  3  0
  3  6  1  0
  1  8  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 16 17  1  1
 15 16  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 24 28  2  0
 19 25  1  0
 22 29  1  0
 16 18  1  0
 12 15  1  0
 13 30  1  0
  4 10  1  0
M  END
> <activity_id>
13941262

> <molregno>
1624689

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128058

> <full_mwt>
404.41

> <full_molformula>
C20H17FN8O

> <canonical_smiles>
C[C@@H](Oc1cc(-c2cn(C)nc2C#N)cnc1N)c1cc(F)ccc1-n1nccn1

> <curated_values>
18.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.3188  -15.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3188  -14.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0332  -13.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477  -14.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477  -15.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0332  -15.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3554  -12.9612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7679  -13.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2158  -14.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4622  -13.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353  -12.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043  -13.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898  -14.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898  -15.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4609  -14.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464  -13.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464  -13.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8734  -16.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484  -16.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609  -11.8907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  8 12  1  0
  8 13  1  0
  4 12  1  0
 15 16  1  6
 14 15  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 23 27  2  0
 18 24  1  0
 21 28  1  0
 15 17  1  0
  2 14  1  0
M  END
> <activity_id>
13941261

> <molregno>
1624690

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128059

> <full_mwt>
379.4

> <full_molformula>
C19H18FN7O

> <canonical_smiles>
C[C@@H](Oc1cc(-c2ccnn2C)cnc1N)c1cc(F)ccc1-n1nccn1

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    5.4609  -11.8907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  8 12  1  0
  8 13  1  0
  4 12  1  0
 15 16  1  6
 14 15  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 23 27  2  0
 18 24  1  0
 21 28  1  0
 15 17  1  0
  2 14  1  0
M  END
> <activity_id>
13941261

> <molregno>
1624690

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128059

> <full_mwt>
379.4

> <full_molformula>
C19H18FN7O

> <canonical_smiles>
C[C@@H](Oc1cc(-c2ccnn2C)cnc1N)c1cc(F)ccc1-n1nccn1

> <curated_values>
22.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    6.8429  -16.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2554  -12.2826    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  8 12  1  0
  8 13  1  0
  4 12  1  0
 15 16  1  6
 14 15  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
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 21 22  1  0
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 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 23 27  2  0
 18 24  1  0
 21 28  1  0
 15 17  1  0
  2 14  1  0
M  END
> <activity_id>
13941260

> <molregno>
1624691

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128060

> <full_mwt>
380.39

> <full_molformula>
C18H17FN8O

> <canonical_smiles>
C[C@@H](Oc1cc(-c2cnnn2C)cnc1N)c1cc(F)ccc1-n1nccn1

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    7.2554  -12.2826    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0
  1  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 23 27  2  0
 18 24  1  0
 21 28  1  0
 15 17  1  0
  2 14  1  0
M  END
> <activity_id>
13941260

> <molregno>
1624691

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128060

> <full_mwt>
380.39

> <full_molformula>
C18H17FN8O

> <canonical_smiles>
C[C@@H](Oc1cc(-c2cnnn2C)cnc1N)c1cc(F)ccc1-n1nccn1

> <curated_values>
24.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0
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 14 15  1  0
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 28 29  1  0
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 23 30  1  0
 17 19  1  0
  4 16  1  0
M  END
> <activity_id>
13941259

> <molregno>
1624692

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128061

> <full_mwt>
406.42

> <full_molformula>
C21H19FN6O2

> <canonical_smiles>
COc1ncccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 19 20  1  0
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M  END
> <activity_id>
13941259

> <molregno>
1624692

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128061

> <full_mwt>
406.42

> <full_molformula>
C21H19FN6O2

> <canonical_smiles>
COc1ncccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
14.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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 28 29  1  0
 25 29  2  0
 20 26  1  0
 23 30  1  0
 17 19  1  0
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M  END
> <activity_id>
13941258

> <molregno>
1624693

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128062

> <full_mwt>
407.41

> <full_molformula>
C20H18FN7O2

> <canonical_smiles>
COc1ncncc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
13941258

> <molregno>
1624693

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128062

> <full_mwt>
407.41

> <full_molformula>
C20H18FN7O2

> <canonical_smiles>
COc1ncncc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
22.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13941257

> <molregno>
1624694

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128063

> <full_mwt>
448.5

> <full_molformula>
C24H25FN6O2

> <canonical_smiles>
Cc1nc(C(C)(C)O)ccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   11.4242  -20.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2414  -20.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  1  1
  7  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 16 20  2  0
 11 17  1  0
 14 21  1  0
  8 10  1  0
  4  7  1  0
  5 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  2 23  1  0
 24 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <activity_id>
13941257

> <molregno>
1624694

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128063

> <full_mwt>
448.5

> <full_molformula>
C24H25FN6O2

> <canonical_smiles>
Cc1nc(C(C)(C)O)ccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
14.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   11.5356  -20.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
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  1  6  2  0
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  7  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 16 20  2  0
 11 17  1  0
 14 21  1  0
  8 10  1  0
  4  7  1  0
  5 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 24 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <activity_id>
13941256

> <molregno>
1624695

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128064

> <full_mwt>
454.53

> <full_molformula>
C22H23FN6O2S

> <canonical_smiles>
Cc1nc(C(C)(C)O)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
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  1  6  2  0
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  7  8  1  0
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 11 12  2  0
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 14 15  1  0
 10 15  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 16 20  2  0
 11 17  1  0
 14 21  1  0
  8 10  1  0
  4  7  1  0
  5 22  1  0
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 23 24  2  0
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 26 27  1  0
 27 23  1  0
 24 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <activity_id>
13941256

> <molregno>
1624695

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128064

> <full_mwt>
454.53

> <full_molformula>
C22H23FN6O2S

> <canonical_smiles>
Cc1nc(C(C)(C)O)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
18.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   12.8526  -24.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  1  1
  7  8  1  0
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 11 12  2  0
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 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 16 20  2  0
 11 17  1  0
 14 21  1  0
  8 10  1  0
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  5 22  1  0
  2 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 24 28  1  0
M  END
> <activity_id>
13941255

> <molregno>
1624696

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128065

> <full_mwt>
379.4

> <full_molformula>
C19H18FN7O

> <canonical_smiles>
Cc1nccn1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  6  2  0
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 10 11  1  0
 11 12  2  0
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 13 14  2  0
 14 15  1  0
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 16 20  2  0
 11 17  1  0
 14 21  1  0
  8 10  1  0
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  5 22  1  0
  2 23  1  0
 23 24  1  0
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 25 26  1  0
 26 27  2  0
 27 23  1  0
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M  END
> <activity_id>
13941255

> <molregno>
1624696

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128065

> <full_mwt>
379.4

> <full_molformula>
C19H18FN7O

> <canonical_smiles>
Cc1nccn1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
21.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   18.9491  -20.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2519  -19.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4900  -19.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1872  -20.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8733  -19.1432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7948  -19.9582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6073  -23.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2540  -22.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0926  -20.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9668  -22.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8477  -24.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5582  -23.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5422  -21.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6697  -22.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4230  -22.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439  -21.5656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2752  -24.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6693  -20.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1032  -21.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9776  -21.6365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5265  -21.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8266  -22.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3757  -19.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0945  -19.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6729  -18.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3969  -21.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5477  -22.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5534  -20.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9774  -23.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6799  -21.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9608  -22.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8160  -21.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7665  -20.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1664  -18.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
 13 16  1  0
 15  7  1  0
 15 31  1  0
  6 28  1  0
 32 21  1  1
 10 14  1  0
 14 15  2  0
  5 25  2  0
 23 18  1  0
  8 27  1  0
 29 10  1  0
 24 25  1  0
 13  1  1  0
 19  9  1  0
 29 17  2  0
  9 23  2  0
 30 20  1  0
 31 13  2  0
 10  8  2  0
  5  6  1  0
 12 11  1  0
 16 14  1  0
 22 32  1  0
 28 24  2  0
 12 17  1  0
 27 22  1  0
 18 30  2  0
  9  6  1  0
 27 12  2  0
 32 19  1  0
 19 26  2  0
 30 26  1  0
  1 33  1  0
  3 34  1  0
M  END
> <activity_id>
13941254

> <molregno>
1624697

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128066

> <full_mwt>
481.56

> <full_molformula>
C23H24FN7O2S

> <canonical_smiles>
Cc1nc(C2(O)CN(C)C2)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
3.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   18.9491  -20.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2519  -19.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4900  -19.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1872  -20.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8733  -19.1432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7948  -19.9582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6073  -23.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2540  -22.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0926  -20.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9668  -22.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8477  -24.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5582  -23.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5422  -21.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4230  -22.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439  -21.5656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1032  -21.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9776  -21.6365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5265  -21.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8266  -22.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3757  -19.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0945  -19.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6729  -18.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3969  -21.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5477  -22.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5534  -20.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9774  -23.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6799  -21.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9608  -22.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8160  -21.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7665  -20.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1664  -18.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
 13 16  1  0
 15  7  1  0
 15 31  1  0
  6 28  1  0
 32 21  1  1
 10 14  1  0
 14 15  2  0
  5 25  2  0
 23 18  1  0
  8 27  1  0
 29 10  1  0
 24 25  1  0
 13  1  1  0
 19  9  1  0
 29 17  2  0
  9 23  2  0
 30 20  1  0
 31 13  2  0
 10  8  2  0
  5  6  1  0
 12 11  1  0
 16 14  1  0
 22 32  1  0
 28 24  2  0
 12 17  1  0
 27 22  1  0
 18 30  2  0
  9  6  1  0
 27 12  2  0
 32 19  1  0
 19 26  2  0
 30 26  1  0
  1 33  1  0
  3 34  1  0
M  END
> <activity_id>
13941254

> <molregno>
1624697

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128066

> <full_mwt>
481.56

> <full_molformula>
C23H24FN7O2S

> <canonical_smiles>
Cc1nc(C2(O)CN(C)C2)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
3.4

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.4596   -9.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490   -8.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311   -8.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195   -8.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301   -9.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -9.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016   -8.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2911   -7.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984   -6.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731   -6.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626   -5.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1289   -5.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -6.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616   -7.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481   -4.7253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   -5.5451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254   -5.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5723   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525   -4.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -7.2325    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227   -9.6725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572   -7.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155   -8.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4591   -7.6876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0345   -6.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2309   -7.1620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0989   -9.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3573   -6.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1770   -6.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989   -5.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -4.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2699   -5.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5360   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  1  1
  7  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 16 20  2  0
 11 17  1  0
 14 21  1  0
  8 10  1  0
  4  7  1  0
  5 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 24 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <activity_id>
13941253

> <molregno>
1624698

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128067

> <full_mwt>
482.54

> <full_molformula>
C23H23FN6O3S

> <canonical_smiles>
Cc1nc(C2(O)CCOC2)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.4596   -9.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490   -8.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311   -8.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195   -8.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301   -9.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -9.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016   -8.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2911   -7.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5626   -5.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0254   -5.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5723   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4321   -7.2325    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227   -9.6725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4591   -7.6876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0989   -9.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5360   -6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  1  1
  7  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 16 20  2  0
 11 17  1  0
 14 21  1  0
  8 10  1  0
  4  7  1  0
  5 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 24 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <activity_id>
13941253

> <molregno>
1624698

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128067

> <full_mwt>
482.54

> <full_molformula>
C23H23FN6O3S

> <canonical_smiles>
Cc1nc(C2(O)CCOC2)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
21.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4596   -9.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490   -8.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311   -8.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195   -8.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301   -9.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -9.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016   -8.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2911   -7.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984   -6.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731   -6.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1289   -5.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4591   -7.6876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0345   -6.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2309   -7.1620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0989   -9.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1770   -6.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989   -5.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -4.9626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2699   -5.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3382   -4.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297   -4.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  1  1
  7  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 16 20  2  0
 11 17  1  0
 14 21  1  0
  8 10  1  0
  4  7  1  0
  5 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 24 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 32 35  2  0
 32 36  2  0
M  END
> <activity_id>
13941252

> <molregno>
1624699

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128068

> <full_mwt>
530.61

> <full_molformula>
C23H23FN6O4S2

> <canonical_smiles>
Cc1nc(C2(O)CCS(=O)(=O)C2)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    8.4490   -8.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311   -8.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0195   -8.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301   -9.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -9.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016   -8.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2911   -7.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984   -6.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4591   -7.6876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0989   -9.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3573   -6.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3382   -4.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297   -4.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  1  1
  7  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 16 20  2  0
 11 17  1  0
 14 21  1  0
  8 10  1  0
  4  7  1  0
  5 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 24 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
 32 35  2  0
 32 36  2  0
M  END
> <activity_id>
13941252

> <molregno>
1624699

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128068

> <full_mwt>
530.61

> <full_molformula>
C23H23FN6O4S2

> <canonical_smiles>
Cc1nc(C2(O)CCS(=O)(=O)C2)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
14.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.7883   -9.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3594   -9.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3278   -7.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8925   -6.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1918   -7.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8863   -6.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6783   -5.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  1  1
  7  8  1  0
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 11 12  2  0
 12 13  1  0
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 14 15  1  0
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 19 20  1  0
 16 20  2  0
 11 17  1  0
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  5 22  1  0
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 24 25  1  0
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 27 23  1  0
 24 28  1  0
 26 29  1  0
 29 30  1  6
 30 31  1  0
 29 32  1  0
 29 33  1  0
M  END
> <activity_id>
13941251

> <molregno>
1624700

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3124972

> <full_mwt>
470.53

> <full_molformula>
C22H23FN6O3S

> <canonical_smiles>
Cc1nc([C@@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.7883   -9.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777   -8.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0601   -8.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3594   -9.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6312   -8.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3278   -7.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -7.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9013   -5.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7629   -7.5196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0
  1  6  2  0
  8  9  1  1
  7  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
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 17 18  1  0
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 19 20  1  0
 16 20  2  0
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  5 22  1  0
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 27 23  1  0
 24 28  1  0
 26 29  1  0
 29 30  1  6
 30 31  1  0
 29 32  1  0
 29 33  1  0
M  END
> <activity_id>
13941251

> <molregno>
1624700

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3124972

> <full_mwt>
470.53

> <full_molformula>
C22H23FN6O3S

> <canonical_smiles>
Cc1nc([C@@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
17.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13941250

> <molregno>
1624701

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128069

> <full_mwt>
470.53

> <full_molformula>
C22H23FN6O3S

> <canonical_smiles>
Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 19 20  1  0
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  5 22  1  0
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M  END
> <activity_id>
13941250

> <molregno>
1624701

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128069

> <full_mwt>
470.53

> <full_molformula>
C22H23FN6O3S

> <canonical_smiles>
Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
19.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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 15 16  1  0
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 17 18  1  0
 13 18  1  0
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 22 27  2  0
 24 28  1  0
 27 29  1  0
 20 22  1  0
  2 19  1  0
M  END
> <activity_id>
13941268

> <molregno>
1624702

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128070

> <full_mwt>
415.9

> <full_molformula>
C21H23ClFN5O

> <canonical_smiles>
C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1cc(F)ccc1Cl

> <curated_values>
2.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0
  1  6  2  0
  1  7  1  0
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 13 14  1  0
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M  END
> <activity_id>
13941268

> <molregno>
1624702

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128070

> <full_mwt>
415.9

> <full_molformula>
C21H23ClFN5O

> <canonical_smiles>
C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1cc(F)ccc1Cl

> <curated_values>
2.3

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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    7.1254  -24.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282  -24.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053  -24.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765  -23.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736  -23.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535  -23.1615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455  -24.7127    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  8 12  1  0
 10 13  1  0
  4 11  1  0
 15 16  1  1
 14 15  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 21 23  1  0
 18 24  1  0
 15 17  1  0
  2 14  1  0
M  END
> <activity_id>
13941267

> <molregno>
1624703

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128071

> <full_mwt>
330.34

> <full_molformula>
C17H16F2N4O

> <canonical_smiles>
Cc1n[nH]cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2F)c1

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.9496  -23.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114  -22.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1412  -22.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150  -21.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5531  -22.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0476  -19.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666  -20.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9535  -23.1615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455  -24.7127    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  8 12  1  0
 10 13  1  0
  4 11  1  0
 15 16  1  1
 14 15  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 21 23  1  0
 18 24  1  0
 15 17  1  0
  2 14  1  0
M  END
> <activity_id>
13941267

> <molregno>
1624703

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128071

> <full_mwt>
330.34

> <full_molformula>
C17H16F2N4O

> <canonical_smiles>
Cc1n[nH]cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2F)c1

> <curated_values>
18.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.1066  -15.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066  -14.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211  -14.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211  -13.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066  -12.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921  -13.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921  -14.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9887  -15.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843  -15.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  3  0
  5  9  1  0
 10 11  1  1
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 19 23  1  0
 21 24  1  0
 16 22  1  0
 13 25  1  0
 12 14  1  0
 10 12  1  0
  3 10  1  0
M  END
> <activity_id>
13941266

> <molregno>
1624704

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128072

> <full_mwt>
337.36

> <full_molformula>
C18H16FN5O

> <canonical_smiles>
Cc1n[nH]cc1-c1cnc(N)c(O[C@@H](C)c2cc(F)ccc2C#N)c1

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.1066  -15.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066  -14.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211  -14.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3921  -13.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921  -14.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066  -16.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066  -12.0043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356  -14.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1843  -15.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  3  0
  5  9  1  0
 10 11  1  1
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 19 23  1  0
 21 24  1  0
 16 22  1  0
 13 25  1  0
 12 14  1  0
 10 12  1  0
  3 10  1  0
M  END
> <activity_id>
13941266

> <molregno>
1624704

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128072

> <full_mwt>
337.36

> <full_molformula>
C18H16FN5O

> <canonical_smiles>
Cc1n[nH]cc1-c1cnc(N)c(O[C@@H](C)c2cc(F)ccc2C#N)c1

> <curated_values>
20.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   17.4294   -7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3890   -5.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2220   -4.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6731   -3.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8037   -5.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0960   -4.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8516   -6.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2544   -3.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4688   -4.8856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2599   -4.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9688   -4.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 19  1  0
 15 16  1  0
 21  7  2  0
 13  3  1  0
 22  2  1  0
 19  3  2  0
  4 15  1  0
 23 17  2  0
 21 14  1  0
 12 22  1  0
 22  6  1  1
 11 12  1  0
 18 20  1  0
 13  9  1  0
  8 10  1  0
 11 10  2  0
  5 23  1  0
 12  4  2  0
  9 18  2  0
  2 14  1  0
 18 19  1  0
 21  1  1  0
 14  5  2  0
 15  8  2  0
 17  7  1  0
 11 24  1  0
 24 25  1  0
M  END
> <activity_id>
13941265

> <molregno>
1624705

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128073

> <full_mwt>
342.37

> <full_molformula>
C18H19FN4O2

> <canonical_smiles>
COc1ccc(F)cc1[C@@H](C)Oc1cc(-c2c[nH]nc2C)cnc1N

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   17.4294   -7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3890   -5.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2220   -4.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8516   -6.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2544   -3.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4688   -4.8856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2599   -4.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9688   -4.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0
 21  7  2  0
 13  3  1  0
 22  2  1  0
 19  3  2  0
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 21 14  1  0
 12 22  1  0
 22  6  1  1
 11 12  1  0
 18 20  1  0
 13  9  1  0
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 11 10  2  0
  5 23  1  0
 12  4  2  0
  9 18  2  0
  2 14  1  0
 18 19  1  0
 21  1  1  0
 14  5  2  0
 15  8  2  0
 17  7  1  0
 11 24  1  0
 24 25  1  0
M  END
> <activity_id>
13941265

> <molregno>
1624705

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128073

> <full_mwt>
342.37

> <full_molformula>
C18H19FN4O2

> <canonical_smiles>
COc1ccc(F)cc1[C@@H](C)Oc1cc(-c2c[nH]nc2C)cnc1N

> <curated_values>
14.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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   13.7971  -12.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 23 19  1  0
 15 16  1  0
 21  7  2  0
 13  3  1  0
 22  2  1  0
 19  3  2  0
  4 15  1  0
 23 17  2  0
 21 14  1  0
 12 22  1  0
 22  6  1  1
 11 12  1  0
 18 20  1  0
 13  9  1  0
  8 10  1  0
 11 10  2  0
  5 23  1  0
 12  4  2  0
  9 18  2  0
  2 14  1  0
 18 19  1  0
 21  1  1  0
 14  5  2  0
 15  8  2  0
 17  7  1  0
 25 26  2  0
 24 25  1  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 11 24  1  0
M  END
> <activity_id>
13941264

> <molregno>
1624706

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128074

> <full_mwt>
379.4

> <full_molformula>
C19H18FN7O

> <canonical_smiles>
Cc1n[nH]cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 23 19  1  0
 15 16  1  0
 21  7  2  0
 13  3  1  0
 22  2  1  0
 19  3  2  0
  4 15  1  0
 23 17  2  0
 21 14  1  0
 12 22  1  0
 22  6  1  1
 11 12  1  0
 18 20  1  0
 13  9  1  0
  8 10  1  0
 11 10  2  0
  5 23  1  0
 12  4  2  0
  9 18  2  0
  2 14  1  0
 18 19  1  0
 21  1  1  0
 14  5  2  0
 15  8  2  0
 17  7  1  0
 25 26  2  0
 24 25  1  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 11 24  1  0
M  END
> <activity_id>
13941264

> <molregno>
1624706

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128074

> <full_mwt>
379.4

> <full_molformula>
C19H18FN7O

> <canonical_smiles>
Cc1n[nH]cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
21.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
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  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
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 26 27  2  0
 23 27  1  0
 25 28  1  0
 23 29  1  0
  4 26  1  0
M  END
> <activity_id>
13941263

> <molregno>
1624707

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128075

> <full_mwt>
393.43

> <full_molformula>
C20H20FN7O

> <canonical_smiles>
Cc1nn(C)cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
13941263

> <molregno>
1624707

> <standard_relation>
=

> <pubmed_id>
24432909

> <chembl_id>
CHEMBL3128075

> <full_mwt>
393.43

> <full_molformula>
C20H20FN7O

> <canonical_smiles>
Cc1nn(C)cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1

> <curated_values>
27.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 26  0  0  0  0  0  0  0  0999 V2000
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    2.6747   -6.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -8.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6943   -2.8760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1943   -2.8760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
  6  7  1  0
 13 14  2  0
 14 15  1  0
  7  8  1  1
 15 16  2  0
 16 11  1  0
  2  3  1  0
 15 17  1  0
  4  9  1  1
  8 18  1  0
  2  7  1  0
 18 19  2  0
  8 10  1  0
 18 20  1  0
 20 21  1  0
  3  4  1  0
 10 11  1  0
  4  5  1  0
 11 12  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
  5  6  1  0
 23 25  1  0
M  END
> <activity_id>
3095255

> <molregno>
1705902

> <standard_relation>
=

> <pubmed_id>
20045321

> <chembl_id>
CHEMBL3217125

> <full_mwt>
456.25

> <full_molformula>
C18H26Cl4N4O

> <canonical_smiles>
Cl.Cl.Cl.Cn1cnc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CC[C@@H](N)CC2)c1

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 56 58  0  0  0  0  0  0  0  0999 V2000
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   10.4166   -7.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9258   -7.4034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1325   -8.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8442   -6.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7611  -10.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1845  -10.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9446   -9.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8859   -8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6651   -8.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5385   -4.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326   -8.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  1
  1  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  1
 30 33  1  0
 34  4  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37  4  1  0
  9 38  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
 12 46  1  0
 11 47  1  1
 33 48  1  0
 33 49  1  0
 34 48  1  0
 48 50  2  0
 20 51  1  0
 47 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 34 56  1  1
M  END
> <activity_id>
15107172

> <molregno>
1727806

> <standard_relation>
=

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL3221396

> <full_mwt>
770.03

> <full_molformula>
C41H67N7O7

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O

> <curated_values>
0.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 57 59  0  0  0  0  0  0  0  0999 V2000
    9.7008   -7.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4166   -7.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1325   -7.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9258   -7.4034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1325   -8.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4166   -6.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9891   -7.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9891   -6.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1325   -5.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1325   -5.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707   -7.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0508   -8.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0894   -9.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5048   -9.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1439  -11.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5651  -12.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1655  -12.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899  -12.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6008  -10.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5707  -11.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8442   -6.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  2  0
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  1  7  1  0
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 12 13  1  0
 13 14  2  0
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 17 18  1  0
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 15 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  1
 30 33  1  0
 34  4  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37  4  1  0
  9 38  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
 12 46  1  0
 11 47  1  1
 33 48  1  0
 33 49  1  0
 34 48  1  0
 48 50  2  0
 20 51  1  0
 47 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 34 57  1  1
M  END
> <activity_id>
15107178

> <molregno>
1727807

> <standard_relation>
=

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL3221397

> <full_mwt>
784.06

> <full_molformula>
C42H69N7O7

> <canonical_smiles>
CNCCCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C

> <curated_values>
0.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 52 54  0  0  0  0  0  0  0  0999 V2000
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    8.2322  -10.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4566   -9.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6674   -8.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2924   -5.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -4.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7782   -5.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811   -8.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993   -5.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  1
  1  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  1
 30 33  1  0
 34  4  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37  4  1  0
  9 38  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
 12 46  1  0
 11 47  1  1
 33 48  1  0
 33 49  1  0
 34 48  1  0
 48 50  2  0
 20 51  1  0
 34 52  1  1
M  END
> <activity_id>
15107167

> <molregno>
1727813

> <standard_relation>
=

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL3221403

> <full_mwt>
712.93

> <full_molformula>
C38H60N6O7

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O

> <curated_values>
5.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  6  9  1  0
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 13 14  2  0
 13 15  1  0
 15 16  1  6
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 17 18  1  0
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 21 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  1
 25 26  1  0
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 29 30  1  0
 29 31  2  0
 30 32  1  1
 30 33  1  0
 34  4  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37  4  1  0
  9 38  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
 12 46  1  0
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 33 48  1  0
 33 49  1  0
 34 48  1  0
 48 50  2  0
 20 51  1  0
 47 52  1  0
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 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
 55 58  1  0
 34 59  1  1
M  END
> <activity_id>
15107171

> <molregno>
1727814

> <standard_relation>
=

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL3221404

> <full_mwt>
805.03

> <full_molformula>
C44H64N6O8

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O

> <curated_values>
1.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 55 57  0  0  0  0  0  0  0  0999 V2000
    9.7008   -7.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4166   -7.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1325   -7.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9258   -7.4034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1325   -8.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4166   -6.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9891   -6.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1325   -5.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2707   -7.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1655  -12.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899  -12.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  3  5  2  0
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  6  9  1  0
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 13 15  1  0
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 17 18  1  0
 17 19  1  0
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 21 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  1  0
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 29 30  1  0
 29 31  2  0
 30 32  1  1
 30 33  1  0
 34  4  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37  4  1  0
  9 38  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
 12 46  1  0
 11 47  1  1
 33 48  1  0
 33 49  1  0
 34 48  1  0
 48 50  2  0
 20 51  1  0
 47 52  1  0
 52 53  1  0
 52 54  2  0
 34 55  1  1
M  END
> <activity_id>
15107173

> <molregno>
1727817

> <standard_relation>
=

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL3221407

> <full_mwt>
756.94

> <full_molformula>
C39H60N6O9

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O

> <curated_values>
0.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 55 57  0  0  0  0  0  0  0  0999 V2000
    5.6152  -12.7853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311  -12.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470  -12.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8403  -12.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470  -13.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311  -11.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035  -12.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035  -11.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470  -11.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470  -10.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852  -12.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652  -13.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789  -14.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039  -14.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631  -15.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330  -15.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981  -15.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783  -14.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946  -15.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590  -15.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891  -15.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892  -15.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192  -14.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194  -15.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584  -16.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795  -17.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800  -17.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3044  -17.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153  -15.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2454  -15.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4852  -16.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455  -15.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755  -14.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4796  -13.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743  -12.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600  -11.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1368  -11.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7587  -11.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6756  -15.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3696  -15.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0990  -15.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1298  -14.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4305  -14.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012  -14.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8592  -14.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403  -13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311  -12.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8005  -13.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5796  -14.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6260  -13.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289  -16.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435  -11.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144  -12.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4471  -13.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559  -11.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  1
  1  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  1
 30 33  1  0
 34  4  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37  4  1  0
  9 38  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
 12 46  1  0
 11 47  1  0
 33 48  1  0
 33 49  1  0
 34 48  1  0
 48 50  2  0
 20 51  1  0
 47 52  1  1
 47 53  1  0
 34 54  1  1
 11 55  1  6
M  END
> <activity_id>
15107170

> <molregno>
1727818

> <standard_relation>
=

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL3221408

> <full_mwt>
742.96

> <full_molformula>
C39H62N6O8

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O

> <curated_values>
4.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 56 58  0  0  0  0  0  0  0  0999 V2000
    7.7674   -5.0831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833   -4.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992   -5.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9925   -4.8742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992   -5.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833   -3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558   -4.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558   -3.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992   -3.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992   -2.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374   -5.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -5.8741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311   -6.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561   -6.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153   -7.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504   -7.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -6.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -7.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112   -7.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414   -7.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414   -7.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5715   -6.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715   -7.5727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2106   -8.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317   -9.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322  -10.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4566   -9.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6674   -8.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976   -7.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373   -8.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0976   -8.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4277   -6.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6318   -5.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3265   -4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122   -4.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890   -4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9109   -3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8278   -7.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5218   -8.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2512   -7.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2820   -6.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827   -6.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8534   -6.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0113   -6.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924   -5.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -4.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527   -5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318   -6.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7782   -5.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811   -8.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   -3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192   -4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993   -5.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -4.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  1
  1  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
 11  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  1
 30 33  1  0
 34  4  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37  4  1  0
  9 38  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
 12 46  1  0
 11 47  1  0
 33 48  1  0
 33 49  1  0
 34 48  1  0
 48 50  2  0
 20 51  1  0
 47 52  1  0
 52 53  1  0
 47 54  1  1
 34 55  1  1
 11 56  1  6
M  END
> <activity_id>
15107166

> <molregno>
1727819

> <standard_relation>
=

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL3221409

> <full_mwt>
755.01

> <full_molformula>
C41H66N6O7

> <canonical_smiles>
CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N1C

> <curated_values>
8.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 55 57  0  0  0  0  0  0  0  0999 V2000
    7.7674   -5.0831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833   -4.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992   -5.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9925   -4.8742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992   -5.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833   -3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558   -4.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558   -3.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992   -3.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992   -2.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374   -5.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -5.8741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311   -6.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561   -6.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153   -7.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504   -7.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -6.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -7.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112   -7.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414   -7.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414   -7.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5715   -6.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715   -7.5727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2106   -8.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317   -9.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322  -10.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4566   -9.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6674   -8.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976   -7.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373   -8.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0976   -8.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4277   -6.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6318   -5.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3265   -4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122   -4.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890   -4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9109   -3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8278   -7.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5218   -8.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2512   -7.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2820   -6.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827   -6.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8534   -6.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0113   -6.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924   -5.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -4.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527   -5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318   -6.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7782   -5.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811   -8.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   -3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -3.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993   -5.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  1
  1  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  1
 30 33  1  0
 34  4  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37  4  1  0
  9 38  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
 12 46  1  0
 11 47  1  1
 33 48  1  0
 33 49  1  0
 34 48  1  0
 48 50  2  0
 20 51  1  0
 47 52  1  0
 52 53  1  0
 52 54  1  0
 34 55  1  1
M  END
> <activity_id>
15107168

> <molregno>
1727820

> <standard_relation>
=

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL3221410

> <full_mwt>
755.01

> <full_molformula>
C41H66N6O7

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 53 55  0  0  0  0  0  0  0  0999 V2000
    7.7674   -5.0831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833   -4.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992   -5.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9925   -4.8742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992   -5.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833   -3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558   -4.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558   -3.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992   -3.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1992   -2.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374   -5.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -5.8741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311   -6.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561   -6.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153   -7.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -7.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504   -7.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -6.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -7.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112   -7.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414   -7.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414   -7.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5715   -6.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715   -7.5727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2106   -8.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317   -9.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322  -10.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4566   -9.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6674   -8.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976   -7.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373   -8.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0976   -8.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4277   -6.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6318   -5.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3265   -4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122   -4.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890   -4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9109   -3.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8278   -7.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5218   -8.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2512   -7.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2820   -6.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827   -6.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8534   -6.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0113   -6.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924   -5.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -4.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527   -5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318   -6.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7782   -5.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811   -8.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958   -3.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993   -5.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  1
  1  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 22 25  1  1
 25 26  1  0
 26 27  1  0
 26 28  1  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  1
 30 33  1  0
 34  4  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37  4  1  0
  9 38  1  0
 32 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
 12 46  1  0
 11 47  1  1
 33 48  1  0
 33 49  1  0
 34 48  1  0
 48 50  2  0
 20 51  1  0
 47 52  1  0
 34 53  1  1
M  END
> <activity_id>
15107169

> <molregno>
1727821

> <standard_relation>
=

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL3221411

> <full_mwt>
728.93

> <full_molformula>
C38H60N6O8

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O

> <curated_values>
1.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   18.7665  -10.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1792  -10.8464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.5876  -10.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3507  -10.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3495  -10.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0576  -11.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7672  -10.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7644  -10.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0558   -9.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6429   -9.6248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0574  -12.0789    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.4756  -11.2598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8910  -11.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988  -10.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3064  -11.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6415  -11.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9341  -10.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9393  -10.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2327   -9.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2328  -11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5257  -10.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5251  -10.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8164   -9.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1078  -10.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124  -10.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8217  -11.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8259  -12.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4071  -11.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
  6 11  1  0
  7 12  1  0
 12  2  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 22  2  0
 21 20  2  0
 20 17  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 25 28  1  0
M  END
> <activity_id>
14582415

> <molregno>
1734729

> <standard_relation>
>

> <pubmed_id>
24675381

> <chembl_id>
CHEMBL3236198

> <full_mwt>
424.89

> <full_molformula>
C18H18ClFN4O3S

> <canonical_smiles>
CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2)c1Cl

> <curated_values>
8.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   18.7665  -10.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1792  -10.8464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.5876  -10.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3507  -10.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3495  -10.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0576  -11.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7672  -10.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7644  -10.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0558   -9.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6429   -9.6248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0574  -12.0789    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.4756  -11.2598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8910  -11.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988  -10.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3064  -11.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6415  -11.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9341  -10.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9393  -10.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2327   -9.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2328  -11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5257  -10.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5251  -10.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8164   -9.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1078  -10.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124  -10.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8217  -11.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8259  -12.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4071  -11.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
  6 11  1  0
  7 12  1  0
 12  2  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 22  2  0
 21 20  2  0
 20 17  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 26 27  2  0
 25 28  1  0
M  END
> <activity_id>
14582415

> <molregno>
1734729

> <standard_relation>
>

> <pubmed_id>
24675381

> <chembl_id>
CHEMBL3236198

> <full_mwt>
424.89

> <full_molformula>
C18H18ClFN4O3S

> <canonical_smiles>
CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2)c1Cl

> <curated_values>
8.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   19.8726  -17.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2853  -18.1392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6937  -17.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4568  -17.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4556  -18.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1637  -18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8733  -18.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8705  -17.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1619  -16.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1635  -19.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5817  -18.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9971  -18.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7049  -18.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4125  -18.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7476  -18.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0402  -18.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0454  -17.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3388  -16.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3389  -18.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6318  -18.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6312  -17.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225  -16.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2139  -17.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2185  -18.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9278  -18.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9320  -19.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5132  -18.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1662  -20.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
  7 11  1  0
 11  2  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 21  2  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 24 27  1  0
 10 28  3  0
M  END
> <activity_id>
14582416

> <molregno>
1734997

> <standard_relation>
>

> <pubmed_id>
24675381

> <chembl_id>
CHEMBL3236464

> <full_mwt>
397.46

> <full_molformula>
C19H19N5O3S

> <canonical_smiles>
CCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2)c1C#N

> <curated_values>
8.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   20.6937  -17.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4568  -17.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4556  -18.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8733  -18.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8705  -17.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1619  -16.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1635  -19.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9971  -18.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7049  -18.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4125  -18.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7476  -18.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0402  -18.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3389  -18.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6312  -17.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9320  -19.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5132  -18.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1662  -20.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
  7 11  1  0
 11  2  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 21  2  0
 20 19  2  0
 19 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 24 27  1  0
 10 28  3  0
M  END
> <activity_id>
14582416

> <molregno>
1734997

> <standard_relation>
>

> <pubmed_id>
24675381

> <chembl_id>
CHEMBL3236464

> <full_mwt>
397.46

> <full_molformula>
C19H19N5O3S

> <canonical_smiles>
CCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2)c1C#N

> <curated_values>
8.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4693  -10.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4682  -11.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1829  -11.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994  -11.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8966  -10.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811   -9.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547   -9.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404  -10.3502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258   -9.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1806  -10.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7526  -10.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0325   -9.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3220  -10.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0282   -9.1113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4683  -11.5851    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  2  0
 16 20  1  0
 19 17  1  0
 17 18  2  0
 18 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 27 29  1  0
 25 30  1  0
M  END
> <activity_id>
14644168

> <molregno>
1745305

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260357

> <full_mwt>
428.42

> <full_molformula>
C20H14F2N4O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cnc2[nH]ncc2c1

> <curated_values>
7.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4693  -10.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4682  -11.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1829  -11.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8966  -10.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811   -9.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3258   -9.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115  -10.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3256   -9.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145  -11.5881    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3283  -11.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0207  -12.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1833  -11.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4683  -11.5851    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  2  0
 16 20  1  0
 19 17  1  0
 17 18  2  0
 18 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 27 29  1  0
 25 30  1  0
M  END
> <activity_id>
14644168

> <molregno>
1745305

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260357

> <full_mwt>
428.42

> <full_molformula>
C20H14F2N4O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cnc2[nH]ncc2c1

> <curated_values>
7.8

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3892  -10.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881  -11.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0961  -11.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5141  -11.4785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212  -11.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6320  -10.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9187   -9.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0450  -11.8823    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  2  0
 16 20  1  0
 19 17  1  0
 17 18  2  0
 18 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <activity_id>
14644173

> <molregno>
1745306

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260358

> <full_mwt>
460.44

> <full_molformula>
C21H15F3N4O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   14.0482  -11.0662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0450  -11.8823    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
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 10 16  2  0
 16 20  1  0
 19 17  1  0
 17 18  2  0
 18 10  1  0
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 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <activity_id>
14644173

> <molregno>
1745306

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260358

> <full_mwt>
460.44

> <full_molformula>
C21H15F3N4O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1

> <curated_values>
11.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    9.3798  -10.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3786  -11.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867  -11.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3256  -13.3268    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
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 28 13  1  0
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 29 30  1  0
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 30 32  1  0
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M  END
> <activity_id>
14644160

> <molregno>
1745307

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260359

> <full_mwt>
476.44

> <full_molformula>
C21H15F3N4O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1

> <curated_values>
4.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    9.3798  -10.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3786  -11.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867  -11.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5489  -10.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
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 10 16  2  0
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 23 19  1  0
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 27 28  2  0
 28 13  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <activity_id>
14644160

> <molregno>
1745307

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260359

> <full_mwt>
476.44

> <full_molformula>
C21H15F3N4O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1

> <curated_values>
4.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.3798  -10.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3786  -11.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867  -12.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7963  -11.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6720  -10.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9644  -10.8136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565  -10.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3487  -10.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0355  -12.4436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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  7  8  1  0
  8  9  1  0
  9 10  1  0
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  4 12  1  0
 12 13  1  0
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 12 15  2  0
 10 16  2  0
 16 20  1  0
 19 17  1  0
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 20 21  1  0
 21 22  2  0
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 23 19  1  0
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 26 27  1  0
 27 28  2  0
 28 13  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <activity_id>
14644162

> <molregno>
1745308

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260360

> <full_mwt>
461.43

> <full_molformula>
C20H14F3N5O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cncc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1

> <curated_values>
4.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    9.3786  -11.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7963  -11.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0899  -12.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5513  -11.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343  -11.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316  -10.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487  -10.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675  -11.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530  -11.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9168  -12.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9092  -10.4037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0388  -11.6275    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0355  -12.4436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  2  0
 16 20  1  0
 19 17  1  0
 17 18  2  0
 18 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <activity_id>
14644162

> <molregno>
1745308

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260360

> <full_mwt>
461.43

> <full_molformula>
C20H14F3N5O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cncc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1

> <curated_values>
4.4

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    9.3786  -11.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867  -12.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7963  -11.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7935  -10.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0849  -10.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6720  -10.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9644  -10.8136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565  -10.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0899  -12.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9071  -12.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1343  -11.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316  -10.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487  -10.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675  -11.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6234  -11.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6225  -10.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9092  -10.4037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2055  -10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3315  -12.0369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  2  0
 16 20  1  0
 19 17  1  0
 17 18  2  0
 18 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 25 29  1  0
M  END
> <activity_id>
14644155

> <molregno>
1745309

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260361

> <full_mwt>
427.87

> <full_molformula>
C19H14ClN5O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cncc(Cl)c2)cc1)c1cnc2[nH]ncc2c1

> <curated_values>
2.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.3798  -10.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3786  -11.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867  -12.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7963  -11.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7935  -10.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0849  -10.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6720  -10.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9644  -10.8136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565  -10.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489  -10.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564   -9.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2118  -11.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0899  -12.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9071  -12.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417  -10.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471  -12.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513  -11.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343  -11.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316  -10.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487  -10.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675  -11.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530  -11.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9168  -12.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6234  -11.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6225  -10.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9092  -10.4037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2055  -10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3315  -12.0369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  2  0
 16 20  1  0
 19 17  1  0
 17 18  2  0
 18 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
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 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 25 29  1  0
M  END
> <activity_id>
14644155

> <molregno>
1745309

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260361

> <full_mwt>
427.87

> <full_molformula>
C19H14ClN5O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cncc(Cl)c2)cc1)c1cnc2[nH]ncc2c1

> <curated_values>
2.5

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.7194  -10.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183  -11.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4263  -11.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360  -11.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4245  -10.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0116  -10.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5962  -10.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886  -10.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960   -9.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8443  -11.6436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5514  -11.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4295  -12.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2467  -12.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1867  -11.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6883  -10.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071  -10.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927  -11.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2564  -11.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9630  -11.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622  -10.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2488  -10.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5452  -10.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6632  -10.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3719  -10.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6588   -9.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  2  0
 16 20  1  0
 19 17  1  0
 17 18  2  0
 18 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 26 29  1  0
M  END
> <activity_id>
14644142

> <molregno>
1745310

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260362

> <full_mwt>
478.53

> <full_molformula>
C23H22N6O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cnc2[nH]ncc2c1

> <curated_values>
0.85

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    9.4245  -10.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0116  -10.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040  -10.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5962  -10.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886  -10.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5960   -9.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5514  -11.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1813  -10.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867  -11.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4712  -10.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883  -10.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071  -10.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927  -11.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2564  -11.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9630  -11.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622  -10.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2488  -10.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5452  -10.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6632  -10.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3719  -10.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0763  -10.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0782   -9.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3694   -8.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6588   -9.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  2  0
 16 20  1  0
 19 17  1  0
 17 18  2  0
 18 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 26 29  1  0
M  END
> <activity_id>
14644142

> <molregno>
1745310

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260362

> <full_mwt>
478.53

> <full_molformula>
C23H22N6O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cnc2[nH]ncc2c1

> <curated_values>
0.85

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    7.7319  -11.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4381  -10.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252  -10.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176  -10.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098  -10.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4431  -12.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4848  -10.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019  -10.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207  -10.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5588  -10.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6768  -10.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855  -10.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6724   -9.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  2  0
 16 20  1  0
 19 17  1  0
 17 18  2  0
 18 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 29 30  1  0
 29 31  1  0
 26 29  1  0
M  END
> <activity_id>
14644147

> <molregno>
1745311

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260363

> <full_mwt>
436.5

> <full_molformula>
C21H20N6O3S

> <canonical_smiles>
CN(C)c1ccc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)cn1

> <curated_values>
1.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.7330  -10.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7319  -11.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399  -11.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1467  -10.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381  -10.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252  -10.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176  -10.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098  -10.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6096   -9.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8579  -11.6436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5650  -11.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431  -12.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603  -12.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2003  -11.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4875  -11.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848  -10.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019  -10.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207  -10.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063  -11.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9766  -11.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9757  -10.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624  -10.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5588  -10.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6724   -9.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
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  9 11  2  0
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 10 16  2  0
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 19 17  1  0
 17 18  2  0
 18 10  1  0
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 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 13  1  0
 29 30  1  0
 29 31  1  0
 26 29  1  0
M  END
> <activity_id>
14644147

> <molregno>
1745311

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260363

> <full_mwt>
436.5

> <full_molformula>
C21H20N6O3S

> <canonical_smiles>
CN(C)c1ccc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)cn1

> <curated_values>
1.5

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    8.4381  -10.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252  -10.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176  -10.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098  -10.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6096   -9.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8579  -11.6436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5650  -11.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431  -12.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4875  -11.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848  -10.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019  -10.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207  -10.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063  -11.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700  -11.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624  -10.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5588  -10.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9757  -10.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9747  -11.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3864  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6793  -10.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
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 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  2  0
 16 20  1  0
 19 17  1  0
 17 18  2  0
 18 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 13 24  2  0
 24 28  1  0
 27 25  1  0
 25 26  2  0
 26 13  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 27  2  0
M  END
> <activity_id>
14644148

> <molregno>
1745312

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260364

> <full_mwt>
443.49

> <full_molformula>
C23H17N5O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cnc3ccccc3c2)cc1)c1cnc2[nH]ncc2c1

> <curated_values>
1.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    8.4399  -11.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1496  -11.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1467  -10.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381  -10.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252  -10.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6096   -9.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8579  -11.6436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5650  -11.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5588  -10.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9757  -10.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9747  -11.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6812  -11.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3893  -11.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3864  -10.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6793  -10.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  2  0
 16 20  1  0
 19 17  1  0
 17 18  2  0
 18 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 13 24  2  0
 24 28  1  0
 27 25  1  0
 25 26  2  0
 26 13  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 27  2  0
M  END
> <activity_id>
14644148

> <molregno>
1745312

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260364

> <full_mwt>
443.49

> <full_molformula>
C23H17N5O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cnc3ccccc3c2)cc1)c1cnc2[nH]ncc2c1

> <curated_values>
1.6

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.7330  -10.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7319  -11.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399  -11.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1496  -11.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1467  -10.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381  -10.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252  -10.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176  -10.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098  -10.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022  -10.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096   -9.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5650  -11.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431  -12.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603  -12.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949  -10.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003  -11.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4875  -11.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848  -10.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019  -10.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207  -10.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063  -11.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3101  -11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8567  -10.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4453  -10.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6459  -10.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6696  -11.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485  -10.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9614  -10.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  2  0
 16 20  1  0
 19 17  1  0
 17 18  2  0
 18 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 24 25  1  0
 13 24  2  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <activity_id>
14644151

> <molregno>
1745314

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260366

> <full_mwt>
424.49

> <full_molformula>
C20H20N6O3S

> <canonical_smiles>
CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)cn1

> <curated_values>
1.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.7330  -10.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7319  -11.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399  -11.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1496  -11.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1467  -10.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381  -10.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252  -10.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176  -10.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098  -10.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022  -10.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096   -9.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8579  -11.6436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5650  -11.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431  -12.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603  -12.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949  -10.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003  -11.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4875  -11.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848  -10.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019  -10.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207  -10.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063  -11.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3101  -11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8567  -10.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4453  -10.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6459  -10.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6696  -11.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485  -10.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9614  -10.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  2  0
 16 20  1  0
 19 17  1  0
 17 18  2  0
 18 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 24 25  1  0
 13 24  2  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <activity_id>
14644151

> <molregno>
1745314

> <standard_relation>
=

> <pubmed_id>
24021463

> <chembl_id>
CHEMBL3260366

> <full_mwt>
424.49

> <full_molformula>
C20H20N6O3S

> <canonical_smiles>
CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)cn1

> <curated_values>
1.9

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.4346   -3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -3.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491   -4.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636   -3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -5.1102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636   -5.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491   -5.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925   -5.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0070   -5.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7214   -5.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4359   -5.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4359   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8649   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504   -5.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504   -3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8649   -5.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5793   -3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -5.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   -5.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -4.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665   -3.9496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  8  1  0
  9 10  1  0
 12 13  1  0
 12 15  2  0
 13 16  2  0
 14 16  1  0
 14 17  2  0
 15 17  1  0
 14 18  1  0
 11 12  1  0
 10 11  1  0
  6  9  1  0
  1  3  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 19 23  1  0
  1 19  1  0
M  END
> <activity_id>
14672235

> <molregno>
1747770

> <standard_relation>
=

> <pubmed_id>
24824064

> <chembl_id>
CHEMBL3262798

> <full_mwt>
330.45

> <full_molformula>
C18H22N2O2S

> <canonical_smiles>
Cc1ccc(OCCN2CCN(C(=O)c3cccs3)CC2)cc1

> <curated_values>
200.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.2345   -4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -3.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -4.6152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634   -4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779   -4.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779   -5.4402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634   -5.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -5.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924   -5.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068   -5.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5213   -5.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2358   -5.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6647   -5.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3792   -4.2027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -4.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -5.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2143   -4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -4.2796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  8  1  0
  9 10  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 11 12  1  0
 15 18  1  0
 10 11  1  0
  6  9  1  0
  1  3  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 19 23  1  0
  1 19  1  0
M  END
> <activity_id>
14672236

> <molregno>
1747774

> <standard_relation>
=

> <pubmed_id>
24824064

> <chembl_id>
CHEMBL3262802

> <full_mwt>
350.87

> <full_molformula>
C17H19ClN2O2S

> <canonical_smiles>
O=C(c1cccs1)N1CCN(CCOc2ccc(Cl)cc2)CC1

> <curated_values>
213.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.2361   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361   -2.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217   -1.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5217   -0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9493   -0.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2349   -1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941   -1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941   -0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9086   -1.7689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -1.7689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9506   -1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369   -0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8438   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7043   -1.6920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  8  1  0
  9 10  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 11 12  1  0
 15 18  1  0
 13 19  1  0
 10 11  1  0
  6  9  1  0
  1  3  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 20 24  1  0
  1 20  1  0
M  END
> <activity_id>
14672237

> <molregno>
1747775

> <standard_relation>
=

> <pubmed_id>
24824064

> <chembl_id>
CHEMBL3262803

> <full_mwt>
385.32

> <full_molformula>
C17H18Cl2N2O2S

> <canonical_smiles>
O=C(c1cccs1)N1CCN(CCOc2ccc(Cl)cc2Cl)CC1

> <curated_values>
170.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    5.1523   -2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5812   -2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1536   -1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2552   -2.7616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 11 12  1  0
 14 15  1  0
 14 17  2  0
 15 18  2  0
 16 18  1  0
 16 19  2  0
 17 19  1  0
 15 20  1  0
 13 14  1  0
 12 13  1  0
  8 11  1  0
  2  5  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 21 25  1  0
  4 22  1  0
M  END
> <activity_id>
14672238

> <molregno>
1747800

> <standard_relation>
=

> <pubmed_id>
24824064

> <chembl_id>
CHEMBL3259850

> <full_mwt>
360.48

> <full_molformula>
C18H24N4O2S

> <canonical_smiles>
Cc1ccccc1OCCN1CCN(CC(=O)Nc2nccs2)CC1

> <curated_values>
322.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    3.7522   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233   -1.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -2.5683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -1.7433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8957   -1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8957   -2.5683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -2.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3246   -2.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7535   -1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4680   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1825   -2.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3550   -1.4335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2371   -3.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -3.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 11 12  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 13 14  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 17 20  1  0
 12 13  1  0
  8 11  1  0
  2  5  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 25 29  1  0
  4 26  1  0
M  END
> <activity_id>
14672239

> <molregno>
1747806

> <standard_relation>
=

> <pubmed_id>
24824064

> <chembl_id>
CHEMBL3262833

> <full_mwt>
430.45

> <full_molformula>
C18H21F3N4O3S

> <canonical_smiles>
O=C(CN1CCN(CCOc2ccc(OC(F)(F)F)cc2)CC1)Nc1nccs1

> <curated_values>
122.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.1996   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -0.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6286   -0.6436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0575   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7720   -1.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3443   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3989   -2.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920   -2.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
 11 12  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 13 14  1  0
 20 21  3  0
 17 20  1  0
 12 13  1  0
  8 11  1  0
  2  5  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 22 26  1  0
  4 23  1  0
M  END
> <activity_id>
14672240

> <molregno>
1747809

> <standard_relation>
=

> <pubmed_id>
24824064

> <chembl_id>
CHEMBL3262836

> <full_mwt>
371.47

> <full_molformula>
C18H21N5O2S

> <canonical_smiles>
N#Cc1ccc(OCCN2CCN(CC(=O)Nc3nccs3)CC2)cc1

> <curated_values>
148.0

> <curated_units>
Nm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.7117  -22.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7105  -23.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4186  -24.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4168  -22.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9092  -22.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1254  -22.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279  -23.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9150  -23.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3950  -23.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3132  -24.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8943  -25.2741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1303  -24.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3159  -25.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9972  -26.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6151  -28.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2023  -29.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6108  -30.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6563  -29.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4735  -29.3626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0527  -22.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0590  -21.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2823  -21.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988  -21.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2782  -22.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  7  2  0
  6  4  2  0
  4  1  1  0
  6  7  1  0
  5  6  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 14 15  1  0
 13 14  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 26  3  0
 23 25  1  0
  1 27  1  0
 28 29  2  0
 27 28  1  0
 29 30  1  0
 30 31  1  0
 31 27  2  0
M  END
> <activity_id>
15001753

> <molregno>
1748011

> <standard_relation>
=

> <pubmed_id>
24918870

> <chembl_id>
CHEMBL3263036

> <full_mwt>
408.43

> <full_molformula>
C22H16N8O

> <canonical_smiles>
N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1

> <curated_values>
0.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   17.4055  -20.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1229  -21.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8205  -20.6826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1427  -21.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8601  -22.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8798  -23.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5577  -21.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5379  -21.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526  -20.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2457  -19.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2355  -20.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9502  -21.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6474  -20.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6280  -19.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9057  -19.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2115  -19.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9938  -20.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2967  -21.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3160  -21.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0384  -22.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7325  -21.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6272  -22.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659  -23.7551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8089  -23.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673  -24.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0630  -24.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8953  -22.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2098  -22.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2512  -23.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9838  -23.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6662  -23.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  3  9  2  0
  3 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 23 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 23  1  0
 30 24  1  0
 23 20  1  0
M  END
> <activity_id>
15037401

> <molregno>
1748691

> <standard_relation>
=

> <pubmed_id>
25017032

> <chembl_id>
CHEMBL3263710

> <full_mwt>
471.64

> <full_molformula>
C25H29NO4S2

> <canonical_smiles>
CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   17.4055  -20.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1229  -21.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8205  -20.6826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1427  -21.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8601  -22.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8798  -23.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5577  -21.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5379  -21.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526  -20.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2457  -19.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9502  -21.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6474  -20.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6280  -19.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9057  -19.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2115  -19.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9938  -20.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2967  -21.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3160  -21.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0384  -22.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7325  -21.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6272  -22.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659  -23.7551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8089  -23.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673  -24.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0630  -24.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8953  -22.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2098  -22.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2512  -23.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9838  -23.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6662  -23.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  3  9  2  0
  3 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 23 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 23  1  0
 30 24  1  0
 23 20  1  0
M  END
> <activity_id>
15037401

> <molregno>
1748691

> <standard_relation>
=

> <pubmed_id>
25017032

> <chembl_id>
CHEMBL3263710

> <full_mwt>
471.64

> <full_molformula>
C25H29NO4S2

> <canonical_smiles>
CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1

> <curated_values>
3.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
  -21.2923    5.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0068    5.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -21.2923    4.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5778    4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5778    5.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8633    5.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1096    5.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5576    6.1446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9701    6.8591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7771    6.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7212    5.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7212    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4357    7.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4357    7.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1502    8.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8647    7.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8647    7.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1502    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7212    8.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7212    9.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3834    7.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0493    7.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7371    6.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9381    4.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7666    3.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7212    4.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0068    7.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5791    6.6921    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8115    8.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 11  1  0
  9 24  1  0
  8 25  1  0
 25 26  3  0
  3 27  1  0
 13 28  1  1
 18 29  1  0
 22 30  1  0
M  END
> <activity_id>
18761161

> <molregno>
1757351

> <standard_relation>
=

> <pubmed_id>
28431340

> <chembl_id>
CHEMBL3286830

> <full_mwt>
406.42

> <full_molformula>
C21H19FN6O2

> <canonical_smiles>
C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21

> <curated_values>
19.3

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    9.4414   -8.7961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6568   -8.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6568   -7.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4414   -7.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770   -6.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5975   -6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0772   -7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7468   -8.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9263   -8.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9894   -7.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0756   -6.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357   -7.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6606   -6.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7663   -7.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -6.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2362   -4.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -4.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737   -5.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  3 10  1  0
  7 13  1  0
  7 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 15 20  1  0
 12 18  1  0
M  END
> <activity_id>
15005896

> <molregno>
1762624

> <standard_relation>
=

> <pubmed_id>
24918870

> <chembl_id>
CHEMBL3298288

> <full_mwt>
349.44

> <full_molformula>
C20H23N5O

> <canonical_smiles>
CC1(C)CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1

> <curated_values>
7.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.7692   -5.5032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538   -5.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538   -6.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6132   -7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334   -7.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638   -6.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2213   -7.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -7.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6424   -7.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4270   -6.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1494   -5.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9744   -5.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3869   -6.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9744   -6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9744   -8.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3869   -7.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3869   -9.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  3 10  1  0
  7 13  1  0
  7 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 20 21  1  6
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  2  0
 20 22  1  0
 28 29  1  0
 28 30  1  0
 21 28  1  0
 15 20  1  0
 12 18  1  0
M  END
> <activity_id>
15005898

> <molregno>
1762707

> <standard_relation>
=

> <pubmed_id>
24918870

> <chembl_id>
CHEMBL3298370

> <full_mwt>
406.53

> <full_molformula>
C23H30N6O

> <canonical_smiles>
CN(C)C[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1

> <curated_values>
8.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  3 10  1  0
  7 13  1  0
  7 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 20 21  1  6
 21 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 20 23  1  0
 29 30  1  0
 29 31  1  0
 22 29  1  0
 15 20  1  0
 12 18  1  0
M  END
> <activity_id>
15005886

> <molregno>
1762708

> <standard_relation>
=

> <pubmed_id>
24918870

> <chembl_id>
CHEMBL3298371

> <full_mwt>
420.56

> <full_molformula>
C24H32N6O

> <canonical_smiles>
CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1

> <curated_values>
4.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    4.7473   -8.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  3 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 13 17  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 18 22  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
 18 25  1  0
 18 13  1  1
 12 16  1  0
  7 31  1  0
  7 32  1  0
M  END
> <activity_id>
15001754

> <molregno>
1762710

> <standard_relation>
=

> <pubmed_id>
24918870

> <chembl_id>
CHEMBL3298373

> <full_mwt>
432.57

> <full_molformula>
C25H32N6O

> <canonical_smiles>
CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCNCC4)c3)n[nH]c2C1

> <curated_values>
0.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    9.7297   -5.7463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2903   -7.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6229   -6.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4967   -6.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0271   -7.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  3 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 13 17  1  0
 18 19  1  1
 19 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 18 21  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 20 27  1  0
 13 18  1  0
 12 16  1  0
  7 31  1  0
  7 32  1  0
M  END
> <activity_id>
15005873

> <molregno>
1762711

> <standard_relation>
=

> <pubmed_id>
24918870

> <chembl_id>
CHEMBL3298374

> <full_mwt>
455.58

> <full_molformula>
C23H29N5O3S

> <canonical_smiles>
CC1(C)CCc2c(C(=O)Nc3cnn([C@@H](CCS(C)(=O)=O)c4ccccc4)c3)n[nH]c2C1

> <curated_values>
3.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.1384   -4.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -5.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6535   -5.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1061   -7.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3436   -7.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3436   -9.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  3 10  1  0
  7 13  1  0
  7 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 20 21  1  6
 21 22  1  0
 23 24  1  0
 23 26  2  0
 24 27  2  0
 25 27  1  0
 25 28  2  0
 26 28  1  0
 27 29  1  0
 20 23  1  0
 30 31  1  0
 30 32  1  0
 22 30  1  0
 15 20  1  0
 12 18  1  0
M  END
> <activity_id>
15005884

> <molregno>
1762712

> <standard_relation>
=

> <pubmed_id>
24918870

> <chembl_id>
CHEMBL3298375

> <full_mwt>
434.59

> <full_molformula>
C25H34N6O

> <canonical_smiles>
Cc1cccc([C@H](CCN(C)C)n2cc(NC(=O)c3n[nH]c4c3CCC(C)(C)C4)cn2)c1

> <curated_values>
4.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6155   -1.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110   -2.6910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -2.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9031   -4.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -3.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -4.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -5.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270   -3.5018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7362   -3.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7393   -4.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -2.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1500   -3.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557   -3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531   -2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389   -2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4361   -2.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7253   -2.2812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1511   -4.7230    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -1.0388    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 10  2  1  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 16 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 16  1  0
 28 29  1  0
 24 30  1  0
 21 31  1  0
M  END
> <activity_id>
15726482

> <molregno>
1780719

> <standard_relation>
=

> <pubmed_id>
26321361

> <chembl_id>
CHEMBL3314003

> <full_mwt>
462.9

> <full_molformula>
C22H17ClF2N2O3S

> <canonical_smiles>
O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.1554   -9.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543  -10.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2666  -10.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -9.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551   -9.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -8.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -7.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660   -8.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -7.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -6.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -6.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530   -6.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749  -10.6366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3903  -10.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0945  -11.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025  -11.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986  -10.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905  -10.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042  -10.2140    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 21 23  1  0
M  END
> <activity_id>
15050300

> <molregno>
1781574

> <standard_relation>
=

> <pubmed_id>
24969015

> <chembl_id>
CHEMBL3314850

> <full_mwt>
328.72

> <full_molformula>
C14H9ClN6O2

> <canonical_smiles>
O=C(Nc1cncc(Oc2cncnc2)n1)c1cc(Cl)ccn1

> <curated_values>
50.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.1554   -9.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543  -10.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569  -10.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666  -10.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -9.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551   -9.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -8.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -7.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660   -8.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -7.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -6.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -6.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0905  -10.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042  -10.2140    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 21 23  1  0
M  END
> <activity_id>
15050300

> <molregno>
1781574

> <standard_relation>
=

> <pubmed_id>
24969015

> <chembl_id>
CHEMBL3314850

> <full_mwt>
328.72

> <full_molformula>
C14H9ClN6O2

> <canonical_smiles>
O=C(Nc1cncc(Oc2cncnc2)n1)c1cc(Cl)ccn1

> <curated_values>
50.4

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7042    5.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 16  1  0
 15 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 13 30  1  0
 30 31  2  0
 31 10  1  0
M  END
> <activity_id>
15037402

> <molregno>
1782475

> <standard_relation>
=

> <pubmed_id>
25017032

> <chembl_id>
CHEMBL3317836

> <full_mwt>
441.6

> <full_molformula>
C24H31N3O3S

> <canonical_smiles>
CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)cc2)CC1

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6375   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5018    3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7993    2.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 16  1  0
 15 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 13 30  1  0
 30 31  2  0
 31 10  1  0
M  END
> <activity_id>
15037402

> <molregno>
1782475

> <standard_relation>
=

> <pubmed_id>
25017032

> <chembl_id>
CHEMBL3317836

> <full_mwt>
441.6

> <full_molformula>
C24H31N3O3S

> <canonical_smiles>
CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)cc2)CC1

> <curated_values>
24.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.1984   -6.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1984   -7.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037   -7.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6089   -7.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6089   -6.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037   -6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4922   -7.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7836   -7.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770   -7.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0777   -8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7910   -9.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4947   -8.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037   -5.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3178   -6.1516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244   -6.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3161   -7.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0204   -7.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7261   -7.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4359   -7.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4357   -6.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7295   -6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7295   -5.3391    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  6 13  1  0
  5 14  1  0
 14 15  1  0
  4 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <activity_id>
14995087

> <molregno>
1783060

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3318415

> <full_mwt>
330.84

> <full_molformula>
C18H15ClO2S

> <canonical_smiles>
O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.1984   -6.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1984   -7.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037   -7.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6089   -7.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6089   -6.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037   -6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4922   -7.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7836   -7.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770   -7.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0777   -8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7910   -9.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4947   -8.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037   -5.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3178   -6.1516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244   -6.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3161   -7.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0204   -7.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7261   -7.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4359   -7.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4357   -6.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7295   -6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7295   -5.3391    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  6 13  1  0
  5 14  1  0
 14 15  1  0
  4 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <activity_id>
14995087

> <molregno>
1783060

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3318415

> <full_mwt>
330.84

> <full_molformula>
C18H15ClO2S

> <canonical_smiles>
O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
12.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.1984   -6.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1984   -7.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037   -7.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6089   -7.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6089   -6.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037   -6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4922   -7.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7836   -7.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770   -7.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0777   -8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7910   -9.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4947   -8.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037   -5.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3178   -6.1516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244   -6.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3161   -7.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7261   -7.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4359   -7.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4357   -6.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7295   -6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7295   -5.3391    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  6 13  1  0
  5 14  1  0
 14 15  1  0
  4 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <activity_id>
15051430

> <molregno>
1783060

> <standard_relation>
=

> <pubmed_id>
25037916

> <chembl_id>
CHEMBL3318415

> <full_mwt>
330.84

> <full_molformula>
C18H15ClO2S

> <canonical_smiles>
O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.1984   -6.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1984   -7.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037   -7.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6089   -7.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6089   -6.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037   -6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4922   -7.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7836   -7.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770   -7.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0777   -8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7910   -9.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4947   -8.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037   -5.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3178   -6.1516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244   -6.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3161   -7.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0204   -7.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7261   -7.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4359   -7.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4357   -6.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7295   -6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7295   -5.3391    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  6 13  1  0
  5 14  1  0
 14 15  1  0
  4 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <activity_id>
15051430

> <molregno>
1783060

> <standard_relation>
=

> <pubmed_id>
25037916

> <chembl_id>
CHEMBL3318415

> <full_mwt>
330.84

> <full_molformula>
C18H15ClO2S

> <canonical_smiles>
O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
18.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.9767   -7.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9767   -8.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6820   -8.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3873   -8.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3873   -7.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6820   -7.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706   -8.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5620   -8.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553   -8.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561   -9.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694  -10.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731   -9.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6820   -6.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962   -7.1669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8027   -7.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0944   -8.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5044   -8.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2143   -8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2141   -7.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5078   -7.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5051   -6.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5051   -5.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  6 13  1  0
  5 14  1  0
 14 15  1  0
  4 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 22 23  3  0
 21 22  1  0
M  END
> <activity_id>
15051431

> <molregno>
1783068

> <standard_relation>
=

> <pubmed_id>
25037916

> <chembl_id>
CHEMBL3318423

> <full_mwt>
321.4

> <full_molformula>
C19H15NO2S

> <canonical_smiles>
N#Cc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O

> <curated_values>
4.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.9767   -7.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9767   -8.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6820   -8.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3873   -8.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3873   -7.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6820   -7.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706   -8.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5620   -8.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553   -8.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561   -9.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694  -10.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731   -9.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6820   -6.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962   -7.1669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8027   -7.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0944   -8.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5044   -8.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2143   -8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2141   -7.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5078   -7.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5051   -6.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5051   -5.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  6 13  1  0
  5 14  1  0
 14 15  1  0
  4 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 22 23  3  0
 21 22  1  0
M  END
> <activity_id>
15051431

> <molregno>
1783068

> <standard_relation>
=

> <pubmed_id>
25037916

> <chembl_id>
CHEMBL3318423

> <full_mwt>
321.4

> <full_molformula>
C19H15NO2S

> <canonical_smiles>
N#Cc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O

> <curated_values>
4.1

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.1350  -10.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350  -11.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403  -12.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455  -11.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455  -10.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403  -10.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288  -12.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815  -11.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864  -12.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872  -12.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724  -13.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313  -12.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -9.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544  -10.3779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610  -10.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527  -12.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570  -11.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627  -12.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725  -11.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723  -10.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661  -10.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -9.5653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812  -10.7853    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1408  -13.2312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  6 13  1  0
  5 14  1  0
 14 15  1  0
  4 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
  8 23  1  0
 12 24  1  0
M  END
> <activity_id>
15051432

> <molregno>
1783115

> <standard_relation>
=

> <pubmed_id>
25037916

> <chembl_id>
CHEMBL3318469

> <full_mwt>
399.73

> <full_molformula>
C18H13Cl3O2S

> <canonical_smiles>
O=C1CC(c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.1350  -10.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350  -11.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403  -12.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455  -11.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455  -10.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403  -10.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288  -12.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815  -11.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864  -12.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872  -12.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724  -13.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313  -12.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -9.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544  -10.3779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610  -10.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527  -12.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570  -11.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627  -12.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725  -11.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723  -10.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661  -10.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -9.5653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812  -10.7853    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1408  -13.2312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  6 13  1  0
  5 14  1  0
 14 15  1  0
  4 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
  8 23  1  0
 12 24  1  0
M  END
> <activity_id>
15051432

> <molregno>
1783115

> <standard_relation>
=

> <pubmed_id>
25037916

> <chembl_id>
CHEMBL3318469

> <full_mwt>
399.73

> <full_molformula>
C18H13Cl3O2S

> <canonical_smiles>
O=C1CC(c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
17.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.1284  -12.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284  -13.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337  -13.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390  -13.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390  -12.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337  -12.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223  -13.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137  -13.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071  -13.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078  -14.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211  -15.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248  -14.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337  -11.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479  -12.2765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544  -12.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461  -13.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504  -13.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561  -13.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660  -13.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658  -12.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595  -12.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596  -11.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568  -10.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133  -12.6838    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1342  -15.1297    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  6 13  1  0
  5 14  1  0
 14 15  1  0
  4 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 22 23  3  0
  8 24  1  0
 12 25  1  0
M  END
> <activity_id>
15051436

> <molregno>
1783128

> <standard_relation>
=

> <pubmed_id>
25037916

> <chembl_id>
CHEMBL3318482

> <full_mwt>
434.74

> <full_molformula>
C19H13BrClNO2S

> <canonical_smiles>
N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Br)CC1=O

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.1284  -12.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284  -13.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337  -13.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390  -13.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390  -12.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337  -12.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223  -13.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137  -13.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071  -13.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078  -14.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211  -15.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248  -14.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337  -11.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479  -12.2765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544  -12.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461  -13.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504  -13.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561  -13.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660  -13.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658  -12.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595  -12.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596  -11.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568  -10.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133  -12.6838    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1342  -15.1297    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  6 13  1  0
  5 14  1  0
 14 15  1  0
  4 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 22 23  3  0
  8 24  1  0
 12 25  1  0
M  END
> <activity_id>
15051436

> <molregno>
1783128

> <standard_relation>
=

> <pubmed_id>
25037916

> <chembl_id>
CHEMBL3318482

> <full_mwt>
434.74

> <full_molformula>
C19H13BrClNO2S

> <canonical_smiles>
N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Br)CC1=O

> <curated_values>
14.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.9323   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312   -2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392   -3.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3461   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6374   -1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522   -1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645   -0.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830   -1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5923   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5925   -2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3009   -3.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0081   -2.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0023   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2934   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4676   -1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7605   -1.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7629   -2.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4709   -3.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1780   -2.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1772   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350   -0.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3415   -0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2872   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9918   -0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7 17  2  0
 16  8  2  0
 21  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
M  END
> <activity_id>
15075048

> <molregno>
1793097

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL3338596

> <full_mwt>
335.4

> <full_molformula>
C21H21NO3

> <canonical_smiles>
COc1ccccc1/C=C1\CNC/C(=C\c2ccccc2OC)C1=O

> <curated_values>
28.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.9323   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312   -2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392   -3.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3461   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6374   -1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522   -1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645   -0.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830   -1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5923   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5925   -2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3009   -3.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0081   -2.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0023   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2934   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4676   -1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7605   -1.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7629   -2.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4709   -3.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1780   -2.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1772   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350   -0.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3415   -0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2872   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9918   -0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7 17  2  0
 16  8  2  0
 21  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
M  END
> <activity_id>
15075048

> <molregno>
1793097

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL3338596

> <full_mwt>
335.4

> <full_molformula>
C21H21NO3

> <canonical_smiles>
COc1ccccc1/C=C1\CNC/C(=C\c2ccccc2OC)C1=O

> <curated_values>
28.7

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   23.4092   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3404   -1.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3402   -1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8229   -1.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5335   -2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7 17  2  0
 16  8  2  0
 21  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
  1 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  1  0
M  END
> <activity_id>
15075049

> <molregno>
1793098

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL3338597

> <full_mwt>
395.46

> <full_molformula>
C23H25NO5

> <canonical_smiles>
COc1cccc(/C=C2\CNC/C(=C\c3cccc(OC)c3OC)C2=O)c1OC

> <curated_values>
14.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   17.0482   -2.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0470   -3.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7551   -3.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4647   -3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4619   -2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7533   -1.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1681   -1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5804   -1.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9989   -1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7081   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7083   -3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1239   -3.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1182   -2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4092   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5835   -1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8763   -2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8788   -3.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5867   -3.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2939   -3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2931   -2.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7508   -1.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4573   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4030   -1.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1076   -0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3404   -1.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3402   -1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8229   -1.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5335   -2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7 17  2  0
 16  8  2  0
 21  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
  1 26  1  0
 26 27  1  0
 14 28  1  0
 28 29  1  0
M  END
> <activity_id>
15075049

> <molregno>
1793098

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL3338597

> <full_mwt>
395.46

> <full_molformula>
C23H25NO5

> <canonical_smiles>
COc1cccc(/C=C2\CNC/C(=C\c3cccc(OC)c3OC)C2=O)c1OC

> <curated_values>
14.7

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   18.6743   -5.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6731   -6.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3812   -7.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0909   -6.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0880   -5.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3794   -5.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7942   -5.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2065   -4.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6250   -5.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3342   -5.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3345   -6.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0429   -7.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7500   -6.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2096   -5.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5024   -5.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5049   -6.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2128   -7.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9200   -6.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9192   -5.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9651   -7.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2577   -6.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9645   -7.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5497   -7.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8423   -6.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4598   -7.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4640   -7.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1654   -6.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8752   -7.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5808   -6.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7 17  2  0
 16  8  2  0
 21  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <activity_id>
15075052

> <molregno>
1793099

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL3338598

> <full_mwt>
419.48

> <full_molformula>
C25H25NO5

> <canonical_smiles>
CCOC(=O)c1ccc(/C=C2\CNC/C(=C\c3ccc(C(=O)OCC)cc3)C2=O)cc1

> <curated_values>
2.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   18.6743   -5.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6731   -6.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3812   -7.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0909   -6.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0880   -5.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3794   -5.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7942   -5.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2065   -4.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6250   -5.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3342   -5.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3345   -6.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0429   -7.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7500   -6.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7443   -5.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0353   -5.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2096   -5.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5049   -6.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2128   -7.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9651   -7.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5497   -7.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8423   -6.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4598   -7.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4640   -7.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1654   -6.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8752   -7.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5808   -6.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7 17  2  0
 16  8  2  0
 21  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
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 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <activity_id>
15075052

> <molregno>
1793099

> <standard_relation>
=

> <pubmed_id>
25442312

> <chembl_id>
CHEMBL3338598

> <full_mwt>
419.48

> <full_molformula>
C25H25NO5

> <canonical_smiles>
CCOC(=O)c1ccc(/C=C2\CNC/C(=C\c3ccc(C(=O)OCC)cc3)C2=O)cc1

> <curated_values>
2.7

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 40 40  0  0  0  0  0  0  0  0999 V2000
    3.7165   -7.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265   -8.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265   -7.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366   -7.1303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466   -7.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -6.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -7.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466   -8.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -8.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -9.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667   -8.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667   -7.5379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9768   -7.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6907   -5.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9783   -6.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753   -5.8926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790   -5.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -5.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5739   -4.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914   -4.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9987   -3.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7111   -3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900   -3.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777   -3.8391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5991   -2.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6836   -7.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3922   -7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990   -7.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3940   -6.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552   -3.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -7.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -7.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -7.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -6.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -6.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  7 12  1  0
 15 16  1  0
 19 24  1  0
  1  3  1  0
  3  2  2  0
  4  5  1  0
  5  7  1  0
  7  6  2  0
  5  8  1  6
  8  9  1  0
  9 10  1  0
  9 11  1  0
 12 13  1  0
 13 15  1  0
 15 14  2  0
 16 17  1  0
 17 19  1  0
 19 18  2  0
 17 20  1  6
 20 21  1  0
 21 22  1  0
 21 23  1  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  0
 27 29  1  0
 13 30  1  6
 30 31  1  0
 31 32  1  0
 31 33  1  0
 34 35  2  0
 25 34  1  0
  1 36  1  6
 36 37  1  0
 37 38  1  0
 37 39  1  0
  1 40  1  0
 34 40  1  0
M  END
> <activity_id>
15102494

> <molregno>
1794701

> <standard_relation>
=

> <pubmed_id>
25313329

> <chembl_id>
CHEMBL3342556

> <full_mwt>
565.8

> <full_molformula>
C30H55N5O5

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O

> <curated_values>
1.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 52 54  0  0  0  0  0  0  0  0999 V2000
   10.3339   -4.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3316   -5.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061   -5.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6159   -6.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0414   -6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7535   -5.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7573   -4.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4633   -6.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6157   -7.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9000   -7.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1925   -6.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1902   -7.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8998   -8.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6096   -8.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3196   -8.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037   -9.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766   -7.4469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4878   -5.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4976   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5151   -2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9565   -3.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3688   -4.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592   -4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -5.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566   -7.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3782   -2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0869   -2.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0891   -1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3817   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7566   -8.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4233   -2.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0
 12 17  1  0
 20 21  1  0
 24 25  1  0
 28 32  1  0
  2  1  1  0
  2  4  1  0
  4  3  2  0
  2  5  1  6
  5  6  1  0
  6  7  1  0
  6  8  1  0
 10  9  1  0
 10 12  1  0
 12 11  2  0
 10 13  1  1
 13 14  1  0
 14 15  1  0
 14 16  1  0
 18 17  1  0
 18 20  1  0
 20 19  2  0
 21 22  1  0
 22 24  1  0
 24 23  2  0
 25 26  1  0
 26 28  1  0
 28 27  2  0
 26 29  1  0
 30 31  1  0
 31 29  1  0
 30 25  1  0
 33 32  1  0
 33 35  1  0
 35 34  2  0
 33 36  1  1
 22 37  1  1
 37 38  1  0
 38 39  1  0
 38 40  1  0
 18 41  1  1
 36 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 42  1  0
 45 48  1  0
  1 35  1  0
 41 49  1  0
 49 50  1  0
 49 51  1  0
 26 52  1  1
M  END
> <activity_id>
15107174

> <molregno>
1794720

> <standard_relation>
=

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL3342575

> <full_mwt>
712.93

> <full_molformula>
C38H60N6O7

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 56 58  0  0  0  0  0  0  0  0999 V2000
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   11.3240   -5.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0
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 28 32  1  0
  2  1  1  0
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 10  9  1  0
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  1 35  1  0
 41 49  1  0
 49 50  1  0
 49 51  1  0
  1 52  1  0
  9 53  1  0
 21 54  1  0
 32 55  1  0
 26 56  1  1
M  END
> <activity_id>
15107175

> <molregno>
1794721

> <standard_relation>
=

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL3342576

> <full_mwt>
769.04

> <full_molformula>
C42H68N6O7

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)N(C)C1=O

> <curated_values>
4.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 10  9  1  0
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 49 51  1  0
  1 52  1  0
  9 53  1  0
 21 54  1  0
 32 55  1  0
 17 56  1  0
 26 57  1  1
M  END
> <activity_id>
15107176

> <molregno>
1794722

> <standard_relation>
=

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL3342577

> <full_mwt>
783.07

> <full_molformula>
C43H70N6O7

> <canonical_smiles>
CC(C)C[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N1C

> <curated_values>
6.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 52 54  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15107177

> <molregno>
1794723

> <standard_relation>
=

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL3342578

> <full_mwt>
712.93

> <full_molformula>
C38H60N6O7

> <canonical_smiles>
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O

> <curated_values>
1.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    9.3201   -9.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6112   -9.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979   -7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4659   -2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7564   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468   -2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249   -3.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327   -2.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3691   -4.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -4.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1845   -9.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8555   -9.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528   -9.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065  -10.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685  -10.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707  -10.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0037   -9.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -7.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -3.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0
 10 14  1  0
 17 18  1  0
 21 22  1  0
 25 29  1  0
  2  1  1  0
  2  4  1  0
  4  3  2  0
  2  5  1  6
  5  6  1  0
  8  7  1  0
  8 10  1  0
 10  9  2  0
  8 11  1  1
 11 12  1  0
 12 13  1  0
 15 14  1  0
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 19 18  1  0
 19 21  1  0
 21 20  2  0
 22 23  1  0
 23 25  1  0
 25 24  2  0
 23 26  1  0
 27 28  1  0
 28 26  1  0
 27 22  1  0
 30 29  1  0
 30 32  1  0
 32 31  2  0
 30 33  1  1
 19 34  1  1
 34 35  1  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
  1 32  1  0
  7 42  1  0
 35 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 35  1  0
 18 48  1  0
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 49 50  1  1
 49 51  1  0
 13 52  1  0
 52 53  1  0
  6 57  1  0
 56 54  1  0
 54 55  1  0
 55  6  2  0
 56 57  2  0
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 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 56  1  0
  1 62  1  0
 23 63  1  6
 15 64  1  6
M  END
> <activity_id>
15107180

> <molregno>
1794724

> <standard_relation>
<

> <pubmed_id>
25313332

> <chembl_id>
CHEMBL3342579

> <full_mwt>
849.05

> <full_molformula>
C47H60N8O7

> <canonical_smiles>
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O

> <curated_values>
0.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.2610   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9226   -2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704   -1.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528   -1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -2.4798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329   -4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -4.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -2.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478   -3.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466   -4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0964   -2.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8055   -3.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5118   -2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2209   -3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5088   -2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2137   -2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 17 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
15102637

> <molregno>
1818809

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3354688

> <full_mwt>
416.48

> <full_molformula>
C24H24N4O3

> <canonical_smiles>
CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    9.6678   -6.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2415   -5.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6597   -5.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0861   -5.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -6.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -6.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -5.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108   -5.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -6.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921   -6.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -7.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990   -8.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7058   -6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1305   -7.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8398   -8.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5509   -7.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   -6.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8383   -6.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308   -4.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -5.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -5.3607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -5.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -6.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -6.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2544   -6.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9636   -6.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3731   -6.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 15  2  0
 14 13  2  0
 13 10  1  0
 14 15  1  0
 14  5  1  0
 15 16  1  0
 16 18  1  0
 17  5  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  8 23  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 10 24  1  0
 21 30  1  0
 30 31  1  0
 31  1  1  0
  1 32  1  0
M  END
> <activity_id>
15069566

> <molregno>
1818832

> <standard_relation>
=

> <pubmed_id>
25389560

> <chembl_id>
CHEMBL3354711

> <full_mwt>
429.48

> <full_molformula>
C25H23N3O4

> <canonical_smiles>
CC1(COc2ccc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4)ccc2O3)COC1

> <curated_values>
8.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   21.9958   -6.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5695   -6.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9878   -5.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4141   -6.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7470   -6.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4087   -6.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1565   -5.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3388   -5.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0859   -6.3759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6201   -7.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6190   -8.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3270   -8.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3253   -6.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0339   -7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0327   -8.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7428   -8.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4598   -7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4585   -8.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1678   -8.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8789   -8.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8762   -7.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1663   -6.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8588   -4.9371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9144   -6.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9156   -6.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2086   -5.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5000   -6.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5028   -6.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2104   -7.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5824   -6.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2916   -7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7011   -7.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5872   -8.5031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 15  2  0
 14 13  2  0
 13 10  1  0
 14 15  1  0
 14  5  1  0
 15 16  1  0
 16 18  1  0
 17  5  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  8 23  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 10 24  1  0
 21 30  1  0
 30 31  1  0
 31  1  1  0
  1 32  1  0
 20 33  1  0
M  END
> <activity_id>
15069567

> <molregno>
1818833

> <standard_relation>
=

> <pubmed_id>
25389560

> <chembl_id>
CHEMBL3354712

> <full_mwt>
447.47

> <full_molformula>
C25H22FN3O4

> <canonical_smiles>
CC1(COc2cc3c(cc2F)Oc2ccc(-c4cccnc4)cc2[C@@]32COC(N)=N2)COC1

> <curated_values>
13.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   33.4902   -7.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0638   -6.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4821   -5.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9084   -6.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2414   -7.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9030   -6.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6508   -5.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8332   -5.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5802   -6.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
 31  1  1  0
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M  END
> <activity_id>
15069568

> <molregno>
1818834

> <standard_relation>
=

> <pubmed_id>
25389560

> <chembl_id>
CHEMBL3354713

> <full_mwt>
447.47

> <full_molformula>
C25H22FN3O4

> <canonical_smiles>
CC1(COc2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4)ccc2O3)COC1

> <curated_values>
15.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
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  4  1  1  0
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 22 17  1  0
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 27 28  1  0
 28 29  2  0
 29 24  1  0
 10 24  1  0
 21 30  1  0
 30 31  1  0
 31  1  1  0
  1 32  1  0
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M  END
> <activity_id>
15069569

> <molregno>
1818835

> <standard_relation>
=

> <pubmed_id>
25389560

> <chembl_id>
CHEMBL3354714

> <full_mwt>
447.47

> <full_molformula>
C25H22FN3O4

> <canonical_smiles>
CC1(COc2ccc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4)cc(F)c2O3)COC1

> <curated_values>
7.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
   21.4056  -10.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9793  -10.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
15069570

> <molregno>
1818836

> <standard_relation>
=

> <pubmed_id>
25389560

> <chembl_id>
CHEMBL3354715

> <full_mwt>
465.46

> <full_molformula>
C25H21F2N3O4

> <canonical_smiles>
CC1(COc2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1

> <curated_values>
12.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   33.6140  -11.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3652  -11.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
15069603

> <molregno>
1818837

> <standard_relation>
=

> <pubmed_id>
25389560

> <chembl_id>
CHEMBL3354716

> <full_mwt>
455.44

> <full_molformula>
C24H20F3N3O3

> <canonical_smiles>
CC(C)(F)COc1cc(F)c2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <curated_values>
9.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
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    3.3045  -15.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9725  -15.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3828  -15.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3840  -14.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6750  -14.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647  -14.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
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  8 11  2  0
 10  9  2  0
  9  6  1  0
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 10  1  1  0
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 13  1  1  0
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 14 15  1  0
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 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
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 25 20  1  0
  6 20  1  0
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 17 28  1  0
 28 29  1  0
 28 33  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <activity_id>
15069604

> <molregno>
1818838

> <standard_relation>
=

> <pubmed_id>
25389560

> <chembl_id>
CHEMBL3354717

> <full_mwt>
447.44

> <full_molformula>
C25H19F2N3O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3=CCCOC3)cc12

> <curated_values>
17.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   17.3178  -15.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9795  -15.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7272  -14.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9096  -14.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6046  -15.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5634  -15.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1454  -14.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 15 26  1  0
 21 27  1  0
 17 28  1  0
 28 29  1  0
 28 33  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <activity_id>
15069605

> <molregno>
1818839

> <standard_relation>
=

> <pubmed_id>
25389560

> <chembl_id>
CHEMBL3354718

> <full_mwt>
447.44

> <full_molformula>
C25H19F2N3O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3=CCOCC3)cc12

> <curated_values>
6.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   17.3178  -15.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9795  -15.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7272  -14.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9096  -14.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8978  -17.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8960  -15.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6046  -15.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6035  -16.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3136  -17.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0293  -16.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7386  -17.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4497  -16.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7371  -15.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4296  -13.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4852  -15.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4863  -14.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7793  -14.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708  -14.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1
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  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
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 17 18  2  0
 18 13  1  0
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 20 21  2  0
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 25 20  1  0
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 15 26  1  0
 21 27  1  0
 17 28  1  0
 28 29  1  0
 28 33  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <activity_id>
15146135

> <molregno>
1818839

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3354718

> <full_mwt>
447.44

> <full_molformula>
C25H19F2N3O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3=CCOCC3)cc12

> <curated_values>
6.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   28.7956  -15.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4573  -15.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2051  -14.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6687  -16.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3738  -15.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0825  -16.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0813  -17.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.6232  -15.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0
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  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
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 13  1  1  0
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 17 28  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <activity_id>
15069606

> <molregno>
1818840

> <standard_relation>
=

> <pubmed_id>
25389560

> <chembl_id>
CHEMBL3354719

> <full_mwt>
450.45

> <full_molformula>
C24H20F2N4O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(N3CCOCC3)cc12

> <curated_values>
17.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
    5.2952  -20.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4244  -21.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145  -20.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069  -18.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626  -20.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637  -19.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567  -19.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481  -19.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510  -20.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585  -21.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157  -23.0871    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717  -19.4060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1306  -20.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745  -20.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4191  -20.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079  -19.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2093  -19.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2321  -20.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 15 26  1  0
 21 27  1  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 30 33  1  6
M  END
> <activity_id>
15069607

> <molregno>
1818841

> <standard_relation>
=

> <pubmed_id>
25389560

> <chembl_id>
CHEMBL3354720

> <full_mwt>
452.44

> <full_molformula>
C24H19F3N4O2

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(N3CC[C@H](F)C3)cc12

> <curated_values>
9.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   16.7730  -20.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4347  -20.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1825  -19.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3648  -19.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1119  -20.3548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6461  -21.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6450  -22.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3530  -22.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3512  -20.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0598  -21.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587  -22.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7688  -22.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4858  -21.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4845  -22.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1938  -22.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1923  -20.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8848  -18.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9404  -20.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9415  -20.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2346  -19.6203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5260  -20.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5288  -20.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2363  -21.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1935  -23.3018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6496  -19.6206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6082  -20.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2793  -21.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9266  -20.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6523  -20.0295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8354  -20.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1137  -19.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 15 26  1  0
 21 27  1  0
 17 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 28  2  0
 31 33  1  0
M  END
> <activity_id>
15069608

> <molregno>
1818842

> <standard_relation>
=

> <pubmed_id>
25389560

> <chembl_id>
CHEMBL3354721

> <full_mwt>
445.43

> <full_molformula>
C24H17F2N5O2

> <canonical_smiles>
Cn1cc(-c2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cn1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   28.6842  -21.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3459  -20.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0936  -19.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2760  -19.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0230  -20.6643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5573  -21.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5562  -22.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2642  -22.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2624  -21.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9710  -21.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9698  -22.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6799  -22.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3970  -21.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3957  -22.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1050  -22.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8161  -22.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8134  -21.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1035  -21.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7960  -19.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8516  -21.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8527  -20.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1457  -19.9298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4371  -20.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4400  -21.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1475  -21.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1047  -23.6113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.5607  -19.9301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.5196  -21.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2277  -21.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9335  -21.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9310  -20.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2168  -19.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5140  -20.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 15 26  1  0
 21 27  1  0
 17 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <activity_id>
15069609

> <molregno>
1819268

> <standard_relation>
=

> <pubmed_id>
25389560

> <chembl_id>
CHEMBL3355143

> <full_mwt>
442.43

> <full_molformula>
C25H16F2N4O2

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccccn3)cc12

> <curated_values>
14.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   22.4564   -6.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2059   -5.9158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8609   -5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5200   -5.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2653   -6.6889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1559   -4.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1559   -5.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5658   -5.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2667   -5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9716   -5.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9716   -4.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2667   -3.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5658   -4.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8609   -3.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4551   -3.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7542   -4.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7542   -5.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4551   -5.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2890   -5.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7455   -7.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6725   -6.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6725   -5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3774   -5.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0783   -5.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0783   -6.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3774   -6.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9716   -6.6573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9804   -7.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1559   -3.4092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7994   -6.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 15  1  0
  7 18  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  5 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 21 27  1  0
 10 22  1  0
  1 28  1  0
  6 29  1  1
  7 30  1  6
M  END
> <activity_id>
15112392

> <molregno>
1821807

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3357656

> <full_mwt>
382.39

> <full_molformula>
C20H19FN4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCCO[C@@H]12

> <curated_values>
6.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    6.5232  -13.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727  -12.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5869  -12.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363  -13.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9277  -10.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7434  -11.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4443  -11.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1451  -11.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1451  -12.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4443  -13.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385  -13.0104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472  -13.6969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662  -12.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 15  1  0
  7 18  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  6 20  1  1
  5 21  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  2  0
 22 28  1  0
 10 23  1  0
  1 29  1  0
  7 30  1  6
M  END
> <activity_id>
15112393

> <molregno>
1821809

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3357658

> <full_mwt>
396.42

> <full_molformula>
C21H21FN4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@]1(C)CCCO[C@@H]12

> <curated_values>
5.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   11.3789  -10.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1284   -9.6873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7834   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4425   -9.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1879  -10.4604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0784   -7.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0784   -8.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4884   -8.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1892   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8942   -8.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8942   -7.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1892   -7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4884   -7.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7834   -7.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3776   -7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6768   -7.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6768   -8.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3776   -9.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2115   -9.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0784   -7.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6680  -11.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5950  -10.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5950   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3000   -8.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0008   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0008  -10.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3000  -10.4288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8942  -10.4288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029  -11.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7219   -9.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 15  1  0
  7 18  1  0
  3  7  1  0
  3  8  1  0
  4 19  2  0
  6 20  1  6
  5 21  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 27  2  0
 22 28  1  0
 10 23  1  0
  1 29  1  0
  7 30  1  1
M  END
> <activity_id>
15112394

> <molregno>
1821810

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3357659

> <full_mwt>
396.42

> <full_molformula>
C21H21FN4O3

> <canonical_smiles>
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@]1(C)CCCO[C@H]12

> <curated_values>
6.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
   27.8775  -11.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0645  -11.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8139  -10.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4689  -10.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1281  -10.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7681   -8.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7681   -9.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1739   -9.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8747  -10.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5797   -9.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5797   -8.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8747   -8.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1739   -8.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4689   -8.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0631   -8.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3623   -8.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3623   -9.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0631  -10.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5884  -12.0295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7681   -8.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2847  -10.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2847  -10.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9855   -9.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6863  -10.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6863  -10.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9855  -11.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5797  -11.3430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.4074  -10.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  6
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 15  1  0
  7 18  1  0
  4  7  1  0
  4  8  1  0
  2 19  1  0
  6 20  1  1
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 21 27  1  0
 10 22  1  0
  7 28  1  6
M  END
> <activity_id>
15112395

> <molregno>
1821812

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3357661

> <full_mwt>
369.4

> <full_molformula>
C20H20FN3O3

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
   33.1955  -11.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3865  -11.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1360  -11.1524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7910  -10.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4501  -11.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0860   -9.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0860  -10.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4960  -10.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1968  -10.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9018  -10.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9018   -9.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1968   -9.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4960   -9.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7910   -9.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3852   -9.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6844   -9.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6844  -10.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3852  -10.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   35.6026  -11.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6026  -10.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3075  -10.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0084  -10.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.3075  -11.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9017  -11.8939    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.7295  -11.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  6
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 15  1  0
  7 18  1  0
  4  7  1  0
  4  8  1  0
  2 19  1  0
  6 20  1  6
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 21 27  1  0
 10 22  1  0
  7 28  1  1
M  END
> <activity_id>
15112396

> <molregno>
1821813

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3357662

> <full_mwt>
369.4

> <full_molformula>
C20H20FN3O3

> <canonical_smiles>
C[C@@]12CCCO[C@H]1[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <curated_values>
33.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    6.2271  -15.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2271  -16.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428  -16.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584  -16.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3699  -16.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855  -16.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855  -15.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3699  -15.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9428  -15.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5156  -16.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5321  -17.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7970  -16.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5126  -16.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2242  -16.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2242  -17.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2271  -14.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652  -17.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  9 10  1  0
  1 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 11  1  0
  2 14  1  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
  3 17  1  6
  3 18  1  0
 16 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 20 26  1  0
  6 21  1  0
  1 27  1  6
  2 28  1  1
M  END
> <activity_id>
15112397

> <molregno>
1821814

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3357663

> <full_mwt>
371.44

> <full_molformula>
C19H18FN3O2S

> <canonical_smiles>
NC1=N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCCO[C@H]12

> <curated_values>
37.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
   15.8495  -15.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8495  -16.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5545  -16.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594  -16.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9603  -16.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6652  -16.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6652  -15.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1500  -17.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8995  -16.8975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2136  -16.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6740  -18.3256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4930  -17.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  9 10  1  0
  1 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 11  1  0
  2 14  1  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
  3 17  1  6
  3 18  1  0
 16 19  1  0
  1 20  1  1
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 22 23  2  0
 23 24  1  0
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 25 26  1  0
 21 26  2  0
 21 27  1  0
  6 22  1  0
  2 28  1  6
M  END
> <activity_id>
15112398

> <molregno>
1821815

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3357664

> <full_mwt>
385.46

> <full_molformula>
C20H20FN3O2S

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <curated_values>
31.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  2  3  2  0
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 17 18  1  0
  6 15  1  0
  7 18  1  0
  4  7  1  0
  4  8  1  0
  2 19  1  0
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 21 26  2  0
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  7 28  1  6
M  END
> <activity_id>
15112399

> <molregno>
1821816

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3357665

> <full_mwt>
385.85

> <full_molformula>
C20H20ClN3O3

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2

> <curated_values>
25.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
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  8  9  1  0
  4  9  2  0
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  1 11  1  0
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 25 26  1  0
 21 26  2  0
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M  END
> <activity_id>
15112400

> <molregno>
1821817

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3357666

> <full_mwt>
401.92

> <full_molformula>
C20H20ClN3O2S

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cncc(Cl)c3)ccc1O2

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
15112401

> <molregno>
1821818

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3357667

> <full_mwt>
402.85

> <full_molformula>
C21H20ClFN2O3

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2

> <curated_values>
5.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 25 27  1  0
 23 28  1  0
  6 21  1  0
  2 29  1  6
M  END
> <activity_id>
15112402

> <molregno>
1821819

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3357668

> <full_mwt>
418.92

> <full_molformula>
C21H20ClFN2O2S

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2

> <curated_values>
1.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   13.2732  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4866  -23.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8910  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4866  -24.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4052  -21.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6776  -24.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4601  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8728  -22.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6995  -22.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0515  -24.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6123  -23.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426  -24.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8910  -22.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8340  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4601  -25.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4878  -20.9457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2955  -24.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7041  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8340  -25.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209  -25.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7041  -22.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123  -24.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1086  -23.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3050  -21.9981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  6
  4  1  1  0
  5  4  1  0
  6  8  1  0
  7  3  2  0
  8  2  2  0
  9  2  1  0
 10  1  1  0
 11 10  1  0
 12  9  2  0
 13 14  3  0
 14 21  1  0
 15 12  1  0
 16  4  1  0
 17  8  1  0
 18 15  2  0
 19 17  2  0
 20  7  1  0
 21 18  1  0
  5 22  1  1
 23  5  1  0
 24 15  1  0
 25 24  2  0
 26 16  1  0
 27 25  1  0
 28 26  1  0
  4 29  1  6
  7 11  1  0
  6  5  1  0
 19 12  1  0
 28 23  1  0
 27 21  2  0
M  END
> <activity_id>
15112403

> <molregno>
1821820

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3357669

> <full_mwt>
375.43

> <full_molformula>
C22H21N3O3

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   13.6776  -23.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2732  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0037  -22.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4866  -23.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8910  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4866  -24.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4052  -21.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6776  -24.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4601  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8728  -22.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6995  -22.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0515  -24.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2078  -22.3366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123  -23.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426  -24.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8910  -22.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2732  -25.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8340  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4601  -25.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4878  -20.9457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2955  -24.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7041  -23.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8340  -25.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209  -25.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7041  -22.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123  -24.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1086  -23.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3050  -21.9981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  6
  4  1  1  0
  5  4  1  0
  6  8  1  0
  7  3  2  0
  8  2  2  0
  9  2  1  0
 10  1  1  0
 11 10  1  0
 12  9  2  0
 13 14  3  0
 14 21  1  0
 15 12  1  0
 16  4  1  0
 17  8  1  0
 18 15  2  0
 19 17  2  0
 20  7  1  0
 21 18  1  0
  5 22  1  1
 23  5  1  0
 24 15  1  0
 25 24  2  0
 26 16  1  0
 27 25  1  0
 28 26  1  0
  4 29  1  6
  7 11  1  0
  6  5  1  0
 19 12  1  0
 28 23  1  0
 27 21  2  0
M  END
> <activity_id>
15112404

> <molregno>
1821820

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3357669

> <full_mwt>
375.43

> <full_molformula>
C22H21N3O3

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   13.8812  -29.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2898  -30.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0988  -30.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5074  -30.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0988  -31.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2898  -31.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8812  -30.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4768  -28.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1600  -30.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7555  -29.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9424  -29.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5380  -30.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7249  -30.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3163  -30.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7249  -31.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5380  -31.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9424  -30.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7555  -30.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9730  -30.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3775  -29.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9730  -28.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1600  -28.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9654  -28.4914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6704  -28.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2727  -28.6265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1362  -29.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5644  -30.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7544  -27.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5709  -28.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 17 18  1  0
  9 18  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  9 19  1  0
 10 22  1  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 11 25  1  6
 11 26  1  0
  9 27  1  1
 24 28  1  0
  4 14  1  0
 10 29  1  6
M  END
> <activity_id>
15112405

> <molregno>
1821821

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3357670

> <full_mwt>
391.5

> <full_molformula>
C22H21N3O2S

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   25.9335  -31.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1204  -31.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8699  -30.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5249  -30.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1840  -30.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8240  -28.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8240  -29.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2298  -29.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9307  -30.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6356  -29.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6356  -28.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9307  -28.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2298  -28.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5249  -28.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1191  -28.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4182  -28.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4182  -29.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1191  -30.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6444  -31.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7423  -30.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0414  -31.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3406  -30.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3406  -30.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0414  -29.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7423  -30.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8240  -28.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4634  -30.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  6
  4  5  1  0
  1  5  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 13 14  1  0
  6 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 15  1  0
  7 18  1  0
  4  7  1  0
  4  8  1  0
  2 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 10 23  1  0
  6 26  1  1
  7 27  1  6
M  END
> <activity_id>
15112406

> <molregno>
1821822

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3357671

> <full_mwt>
352.39

> <full_molformula>
C19H20N4O3

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   26.0581   -0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0581   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7589   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4639   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1647   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8697   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8697   -0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1647   -0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4639   -0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7589   -0.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3531   -0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6523   -0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6523   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3531   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1675   -3.1655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.3544   -3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1039   -2.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4181   -2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8784   -3.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9763   -2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2755   -3.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5746   -2.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5746   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2755   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9763   -1.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0581    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6974   -2.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
  9 10  1  0
  1 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 11  1  0
  2 14  1  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
  3 17  1  6
  3 18  1  0
 16 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
  6 23  1  0
  1 26  1  1
  2 27  1  6
M  END
> <activity_id>
15112407

> <molregno>
1821823

> <standard_relation>
=

> <pubmed_id>
25411915

> <chembl_id>
CHEMBL3357672

> <full_mwt>
368.46

> <full_molformula>
C19H20N4O2S

> <canonical_smiles>
C[C@]12CCCO[C@@H]1[C@]1(CSC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.6784   -1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -2.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -2.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -2.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -2.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -3.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5075   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9171   -1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3810   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -0.5262    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -2.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995086

> <molregno>
1823025

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3358862

> <full_mwt>
332.81

> <full_molformula>
C17H13ClO3S

> <canonical_smiles>
O=C1OC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.6784   -1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -2.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -2.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -2.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -2.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -3.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -1.3516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157   -2.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228   -2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171   -1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -0.5262    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -2.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995086

> <molregno>
1823025

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3358862

> <full_mwt>
332.81

> <full_molformula>
C17H13ClO3S

> <canonical_smiles>
O=C1OC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
3.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   17.4237   -1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4226   -2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306   -2.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8403   -2.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8375   -1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1289   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7165   -2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0088   -2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3012   -2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3002   -3.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0125   -4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7171   -3.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5436   -1.2566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2529   -1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2526   -2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9610   -2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6682   -2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6625   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9535   -1.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1264   -0.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9462   -0.4312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.5487   -2.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995088

> <molregno>
1823026

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3358863

> <full_mwt>
331.82

> <full_molformula>
C17H14ClNO2S

> <canonical_smiles>
O=C1NC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
7.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   17.4237   -1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4226   -2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306   -2.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8403   -2.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8375   -1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1289   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7165   -2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0088   -2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3012   -2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3002   -3.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0125   -4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7171   -3.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5436   -1.2566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2529   -1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2526   -2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9610   -2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6682   -2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6625   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9535   -1.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1264   -0.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9462   -0.4312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.5487   -2.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995088

> <molregno>
1823026

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3358863

> <full_mwt>
331.82

> <full_molformula>
C17H14ClNO2S

> <canonical_smiles>
O=C1NC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
7.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1984   -5.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -6.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -7.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -6.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -5.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -7.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -6.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -7.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -8.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872   -8.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -8.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -5.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -5.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   -6.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357   -7.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4428   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371   -5.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9011   -4.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208   -4.7318    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -7.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  2  7  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995089

> <molregno>
1823027

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3358864

> <full_mwt>
316.74

> <full_molformula>
C17H13ClO4

> <canonical_smiles>
O=C1OC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl

> <curated_values>
4.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1984   -5.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -6.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -7.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -6.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -5.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -7.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -6.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -7.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3183   -5.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9011   -4.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208   -4.7318    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -7.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
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 11 12  2  0
 12  7  1  0
  2  7  1  0
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 14 15  2  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995089

> <molregno>
1823027

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3358864

> <full_mwt>
316.74

> <full_molformula>
C17H13ClO4

> <canonical_smiles>
O=C1OC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl

> <curated_values>
4.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    9.5118   -6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2145   -4.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0343   -4.8267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6368   -7.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
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 12  7  1  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995090

> <molregno>
1823028

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3358865

> <full_mwt>
314.77

> <full_molformula>
C18H15ClO3

> <canonical_smiles>
O=C1CC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    9.5118   -6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2187   -7.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2170   -5.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8046   -7.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6368   -7.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
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 11 12  2  0
 12  7  1  0
  2  7  1  0
  5 13  1  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995090

> <molregno>
1823028

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3358865

> <full_mwt>
314.77

> <full_molformula>
C18H15ClO3

> <canonical_smiles>
O=C1CC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl

> <curated_values>
11.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   16.9202   -5.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9191   -6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6271   -7.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3368   -6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3340   -5.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6253   -5.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2129   -7.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5053   -6.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7977   -7.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7966   -8.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5090   -8.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2136   -8.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0401   -5.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7494   -5.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6229   -4.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4426   -4.7277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.0451   -7.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  1  1  0
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 12  7  1  0
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 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995091

> <molregno>
1823029

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3358866

> <full_mwt>
315.76

> <full_molformula>
C17H14ClNO3

> <canonical_smiles>
O=C1NC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   16.9202   -5.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9191   -6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6271   -7.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3368   -6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3340   -5.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6253   -5.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2129   -7.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5053   -6.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7977   -7.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7966   -8.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0401   -5.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4575   -7.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4500   -5.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6229   -4.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0451   -7.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  2  0
  6  1  1  0
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 12  7  1  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995091

> <molregno>
1823029

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3358866

> <full_mwt>
315.76

> <full_molformula>
C17H14ClNO3

> <canonical_smiles>
O=C1NC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl

> <curated_values>
11.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.6359  -12.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3410  -12.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286  -13.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209  -13.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134  -13.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123  -14.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7608  -13.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
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 10 11  1  0
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 12  7  1  0
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 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995092

> <molregno>
1823030

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3358867

> <full_mwt>
315.76

> <full_molformula>
C17H14ClNO3

> <canonical_smiles>
O=C1OC(c2ccccc2)CC(O)=C1Nc1ccccc1Cl

> <curated_values>
8.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.6359  -12.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347  -13.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428  -13.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7608  -13.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 17 18  1  0
 18 19  2  0
 19 14  1  0
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 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995092

> <molregno>
1823030

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3358867

> <full_mwt>
315.76

> <full_molformula>
C17H14ClNO3

> <canonical_smiles>
O=C1OC(c2ccccc2)CC(O)=C1Nc1ccccc1Cl

> <curated_values>
8.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
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   10.6149  -10.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4346  -10.1756    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0371  -12.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
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 11 12  2  0
 12  7  1  0
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 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995093

> <molregno>
1823031

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3358868

> <full_mwt>
313.78

> <full_molformula>
C18H16ClNO2

> <canonical_smiles>
O=C1CC(c2ccccc2)CC(O)=C1Nc1ccccc1Cl

> <curated_values>
4.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    9.9122  -11.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995093

> <molregno>
1823031

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3358868

> <full_mwt>
313.78

> <full_molformula>
C18H16ClNO2

> <canonical_smiles>
O=C1CC(c2ccccc2)CC(O)=C1Nc1ccccc1Cl

> <curated_values>
4.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   14.3531  -14.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995094

> <molregno>
1823032

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3358869

> <full_mwt>
314.77

> <full_molformula>
C17H15ClN2O2

> <canonical_smiles>
O=C1NC(c2ccccc2)CC(O)=C1Nc1ccccc1Cl

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   14.3531  -14.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
 18 19  2  0
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  6 20  1  0
 19 21  1  0
  4 22  2  0
M  END
> <activity_id>
14995094

> <molregno>
1823032

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3358869

> <full_mwt>
314.77

> <full_molformula>
C17H15ClN2O2

> <canonical_smiles>
O=C1NC(c2ccccc2)CC(O)=C1Nc1ccccc1Cl

> <curated_values>
19.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 15 17  1  0
  6 18  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <activity_id>
14995110

> <molregno>
1823609

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3359440

> <full_mwt>
434.94

> <full_molformula>
C25H19ClO3S

> <canonical_smiles>
O=C1OC2(CCc3c(-c4ccccc4)cccc32)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
1.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.7738   -3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2009   -6.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430   -5.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0
 19  2  1  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  1  0
 15 17  1  0
  6 18  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <activity_id>
14995110

> <molregno>
1823609

> <standard_relation>
=

> <pubmed_id>
25467161

> <chembl_id>
CHEMBL3359440

> <full_mwt>
434.94

> <full_molformula>
C25H19ClO3S

> <canonical_smiles>
O=C1OC2(CCc3c(-c4ccccc4)cccc32)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
1.6

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   17.9699   -2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6316   -2.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3793   -1.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3088   -2.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8430   -3.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8419   -4.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5481   -2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0817   -0.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1373   -2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1384   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4314   -1.5595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4332   -3.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8053   -2.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5145   -3.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2207   -2.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9299   -3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2178   -1.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9226   -2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 17 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
15102636

> <molregno>
1823919

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359747

> <full_mwt>
417.47

> <full_molformula>
C23H23N5O3

> <canonical_smiles>
CC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   29.2579   -2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9195   -2.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6673   -1.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8497   -1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5967   -2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1310   -3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1298   -3.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8379   -4.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8361   -2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5447   -3.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5435   -3.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2536   -4.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9706   -3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9694   -3.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6787   -4.3949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   30.6772   -2.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3696   -0.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4253   -2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4264   -1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7194   -1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7212   -3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0933   -2.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8024   -3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.5057   -1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2106   -2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 17 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
15102635

> <molregno>
1823920

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359748

> <full_mwt>
416.48

> <full_molformula>
C24H24N4O3

> <canonical_smiles>
CC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    5.2993   -6.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610   -6.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -5.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911   -5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382   -6.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -7.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -8.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793   -8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775   -6.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2951   -8.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2593   -7.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2520   -6.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -5.7366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 17 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 21 32  1  0
M  END
> <activity_id>
15102634

> <molregno>
1823921

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359749

> <full_mwt>
434.47

> <full_molformula>
C24H23FN4O3

> <canonical_smiles>
CC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   17.2416   -6.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9092   -6.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6547   -5.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8297   -5.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5744   -6.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0954   -7.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0942   -8.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8087   -8.5819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2392   -6.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
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  4  5  2  0
  5  1  1  0
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  8 11  2  0
 10  9  2  0
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 18 13  1  0
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 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
15102633

> <molregno>
1823922

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359750

> <full_mwt>
417.47

> <full_molformula>
C23H23N5O3

> <canonical_smiles>
CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)cnc1O2

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  1
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  3  4  1  0
  4  5  2  0
  5  1  1  0
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 10  9  2  0
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 10  1  1  0
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 13  1  1  0
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 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 17 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 21 32  1  0
 31 33  1  0
M  END
> <activity_id>
15102632

> <molregno>
1823923

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359751

> <full_mwt>
450.47

> <full_molformula>
C24H23FN4O4

> <canonical_smiles>
COC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 10  9  2  0
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 10  1  1  0
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 13  1  1  0
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 17 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <activity_id>
15102631

> <molregno>
1823924

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359752

> <full_mwt>
430.44

> <full_molformula>
C24H19FN4O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3=CCOCC3)cc12

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
   13.6281  -11.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2897  -11.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9149  -12.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
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 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
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 23 24  1  0
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 25 20  1  0
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 17 27  1  0
 27 28  1  0
 27 32  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <activity_id>
15102630

> <molregno>
1823925

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359753

> <full_mwt>
430.44

> <full_molformula>
C24H19FN4O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3=CCCOC3)cc12

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
   23.1620  -11.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1
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  3  4  1  0
  4  5  2  0
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  6  7  2  0
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 10  9  2  0
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 10  1  1  0
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 18 13  1  0
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 27 28  1  0
 27 32  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <activity_id>
15102629

> <molregno>
1823926

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359754

> <full_mwt>
432.46

> <full_molformula>
C24H21FN4O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3CCOCC3)cc12

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  0
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 12  9  1  0
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 13  4  1  0
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 16  4  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  7 22  1  0
 23 24  2  0
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 27 28  2  0
 28 23  1  0
  9 23  1  0
 24 29  1  0
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 30 31  1  0
 30 34  2  0
 31 32  1  0
 32 33  1  0
 33  2  1  0
  2 34  1  0
M  END
> <activity_id>
15102628

> <molregno>
1823927

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359755

> <full_mwt>
458.49

> <full_molformula>
C26H23FN4O3

> <canonical_smiles>
CC1(C)C=C(c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)CCO1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 10  9  2  0
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 10  1  1  0
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 13  1  1  0
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 27 32  1  0
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 31 32  1  0
M  END
> <activity_id>
15102627

> <molregno>
1823928

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359756

> <full_mwt>
433.44

> <full_molformula>
C23H20FN5O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(N3CCOCC3)cc12

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
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 10  9  2  0
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 10  1  1  0
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 13  1  1  0
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M  END
> <activity_id>
15102626

> <molregno>
1823929

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359757

> <full_mwt>
438.46

> <full_molformula>
C26H19FN4O2

> <canonical_smiles>
Cc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cc1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
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   28.0935  -15.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
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  6  7  2  0
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 10  9  2  0
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 13  1  1  0
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 25 20  1  0
  6 20  1  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  3  0
M  END
> <activity_id>
15102625

> <molregno>
1823930

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359758

> <full_mwt>
449.45

> <full_molformula>
C26H16FN5O2

> <canonical_smiles>
N#Cc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cc1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
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  4  5  2  0
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 10  9  2  0
  9  6  1  0
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 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
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 14 15  1  0
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  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 21 26  1  0
 17 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 29 33  1  0
M  END
> <activity_id>
15102624

> <molregno>
1823931

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359759

> <full_mwt>
443.41

> <full_molformula>
C24H15F2N5O2

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(-c3ccnc(F)c3)cc12

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 10  9  2  0
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 10  1  1  0
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 13  1  1  0
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 17 18  2  0
 18 13  1  0
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 17 26  1  0
 26 27  3  0
 27 28  1  0
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 28 30  1  0
 28 31  1  0
 21 32  1  0
M  END
> <activity_id>
15102623

> <molregno>
1823932

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359760

> <full_mwt>
428.47

> <full_molformula>
C25H21FN4O2

> <canonical_smiles>
CC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <curated_values>
9.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 10  9  2  0
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 10  1  1  0
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 13  1  1  0
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 31 33  1  0
M  END
> <activity_id>
15102693

> <molregno>
1823933

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359761

> <full_mwt>
444.47

> <full_molformula>
C25H21FN4O3

> <canonical_smiles>
COC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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   35.4611  -20.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3850  -20.8299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 17 26  1  0
 26 27  3  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 21 32  1  0
M  END
> <activity_id>
15102694

> <molregno>
1823934

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359762

> <full_mwt>
430.44

> <full_molformula>
C24H19FN4O3

> <canonical_smiles>
CC(C)(O)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
    9.8888  -26.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4666  -26.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8847  -25.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069  -26.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419  -27.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5150  -27.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5184  -26.3645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 15  2  0
 14 13  2  0
 13 10  1  0
 14 15  1  0
 14  5  1  0
 15 16  1  0
 16 18  1  0
 17  5  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  8 23  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 10 24  1  0
 21 30  1  0
 30 31  3  0
 31  1  1  0
  1 32  1  0
 25 33  1  0
M  END
> <activity_id>
15102695

> <molregno>
1823935

> <standard_relation>
=

> <pubmed_id>
25363711

> <chembl_id>
CHEMBL3359763

> <full_mwt>
442.45

> <full_molformula>
C25H19FN4O3

> <canonical_smiles>
CC1(C#Cc2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -3.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  6
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  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
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 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
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 22 23  2  0
 23 24  1  0
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 25 20  1  0
  6 20  1  0
 21 26  1  0
 27 28  2  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 27  1  0
M  END
> <activity_id>
15146115

> <molregno>
1827851

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394039

> <full_mwt>
430.44

> <full_molformula>
C24H19FN4O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCOCC3)cc12

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
    5.5530   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049   -3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  4  1  0
  9 10  2  0
 10 11  1  0
 11 14  2  0
 13 12  2  0
 12  9  1  0
 13 14  1  0
 13  4  1  0
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 16  4  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
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 23 24  2  0
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 28 23  1  0
  9 23  1  0
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 30 31  2  0
 30 34  1  0
 31  2  1  0
  2 32  1  0
 32 33  1  0
 33 34  1  0
 20 30  1  0
M  END
> <activity_id>
15146116

> <molregno>
1827852

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394040

> <full_mwt>
458.49

> <full_molformula>
C26H23FN4O3

> <canonical_smiles>
CC1(C)C=C(c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)CCO1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 10  9  2  0
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 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 21 26  1  0
 27 28  2  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 27  1  0
M  END
> <activity_id>
15146117

> <molregno>
1827853

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394041

> <full_mwt>
430.44

> <full_molformula>
C24H19FN4O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCCOC3)cc12

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7700   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3010   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8992   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 21 26  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 27  1  0
M  END
> <activity_id>
15146118

> <molregno>
1827854

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394042

> <full_mwt>
432.46

> <full_molformula>
C24H21FN4O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3CCOCC3)cc12

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -3.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6600   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4767   -4.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049   -3.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9024   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8992   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664   -3.1004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049   -3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9024   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992   -0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 21 26  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 27  1  0
M  END
> <activity_id>
15146119

> <molregno>
1827855

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394043

> <full_mwt>
432.46

> <full_molformula>
C24H21FN4O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3CCCOC3)cc12

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -3.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2664   -3.1004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5986   -0.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6
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  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
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  8 11  2  0
 10  9  2  0
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 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 21 26  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 17  1  1
M  END
> <activity_id>
15146120

> <molregno>
1827856

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394044

> <full_mwt>
432.46

> <full_molformula>
C24H21FN4O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc([C@@H]3CCCCO3)cc12

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -3.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 21 26  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 17  1  6
M  END
> <activity_id>
15146121

> <molregno>
1827857

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394045

> <full_mwt>
432.46

> <full_molformula>
C24H21FN4O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc([C@H]3CCCCO3)cc12

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -3.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -4.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049   -3.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9024   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8992   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664   -3.1004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -0.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049   -3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9024   -2.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 21 26  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 27  1  0
M  END
> <activity_id>
15146122

> <molregno>
1827858

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394046

> <full_mwt>
433.44

> <full_molformula>
C23H20FN5O3

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCOCC3)cc12

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
    5.5530   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049   -3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592   -3.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -3.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3043   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049   -3.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8992   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2664   -3.1004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -0.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9024   -2.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  9 10  2  0
 10 11  1  0
 11 14  2  0
 13 12  2  0
 12  9  1  0
 13 14  1  0
 13  4  1  0
 14 15  1  0
 15 17  1  0
 16  4  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  7 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  9 23  1  0
 24 29  1  0
 30 31  1  0
 30 34  1  0
 31  2  1  0
  2 32  1  0
 32 33  1  0
 33 34  1  0
 20 30  1  0
M  END
> <activity_id>
15146123

> <molregno>
1827859

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394047

> <full_mwt>
461.5

> <full_molformula>
C25H24FN5O3

> <canonical_smiles>
CC1(C)CN(c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)CCO1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
    7.8766   -3.6925    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9024   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9259   -1.8664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7700   -3.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3043   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  3  2  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  9 10  2  0
 10 11  1  0
 11 14  2  0
 13 12  2  0
 12  9  1  0
 13 14  1  0
 13  4  1  0
 14 15  1  0
 15 17  1  0
 16  4  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  7 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  9 23  1  0
 24 29  1  0
 30 31  1  0
 30 34  1  0
 31 32  1  0
 32  2  1  0
  2 33  1  0
 33 34  1  0
 20 30  1  0
M  END
> <activity_id>
15146124

> <molregno>
1827860

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394048

> <full_mwt>
467.45

> <full_molformula>
C24H20F3N5O2

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCC(F)(F)CC3)cc12

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
    8.3499   -2.4669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6572   -1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1267   -0.3827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7700   -3.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2400   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0000    1.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -4.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  3  2  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
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  9 10  2  0
 10 11  1  0
 11 14  2  0
 13 12  2  0
 12  9  1  0
 13 14  1  0
 13  4  1  0
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 15 17  1  0
 16  4  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  7 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  9 23  1  0
 24 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  1  0
 32  2  1  0
  2 33  1  0
 33 30  1  0
M  END
> <activity_id>
15146125

> <molregno>
1827861

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394049

> <full_mwt>
453.42

> <full_molformula>
C23H18F3N5O2

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCC(F)(F)C3)cc12

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    7.6572   -1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -3.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -4.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049   -3.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9024   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8992   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664   -3.1004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -0.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -2.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098   -2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512   -0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8503   -1.3591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 11  2  1  0
 12 13  1  0
 13 15  1  0
 14  2  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  5 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  7 21  1  0
 22 27  1  0
 18 28  1  0
 28 29  1  0
 29 30  1  0
 30  1  1  0
  1 31  1  0
 31 28  1  0
  1 32  1  1
M  END
> <activity_id>
15146126

> <molregno>
1827862

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394050

> <full_mwt>
435.43

> <full_molformula>
C23H19F2N5O2

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CC[C@H](F)C3)cc12

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    7.6572   -1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -3.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -4.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049   -3.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9024   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8992   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664   -3.1004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -0.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -2.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098   -2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512   -0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8503   -1.3591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 11  2  1  0
 12 13  1  0
 13 15  1  0
 14  2  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  5 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  7 21  1  0
 22 27  1  0
 18 28  1  0
 28 29  1  0
 29 30  1  0
 30  1  1  0
  1 31  1  0
 31 28  1  0
  1 32  1  6
M  END
> <activity_id>
15146127

> <molregno>
1827863

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394051

> <full_mwt>
435.43

> <full_molformula>
C23H19F2N5O2

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CC[C@@H](F)C3)cc12

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -3.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -4.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049   -3.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9024   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8992   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664   -3.1004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049   -3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9024   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 21 26  1  0
 17 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
15146128

> <molregno>
1827864

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394052

> <full_mwt>
424.44

> <full_molformula>
C25H17FN4O2

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccccc3)cc12

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -3.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0000    1.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -4.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6049   -3.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9024   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8992   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664   -3.1004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -2.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049   -3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9024   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 21 26  1  0
 17 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
15146129

> <molregno>
1827865

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394053

> <full_mwt>
425.42

> <full_molformula>
C24H16FN5O2

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccccn3)cc12

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -3.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6600    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6600    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9024   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2664   -3.1004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049   -3.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9024   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 21 26  1  0
 17 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
15146130

> <molregno>
1827866

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394054

> <full_mwt>
425.42

> <full_molformula>
C24H16FN5O2

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3cccnc3)cc12

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
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   -1.2400   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8992   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
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 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 21 26  1  0
 17 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
15146131

> <molregno>
1827867

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394055

> <full_mwt>
425.42

> <full_molformula>
C24H16FN5O2

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccncc3)cc12

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7700   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3010   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0
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 10  1  1  0
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 13  1  1  0
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 16 17  1  0
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 22 23  2  0
 23 24  1  0
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 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 29 33  1  0
M  END
> <activity_id>
15146132

> <molregno>
1827868

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394056

> <full_mwt>
439.45

> <full_molformula>
C25H18FN5O2

> <canonical_smiles>
Cc1cc(-c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)ccn1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
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  8 11  2  0
 10  9  2  0
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 10 11  1  0
 10  1  1  0
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 13  1  1  0
 13 14  2  0
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 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
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 29 33  1  0
M  END
> <activity_id>
15146133

> <molregno>
1827869

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394057

> <full_mwt>
443.41

> <full_molformula>
C24H15F2N5O2

> <canonical_smiles>
NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccnc(F)c3)cc12

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
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   -7.8992   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664   -3.1004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049   -3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9024   -2.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 10  1  1  0
 11 12  1  0
 12 14  1  0
 13  1  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4 19  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  6 20  1  0
 21 26  1  0
 27 28  2  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 27  1  0
M  END
> <activity_id>
15146134

> <molregno>
1827870

> <standard_relation>
=

> <pubmed_id>
25613679

> <chembl_id>
CHEMBL3394058

> <full_mwt>
429.45

> <full_molformula>
C25H20FN3O3

> <canonical_smiles>
NC1=N[C@]2(CO1)c1cc(C3=CCOCC3)ccc1Oc1ccc(-c3cccnc3F)cc12

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    8.6146   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   -6.4184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   -6.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6561   -7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1560   -7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8965   -6.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6371   -5.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037   -7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 12 19  2  0
 12 20  2  0
 10 21  1  0
 21 24  1  0
 23 22  1  0
 22 10  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <activity_id>
15146461

> <molregno>
1828532

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394713

> <full_mwt>
401.44

> <full_molformula>
C19H19N3O5S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2ccncc2o1

> <curated_values>
15.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5958   -6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   -6.4184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9874   -5.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6566   -7.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4176   -9.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788  -10.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788  -10.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178   -9.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1566   -7.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 23  1  0
 23  1  2  0
 16 21  1  0
  6 16  2  0
  9  7  2  0
  1  2  1  0
  9 18  1  0
  9 13  2  0
 15 20  1  0
 12  4  2  0
 17 14  2  0
  6 22  1  0
  5  8  2  0
 15  9  1  0
 11 12  1  0
 20  3  2  0
 10  5  1  0
 22 19  1  0
 21 15  2  0
  2 10  2  0
  2 11  1  0
 17 12  1  0
 19 17  1  0
  4 10  1  0
  3  6  1  0
 18 24  1  0
 18 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <activity_id>
15146462

> <molregno>
1828533

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394714

> <full_mwt>
400.46

> <full_molformula>
C19H20N4O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2cnccc2[nH]1

> <curated_values>
1.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352   -5.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   -6.4184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   -6.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138    1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1560   -7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8965   -6.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1371   -5.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6371   -5.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  1  0
 16 19  1  0
 18 17  1  0
 17 10  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 13 24  1  0
 13 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <activity_id>
15146463

> <molregno>
1828534

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394715

> <full_mwt>
417.51

> <full_molformula>
C19H19N3O4S2

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2ccncc2s1

> <curated_values>
13.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352   -5.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3958   -6.4184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1560   -7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8965   -6.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1371   -5.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6371   -5.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037   -7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 12 19  2  0
 12 20  2  0
 10 21  1  0
 21 24  1  0
 23 22  1  0
 22 10  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <activity_id>
15146464

> <molregno>
1828535

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394716

> <full_mwt>
400.46

> <full_molformula>
C20H20N2O5S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)C2CCOCC2)cc1)c1cc2ccncc2o1

> <curated_values>
12.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5958   -6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   -6.4184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9874   -5.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6566   -7.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352   -5.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4176   -9.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788  -10.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788  -10.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178   -9.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1566   -7.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 23  1  0
 23  1  2  0
 16 21  1  0
  6 16  2  0
  9  7  2  0
  1  2  1  0
  9 18  1  0
  9 13  2  0
 15 20  1  0
 12  4  2  0
 17 14  2  0
  6 22  1  0
  5  8  2  0
 15  9  1  0
 11 12  1  0
 20  3  2  0
 10  5  1  0
 22 19  1  0
 21 15  2  0
  2 10  2  0
  2 11  1  0
 17 12  1  0
 19 17  1  0
  4 10  1  0
  3  6  1  0
 18 24  1  0
 18 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END
> <activity_id>
15146465

> <molregno>
1828536

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394717

> <full_mwt>
399.47

> <full_molformula>
C20H21N3O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)C2CCOCC2)cc1)c1cc2cnccc2[nH]1

> <curated_values>
0.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8966   -6.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037   -7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959   -6.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1560   -7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8965   -6.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1371   -5.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6371   -5.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3973   -6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9882   -5.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0067   -7.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 10 16  1  0
 16 19  1  0
 18 17  1  0
 17 10  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 13 24  1  0
 13 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <activity_id>
15146466

> <molregno>
1828537

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394718

> <full_mwt>
441.55

> <full_molformula>
C23H27N3O4S

> <canonical_smiles>
CC(C)N1CCC(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1

> <curated_values>
8.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352   -5.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   -6.4184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   -6.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037   -7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6561   -7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1560   -7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8965   -6.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1371   -5.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6371   -5.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3363   -5.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5270   -4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
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 12 15  2  0
 10 16  1  0
 16 19  1  0
 18 17  1  0
 17 10  2  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 13 24  1  0
 13 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
M  END
> <activity_id>
15146467

> <molregno>
1828538

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394719

> <full_mwt>
455.58

> <full_molformula>
C24H29N3O4S

> <canonical_smiles>
CC(C)CN1CCC(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1

> <curated_values>
22.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318    7.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.6079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315    7.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4779    7.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9777    7.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0166    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7481    6.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    5.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7478    6.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5182    5.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552    2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2483    6.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2425    7.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3178    6.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2720    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 21  2  0
 24  6  2  0
  3  2  2  0
 11  1  2  0
  3  7  2  0
 25 28  1  0
  4  1  1  0
 20 23  1  0
  8 12  1  0
 18  9  1  0
 19 18  2  0
 14 26  1  0
 13 15  2  0
  1 22  1  0
 22 18  1  0
 23  4  1  0
  6 19  1  0
 27 20  1  0
 27 29  2  0
 17 26  1  0
  9  5  2  0
  5 24  1  0
  4 10  2  0
 29 16  1  0
 21 13  1  0
 25 17  1  0
 14  8  1  0
 19 11  1  0
 12 25  1  0
 21  3  1  0
 15 27  1  0
  3 14  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
M  END
> <activity_id>
15146468

> <molregno>
1828539

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394720

> <full_mwt>
455.54

> <full_molformula>
C23H25N3O5S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)C2CCN(C3COC3)CC2)cc1)c1cc2ccncc2o1

> <curated_values>
2.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    9.2475    6.6079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315    7.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9777    7.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0552    2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2483    6.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5551    2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9803    8.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4802    8.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2482    6.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5163    5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0164    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 21  2  0
 24  6  2  0
  3  2  2  0
 11  1  2  0
  3  7  2  0
 25 28  1  0
  4  1  1  0
 20 23  1  0
  8 12  1  0
 18  9  1  0
 19 18  2  0
 14 26  1  0
 13 15  2  0
  1 22  1  0
 22 18  1  0
 23  4  1  0
  6 19  1  0
 27 20  1  0
 27 29  2  0
 17 26  1  0
  9  5  2  0
  5 24  1  0
  4 10  2  0
 29 16  1  0
 21 13  1  0
 25 17  1  0
 14  8  1  0
 19 11  1  0
 12 25  1  0
 21  3  1  0
 15 27  1  0
  3 14  1  0
 28 30  1  0
 28 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <activity_id>
15146469

> <molregno>
1828540

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394721

> <full_mwt>
483.59

> <full_molformula>
C25H29N3O5S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2ccncc2o1

> <curated_values>
2.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4176   -9.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788  -10.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1566   -7.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4396  -11.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1986  -12.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576  -14.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577  -14.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986  -12.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396  -11.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 23  1  0
 23  1  2  0
 16 21  1  0
  6 16  2  0
  9  7  2  0
  1  2  1  0
  9 18  1  0
  9 13  2  0
 15 20  1  0
 12  4  2  0
 17 14  2  0
  6 22  1  0
  5  8  2  0
 15  9  1  0
 11 12  1  0
 20  3  2  0
 10  5  1  0
 22 19  1  0
 21 15  2  0
  2 10  2  0
  2 11  1  0
 17 12  1  0
 19 17  1  0
  4 10  1  0
  3  6  1  0
 18 24  1  0
 18 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <activity_id>
15146470

> <molregno>
1828541

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394722

> <full_mwt>
482.61

> <full_molformula>
C25H30N4O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2cnccc2[nH]1

> <curated_values>
0.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    8.6146   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3932   -6.4200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4069   -9.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6627  -10.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627  -10.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069   -9.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512   -7.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0182  -12.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5931   -6.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 10 19  1  0
 19 22  1  0
 21 20  1  0
 20 10  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 16 27  1  0
 27 28  1  0
 27 29  1  0
 12 30  1  0
M  CHG  2  12   1  30  -1
M  END
> <activity_id>
15146472

> <molregno>
1828542

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394723

> <full_mwt>
425.55

> <full_molformula>
C23H27N3O3S

> <canonical_smiles>
CC(C)N1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1

> <curated_values>
1.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3932   -6.4200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  1  1  0
  1  7  1  0
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 26 21  1  0
 16 27  1  0
 27 28  1  0
 12 29  1  0
 28 30  1  0
 28 31  1  0
M  CHG  2  12   1  29  -1
M  END
> <activity_id>
15146475

> <molregno>
1828543

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394724

> <full_mwt>
439.58

> <full_molformula>
C24H29N3O3S

> <canonical_smiles>
CC(C)CN1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1

> <curated_values>
10.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 16 27  1  0
 12 28  1  0
 27 29  1  0
 27 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  CHG  2  12   1  28  -1
M  END
> <activity_id>
15146477

> <molregno>
1828544

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394725

> <full_mwt>
467.59

> <full_molformula>
C25H29N3O4S

> <canonical_smiles>
O=C(NCc1ccc([S+]([O-])C2CCN(C3CCOCC3)CC2)cc1)c1cc2ccncc2o1

> <curated_values>
0.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    8.6146   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352   -5.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   -6.4184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037   -7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959   -6.4277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   -6.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6561   -7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1560   -7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8965   -6.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1371   -5.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6371   -5.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  2  0
 12 14  2  0
 10 15  1  0
 15 18  1  0
 17 16  1  0
 16 10  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <activity_id>
15146479

> <molregno>
1828545

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394726

> <full_mwt>
391.45

> <full_molformula>
C21H17N3O3S

> <canonical_smiles>
N=S(=O)(c1ccccc1)c1ccc(CNC(=O)c2cc3ccncc3o2)cc1

> <curated_values>
16.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352   -5.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   -6.4184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037   -7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959   -6.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   -6.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7652   -7.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1883   -7.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1774   -5.6409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7475   -5.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4086   -8.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5006   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2940   -9.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  2  0
 12 14  2  0
 10 15  1  0
 15 18  1  0
 17 16  1  0
 16 10  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
M  END
> <activity_id>
15146482

> <molregno>
1828548

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394729

> <full_mwt>
424.48

> <full_molformula>
C21H20N4O4S

> <canonical_smiles>
CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)cn1

> <curated_values>
14.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.1146   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3749   -3.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352   -5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352   -5.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   -6.4184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037   -7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959   -6.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   -6.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7652   -7.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1883   -7.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1774   -5.6409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7475   -5.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4086   -8.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743   -7.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7517   -8.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  4 12  1  0
 12 13  2  0
 12 14  2  0
 10 15  1  0
 15 18  1  0
 17 16  1  0
 16 10  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <activity_id>
15146483

> <molregno>
1828549

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394730

> <full_mwt>
424.48

> <full_molformula>
C21H20N4O4S

> <canonical_smiles>
CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)cn1

> <curated_values>
19.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.7497   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -5.7210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -7.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5382   -9.6227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837  -10.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837  -10.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -9.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0674  -11.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738  -13.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815  -14.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632  -16.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632  -16.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7738  -13.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 20  2  0
M  END
> <activity_id>
15146484

> <molregno>
1828550

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394731

> <full_mwt>
394.41

> <full_molformula>
C19H14N4O4S

> <canonical_smiles>
O=C(NCc1ncc(S(=O)(=O)c2ccccc2)cn1)c1cc2ccncc2o1

> <curated_values>
15.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.7497   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -5.7210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -7.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -8.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -9.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837  -10.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837  -10.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -9.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -8.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712  -12.2111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712  -12.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2738  -13.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 20  2  0
M  END
> <activity_id>
15146485

> <molregno>
1828551

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394732

> <full_mwt>
393.42

> <full_molformula>
C20H15N3O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cn1)c1cc2ccncc2o1

> <curated_values>
15.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.6157  -15.8696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193  -14.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232  -13.7914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193  -14.8327    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185  -14.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631  -16.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632  -16.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815  -14.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738  -13.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4712  -12.2111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2837  -10.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837  -10.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -9.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5451   -7.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -5.7210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -8.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -9.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 22  2  0
 17 31  1  0
 31 32  2  0
 32 14  1  0
M  END
> <activity_id>
15146486

> <molregno>
1828552

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394733

> <full_mwt>
461.42

> <full_molformula>
C21H14F3N3O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cn1)c1cc2ccncc2o1

> <curated_values>
19.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.7185  -14.8271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185  -14.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631  -16.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632  -16.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411  -17.1487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815  -14.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738  -13.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738  -13.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712  -12.2111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712  -12.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753  -13.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837  -10.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837  -10.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -9.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -8.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -7.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -5.7210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -8.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -9.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 20  2  0
 15 29  1  0
 29 30  2  0
 30 12  1  0
M  END
> <activity_id>
15146487

> <molregno>
1828553

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394734

> <full_mwt>
429.4

> <full_molformula>
C20H13F2N3O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1

> <curated_values>
23.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.7185  -14.8271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185  -14.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631  -16.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632  -16.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411  -17.1487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815  -14.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738  -13.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738  -13.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712  -12.2111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712  -12.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753  -13.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837  -10.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837  -10.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -9.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -8.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -7.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -5.7210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -8.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -9.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
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  8  2  1  0
  7  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 20  2  0
 15 29  1  0
 29 30  2  0
 30 12  1  0
M  END
> <activity_id>
16792221

> <molregno>
1828553

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3394734

> <full_mwt>
429.4

> <full_molformula>
C20H13F2N3O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.7185  -14.8271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185  -14.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631  -16.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632  -16.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411  -17.1487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815  -14.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738  -13.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738  -13.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712  -12.2111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712  -12.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2837  -10.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837  -10.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -9.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -8.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -7.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7497   -4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
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  8  2  1  0
  7  9  1  0
  9 10  2  0
  9 11  2  0
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 13 14  1  0
 14 15  2  0
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 16 17  1  0
 17 18  1  0
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 18 20  1  0
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 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 20  2  0
 15 29  1  0
 29 30  2  0
 30 12  1  0
M  END
> <activity_id>
16792221

> <molregno>
1828553

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3394734

> <full_mwt>
429.4

> <full_molformula>
C20H13F2N3O4S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1

> <curated_values>
23.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    2.4133   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2927   -8.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -9.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  7  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 20  1  0
 15 29  1  0
 29 30  2  0
 30 12  1  0
M  END
> <activity_id>
15146488

> <molregno>
1828554

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394735

> <full_mwt>
428.42

> <full_molformula>
C20H14F2N4O3S

> <canonical_smiles>
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1cc2cnccc2[nH]1

> <curated_values>
8.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   12.5549   -8.6979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283   -8.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0209   -9.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
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 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 19  2  0
 14 28  1  0
 28 29  2  0
 29 11  1  0
M  CHG  2   9   1  10  -1
M  END
> <activity_id>
15146489

> <molregno>
1828555

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394736

> <full_mwt>
413.41

> <full_molformula>
C20H13F2N3O3S

> <canonical_smiles>
O=C(NCc1ccc([S+]([O-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1

> <curated_values>
18.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   12.5549   -8.6979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0209   -9.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
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 13 14  2  0
 14 15  1  0
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 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 19  2  0
 14 28  1  0
 28 29  2  0
 29 11  1  0
M  CHG  2   9   1  10  -1
M  END
> <activity_id>
15146490

> <molregno>
1828555

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394736

> <full_mwt>
413.41

> <full_molformula>
C20H13F2N3O3S

> <canonical_smiles>
O=C(NCc1ccc([S+]([O-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1

> <curated_values>
21.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -0.4618   -9.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
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 14 28  1  0
 28 29  2  0
 29 11  1  0
M  END
> <activity_id>
15146492

> <molregno>
1828556

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394737

> <full_mwt>
408.44

> <full_molformula>
C20H16N4O4S

> <canonical_smiles>
Cc1ccc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1

> <curated_values>
14.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    0.2927   -8.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -9.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
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 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 20  2  0
 15 29  1  0
 29 30  2  0
 30 12  1  0
M  END
> <activity_id>
15146493

> <molregno>
1828557

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394738

> <full_mwt>
425.47

> <full_molformula>
C20H19N5O4S

> <canonical_smiles>
CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1

> <curated_values>
16.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    0.2927   -8.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -9.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 20  1  0
 15 29  1  0
 29 30  2  0
 30 12  1  0
M  END
> <activity_id>
15146494

> <molregno>
1828558

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394739

> <full_mwt>
424.49

> <full_molformula>
C20H20N6O3S

> <canonical_smiles>
CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4cnccc4[nH]3)nc2)cn1

> <curated_values>
2.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.6821  -19.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100  -18.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4133   -1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -8.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -9.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  6  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 20  2  0
 15 29  1  0
 29 30  2  0
 30 12  1  0
M  END
> <activity_id>
15146496

> <molregno>
1828560

> <standard_relation>
=

> <pubmed_id>
25556090

> <chembl_id>
CHEMBL3394741

> <full_mwt>
425.47

> <full_molformula>
C20H19N5O4S

> <canonical_smiles>
CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1

> <curated_values>
8.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  1  0  0  0  0  0999 V2000
    3.6472   -3.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -2.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4742   -3.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790   -3.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8967    0.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4920    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1862    2.7091    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
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  6  7  1  0
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  8  9  1  0
  9  4  1  0
  9 10  2  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 15 23  2  0
 23 11  1  0
  3 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 24  1  0
M  END
> <activity_id>
15202831

> <molregno>
1836355

> <standard_relation>
=

> <pubmed_id>
25603482

> <chembl_id>
CHEMBL3409586

> <full_mwt>
426.9

> <full_molformula>
C22H23ClN4O3

> <canonical_smiles>
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cccc(Cl)c1

> <curated_values>
8.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  1  0  0  0  0  0999 V2000
    3.6472   -3.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -2.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4742   -3.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8967    0.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1862    2.7091    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
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  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  9 10  2  0
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 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 15 23  2  0
 23 11  1  0
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 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 24  1  0
M  END
> <activity_id>
15202831

> <molregno>
1836355

> <standard_relation>
=

> <pubmed_id>
25603482

> <chembl_id>
CHEMBL3409586

> <full_mwt>
426.9

> <full_molformula>
C22H23ClN4O3

> <canonical_smiles>
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cccc(Cl)c1

> <curated_values>
8.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 14  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 22 29  1  0
 25 30  1  0
M  END
> <activity_id>
15202823

> <molregno>
1836356

> <standard_relation>
=

> <pubmed_id>
25603482

> <chembl_id>
CHEMBL3409587

> <full_mwt>
410.45

> <full_molformula>
C22H23FN4O3

> <canonical_smiles>
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cccc(F)c1

> <curated_values>
5.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0
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 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 14 19  2  0
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 17 18  1  0
 18 19  1  0
  6 14  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  6
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 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 22 29  1  0
 25 30  1  0
M  END
> <activity_id>
15202823

> <molregno>
1836356

> <standard_relation>
=

> <pubmed_id>
25603482

> <chembl_id>
CHEMBL3409587

> <full_mwt>
410.45

> <full_molformula>
C22H23FN4O3

> <canonical_smiles>
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cccc(F)c1

> <curated_values>
5.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 34  0  0  1  0  0  0  0  0999 V2000
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 13 14  2  0
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 17 18  1  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 15 23  2  0
 23 11  1  0
  3 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
M  END
> <activity_id>
15202815

> <molregno>
1836357

> <standard_relation>
=

> <pubmed_id>
25603482

> <chembl_id>
CHEMBL3409588

> <full_mwt>
444.89

> <full_molformula>
C22H22ClFN4O3

> <canonical_smiles>
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1

> <curated_values>
11.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  1  0  0  0  0  0999 V2000
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  8  9  1  0
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 11 12  2  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
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 23 11  1  0
  3 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
M  END
> <activity_id>
15202815

> <molregno>
1836357

> <standard_relation>
=

> <pubmed_id>
25603482

> <chembl_id>
CHEMBL3409588

> <full_mwt>
444.89

> <full_molformula>
C22H22ClFN4O3

> <canonical_smiles>
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1

> <curated_values>
11.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   -6.4933    8.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4911    9.4482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 14  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 22 29  1  0
 25 30  1  0
 26 31  1  0
M  END
> <activity_id>
15201511

> <molregno>
1836358

> <standard_relation>
=

> <pubmed_id>
25603482

> <chembl_id>
CHEMBL3409589

> <full_mwt>
444.89

> <full_molformula>
C22H22ClFN4O3

> <canonical_smiles>
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(F)c(Cl)c1

> <curated_values>
4.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4911    9.4482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 14  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 22 29  1  0
 25 30  1  0
 26 31  1  0
M  END
> <activity_id>
15201511

> <molregno>
1836358

> <standard_relation>
=

> <pubmed_id>
25603482

> <chembl_id>
CHEMBL3409589

> <full_mwt>
444.89

> <full_molformula>
C22H22ClFN4O3

> <canonical_smiles>
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(F)c(Cl)c1

> <curated_values>
4.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  1  0  0  0  0  0999 V2000
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   -0.6706   -5.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3779   -1.0822    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 10  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 21  1  0
 29 30  2  0
 30 18  1  0
M  END
> <activity_id>
15199065

> <molregno>
1836648

> <standard_relation>
=

> <pubmed_id>
25838147

> <chembl_id>
CHEMBL3409876

> <full_mwt>
405.43

> <full_molformula>
C24H20FNO4

> <canonical_smiles>
COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1

> <curated_values>
12.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -4.6948    1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9803    1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5514    1.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659    1.5068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.8624   -1.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948   -0.9682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    1.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  1  0
  8  9  2  0
  5  7  1  0
  6 10  1  0
 11 12  1  0
 12 13  1  1
  8 11  1  0
 15 14  1  6
 15 11  1  0
 16 17  1  0
 15 17  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 18  2  0
 17 21  2  0
 22 23  1  0
 20 23  1  0
 24 25  1  0
 22 24  1  0
 24 26  1  0
 12 27  1  0
 21 27  1  0
  4 28  1  0
 13 29  1  0
 24 30  1  0
M  END
> <activity_id>
19142606

> <molregno>
1841165

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL3421729

> <full_mwt>
450.41

> <full_molformula>
C24H29Cl2NO3

> <canonical_smiles>
C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   11.2989   -6.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9056   -5.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0804   -5.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1817   -5.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256   -4.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3431   -4.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  8  9  2  0
  2  7  1  0
  3  9  1  0
 10 11  2  0
 10 12  1  0
  9 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 20 25  2  0
 16 19  1  0
  6 13  1  0
  1 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 33 34  1  0
 30 33  1  0
  7 27  1  0
M  ISO  1  20  14
M  END
> <activity_id>
15466764

> <molregno>
1924171

> <standard_relation>
=

> <pubmed_id>
23382458

> <chembl_id>
CHEMBL3526474

> <full_mwt>
461.5

> <full_molformula>
C25H25N5O4

> <canonical_smiles>
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCC[14C]4=O)cc2)CC3)cc1

> <curated_values>
34.0

> <curated_units>
Nm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   11.2989   -6.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9056   -5.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0804   -5.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6484   -6.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0416   -7.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8669   -7.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1817   -5.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256   -4.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8476   -5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0701   -4.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445   -5.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9218   -3.9262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -7.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8281   -8.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2233   -9.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0485   -9.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4806   -8.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4418  -10.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4030  -11.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2282  -11.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6602  -10.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2670  -10.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1882  -10.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1205   -6.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9696   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5713   -5.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3593   -5.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5531   -4.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9533   -3.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1634   -4.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3431   -4.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4936   -3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  7  8  1  0
  8  9  2  0
  2  7  1  0
  3  9  1  0
 10 11  2  0
 10 12  1  0
  9 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 20 25  2  0
 16 19  1  0
  6 13  1  0
  1 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 33 34  1  0
 30 33  1  0
  7 27  1  0
M  ISO  1  20  14
M  END
> <activity_id>
15466770

> <molregno>
1924171

> <standard_relation>
=

> <pubmed_id>
23382458

> <chembl_id>
CHEMBL3526474

> <full_mwt>
461.5

> <full_molformula>
C25H25N5O4

> <canonical_smiles>
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCC[14C]4=O)cc2)CC3)cc1

> <curated_values>
31.0

> <curated_units>
Nm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2964    2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1929    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4229   -1.3730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4063    3.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    3.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4130    4.9298    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4487    4.3242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4424    3.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  2  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  3 11  2  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
  2 16  1  0
 19 21  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 27  1  0
 26 22  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 28 30  1  0
 28 31  1  1
 30 32  1  0
 30 33  1  0
 30 34  1  0
 13 35  1  1
M  END
> <activity_id>
15617457

> <molregno>
1946824

> <standard_relation>
=

> <pubmed_id>
26005540

> <chembl_id>
CHEMBL3580774

> <full_mwt>
492.47

> <full_molformula>
C24H24F4N4O3

> <canonical_smiles>
Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)COc2ccc(F)cc2[C@@H](C)C(F)(F)F)C3=O)cn1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5973    1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    3.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3786    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -8.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -9.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 16  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 13 12  1  0
 14 13  1  0
 12 14  1  0
  9 12  1  0
 15 16  2  0
  5 17  1  0
 18 17  1  1
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  6
M  END
> <activity_id>
15619183

> <molregno>
1947014

> <standard_relation>
=

> <pubmed_id>
26030457

> <chembl_id>
CHEMBL3580962

> <full_mwt>
327.44

> <full_molformula>
C17H25N7

> <canonical_smiles>
N[C@H]1CC[C@H](CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)CC1

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240    2.9782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5281    3.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1281    3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4774    3.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 16  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 13 12  1  0
 14 13  1  0
 12 14  1  0
  9 12  1  0
 15 16  2  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 23  2  0
 22 21  2  0
 21 18  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 17 27  1  6
M  END
> <activity_id>
16634683

> <molregno>
1947020

> <standard_relation>
=

> <pubmed_id>
27346791

> <chembl_id>
CHEMBL3580968

> <full_mwt>
359.44

> <full_molformula>
C20H21N7

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]ccc2c1

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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   -6.2240    2.9782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4774    3.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5383    5.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 16  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 13 12  1  0
 14 13  1  0
 12 14  1  0
  9 12  1  0
 15 16  2  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 23  2  0
 22 21  2  0
 21 18  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 17 27  1  6
M  END
> <activity_id>
16634683

> <molregno>
1947020

> <standard_relation>
=

> <pubmed_id>
27346791

> <chembl_id>
CHEMBL3580968

> <full_mwt>
359.44

> <full_molformula>
C20H21N7

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]ccc2c1

> <curated_values>
2.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240    2.9782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5281    3.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8243    2.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1281    3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4774    3.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4848    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7390    5.4938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2708    5.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9768    4.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1670    3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1948    4.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    5.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5383    5.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 16  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 13 12  1  0
 14 13  1  0
 12 14  1  0
  9 12  1  0
 15 16  2  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 23  2  0
 22 21  2  0
 21 18  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 17 27  1  6
M  END
> <activity_id>
15619184

> <molregno>
1947024

> <standard_relation>
=

> <pubmed_id>
26030457

> <chembl_id>
CHEMBL3580972

> <full_mwt>
360.43

> <full_molformula>
C19H20N8

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]cnc2c1

> <curated_values>
0.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   -7.5156    0.7056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216    1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319    2.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5360    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5493    5.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8552    5.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0083    7.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4786    7.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2152    6.4154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2001    5.3111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1031    9.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0506   10.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3533    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8197    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8299    2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    2.7132    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 16  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 13 12  1  0
 14 13  1  0
 12 14  1  0
  9 12  1  0
 15 16  2  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 23  2  0
 22 21  2  0
 21 18  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 21 27  1  0
M  END
> <activity_id>
15619185

> <molregno>
1947026

> <standard_relation>
=

> <pubmed_id>
26030457

> <chembl_id>
CHEMBL3580974

> <full_mwt>
380.84

> <full_molformula>
C18H17ClN8

> <canonical_smiles>
Clc1c(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)ccc2[nH]cnc12

> <curated_values>
2.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -7.5156    0.7056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216    1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319    2.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5360    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5493    5.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8552    5.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0083    7.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4786    7.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2152    6.4154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2001    5.3111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1031    9.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0506   10.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3533    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8197    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8299    2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    2.7132    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 16  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 13 12  1  0
 14 13  1  0
 12 14  1  0
  9 12  1  0
 15 16  2  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 23  2  0
 22 21  2  0
 21 18  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 21 27  1  0
  5 28  1  0
M  END
> <activity_id>
15619186

> <molregno>
1947027

> <standard_relation>
=

> <pubmed_id>
26030457

> <chembl_id>
CHEMBL3580975

> <full_mwt>
394.87

> <full_molformula>
C19H19ClN8

> <canonical_smiles>
CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1

> <curated_values>
1.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -7.5156    0.7056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216    1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319    2.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5360    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5493    5.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8552    5.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0083    7.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4786    7.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2001    5.3111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3533    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8197    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8299    2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    2.7132    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 16  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  2  0
 13 12  1  0
 14 13  1  0
 12 14  1  0
  9 12  1  0
 15 16  2  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 23  2  0
 22 21  2  0
 21 18  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 21 27  1  0
  5 28  1  0
 28 29  1  0
M  END
> <activity_id>
15619187

> <molregno>
1947028

> <standard_relation>
=

> <pubmed_id>
26030457

> <chembl_id>
CHEMBL3580976

> <full_mwt>
408.9

> <full_molformula>
C20H21ClN8

> <canonical_smiles>
CCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1

> <curated_values>
7.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5990  -12.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521  -14.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506  -14.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459  -14.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384  -12.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356  -11.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  6  8  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  5  9  1  0
 13 15  1  0
 11 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  1
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 30  1  0
M  END
> <activity_id>
15611938

> <molregno>
1947251

> <standard_relation>
=

> <pubmed_id>
25466195

> <chembl_id>
CHEMBL3581197

> <full_mwt>
561.91

> <full_molformula>
C28H23Cl3O4S

> <canonical_smiles>
C[C@@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1

> <curated_values>
10.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
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  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  6  8  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  5  9  1  0
 13 15  1  0
 11 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  1
 30 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 30  1  0
M  END
> <activity_id>
15611938

> <molregno>
1947251

> <standard_relation>
=

> <pubmed_id>
25466195

> <chembl_id>
CHEMBL3581197

> <full_mwt>
561.91

> <full_molformula>
C28H23Cl3O4S

> <canonical_smiles>
C[C@@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1

> <curated_values>
10.6

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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  -10.1280   -4.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  6  8  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  5  9  1  0
 13 15  1  0
 11 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 20 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  3  0
 23 29  1  0
M  END
> <activity_id>
15611939

> <molregno>
1947255

> <standard_relation>
=

> <pubmed_id>
25466195

> <chembl_id>
CHEMBL3581201

> <full_mwt>
464.37

> <full_molformula>
C22H19Cl2NO4S

> <canonical_smiles>
CC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3cc(O)ccc3C#N)=C(O)C2)c1Cl

> <curated_values>
1.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3039    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    4.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0858   -5.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1280   -4.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  6  8  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
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 13 15  1  0
 11 16  2  0
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 17 18  1  0
 18 19  2  0
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 20 21  2  0
 21 22  1  0
 22 23  2  0
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 20 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 29 30  3  0
 23 29  1  0
M  END
> <activity_id>
15611939

> <molregno>
1947255

> <standard_relation>
=

> <pubmed_id>
25466195

> <chembl_id>
CHEMBL3581201

> <full_mwt>
464.37

> <full_molformula>
C22H19Cl2NO4S

> <canonical_smiles>
CC(C)Oc1ccc(Cl)c(C2CC(=O)C(Sc3cc(O)ccc3C#N)=C(O)C2)c1Cl

> <curated_values>
1.1

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5964   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -4.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2371   -0.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915   -3.7597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870   -5.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842   -6.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766   -7.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4718   -8.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7746   -7.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822   -6.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8245   -5.4225    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092    5.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    5.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    5.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020    3.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -8.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703   -9.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  6  8  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  5  9  1  0
 13 15  1  0
 11 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
 20 32  1  0
M  END
> <activity_id>
15611940

> <molregno>
1947259

> <standard_relation>
=

> <pubmed_id>
25466195

> <chembl_id>
CHEMBL3581205

> <full_mwt>
528.89

> <full_molformula>
C24H24Cl3NO4S

> <canonical_smiles>
COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(NC4CCOCC4)c3Cl)CC2=O)c1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969   -1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -4.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1842   -6.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766   -7.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4718   -8.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7746   -7.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822   -6.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8245   -5.4225    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092    5.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    5.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    5.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020    3.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -8.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703   -9.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  6  8  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  5  9  1  0
 13 15  1  0
 11 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
 20 32  1  0
M  END
> <activity_id>
15611940

> <molregno>
1947259

> <standard_relation>
=

> <pubmed_id>
25466195

> <chembl_id>
CHEMBL3581205

> <full_mwt>
528.89

> <full_molformula>
C24H24Cl3NO4S

> <canonical_smiles>
COc1ccc(Cl)c(SC2=C(O)CC(c3c(Cl)ccc(NC4CCOCC4)c3Cl)CC2=O)c1

> <curated_values>
14.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 15 21  1  0
M  END
> <activity_id>
15643965

> <molregno>
1951594

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590435

> <full_mwt>
285.27

> <full_molformula>
C12H11N7O2

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3cccnc23)c(C(N)=O)n1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216    1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2559    0.8558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 15 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <activity_id>
15643966

> <molregno>
1951595

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590436

> <full_mwt>
342.36

> <full_molformula>
C15H18N8O2

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(CCCN)nc23)c(C(N)=O)n1

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 15 21  1  0
  2 22  1  0
 23 22  1  1
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  1
M  END
> <activity_id>
15643971

> <molregno>
1951633

> <standard_relation>
<

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590473

> <full_mwt>
397.44

> <full_molformula>
C18H23N9O2

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@H]4CCCC[C@H]4N)nc23)c(C(N)=O)n1

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 15 21  1  0
  2 22  1  0
 23 22  1  6
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  6
M  END
> <activity_id>
15643993

> <molregno>
1951634

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590474

> <full_mwt>
397.44

> <full_molformula>
C18H23N9O2

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(N)=O)n1

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117    7.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
M  END
> <activity_id>
15643972

> <molregno>
1951635

> <standard_relation>
<

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590475

> <full_mwt>
354.42

> <full_molformula>
C17H22N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)cn1

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1202    4.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863    3.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <activity_id>
15643973

> <molregno>
1951636

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590476

> <full_mwt>
398.47

> <full_molformula>
C19H26N8O2

> <canonical_smiles>
COCc1nn(C)cc1NC(=O)c1cnn2ccc(N[C@@H]3CCCC[C@@H]3N)nc12

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074    3.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
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 12 13  1  0
 13 14  2  0
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 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  3  0
M  END
> <activity_id>
15643974

> <molregno>
1951637

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590477

> <full_mwt>
379.43

> <full_molformula>
C18H21N9O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C#N)n1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074    3.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0
  5  6  1  0
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 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  3  0
M  END
> <activity_id>
15774090

> <molregno>
1951637

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3590477

> <full_mwt>
379.43

> <full_molformula>
C18H21N9O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C#N)n1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <activity_id>
15643975

> <molregno>
1951638

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590478

> <full_mwt>
422.42

> <full_molformula>
C18H21F3N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)(F)F)n1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <activity_id>
15774066

> <molregno>
1951638

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3590478

> <full_mwt>
422.42

> <full_molformula>
C18H21F3N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)(F)F)n1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
15643976

> <molregno>
1951639

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590479

> <full_mwt>
404.43

> <full_molformula>
C18H22F2N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)F)n1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
15774070

> <molregno>
1951639

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3590479

> <full_mwt>
404.43

> <full_molformula>
C18H22F2N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)F)n1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1196    4.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0842    3.7952    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2559    5.7013    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2202    4.9873    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    3.4333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 27 32  1  0
 27 33  1  0
M  END
> <activity_id>
15643977

> <molregno>
1951640

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590480

> <full_mwt>
472.42

> <full_molformula>
C19H21F5N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)(F)C(F)(F)F)n1

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    3.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8402    2.4328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2977    2.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0851    3.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143    4.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
M  END
> <activity_id>
15643978

> <molregno>
1951641

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590481

> <full_mwt>
422.45

> <full_molformula>
C19H22N10O2

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(-c2nnco2)n1

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    3.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941    2.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    3.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    4.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
15643979

> <molregno>
1951642

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590482

> <full_mwt>
431.5

> <full_molformula>
C22H25N9O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(-c2ccncc2)n1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2941    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424    3.8336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    4.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
15643980

> <molregno>
1951643

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590483

> <full_mwt>
432.49

> <full_molformula>
C21H24N10O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(-c2cncnc2)n1

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
 17 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <activity_id>
15643981

> <molregno>
1951644

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590484

> <full_mwt>
407.4

> <full_molformula>
C18H20F3N7O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(NC4CCCCC4)nc23)c(C(F)(F)F)n1

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <activity_id>
15643982

> <molregno>
1951645

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590485

> <full_mwt>
423.4

> <full_molformula>
C18H20F3N7O2

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4O)nc23)c(C(F)(F)F)n1

> <curated_values>
26.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
15643983

> <molregno>
1951646

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590486

> <full_mwt>
405.41

> <full_molformula>
C18H21F2N7O2

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4O)nc23)c(C(F)F)n1

> <curated_values>
32.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185    2.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 19 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 20 28  1  0
M  END
> <activity_id>
15643984

> <molregno>
1951647

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590487

> <full_mwt>
394.36

> <full_molformula>
C16H17F3N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N4CCNCC4)nc23)c(C(F)(F)F)n1

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2185    2.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
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 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 19 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <activity_id>
15643985

> <molregno>
1951648

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590488

> <full_mwt>
376.37

> <full_molformula>
C16H18F2N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N4CCNCC4)nc23)c(C(F)F)n1

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4972    1.8989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5317    0.0643    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 22 31  1  0
 22 32  1  0
M  END
> <activity_id>
15643986

> <molregno>
1951649

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590489

> <full_mwt>
458.4

> <full_molformula>
C18H19F5N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC(F)(F)[C@@H]4N)nc23)c(C(F)(F)F)n1

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4972    1.8989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5317    0.0643    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
 22 30  1  0
 22 31  1  0
M  END
> <activity_id>
15643987

> <molregno>
1951650

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590490

> <full_mwt>
440.41

> <full_molformula>
C18H20F4N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC(F)(F)[C@@H]4N)nc23)c(C(F)F)n1

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5291   -0.1871    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4576   -2.0003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
 23 30  1  0
 23 31  1  0
 27 32  1  0
M  END
> <activity_id>
15643988

> <molregno>
1951651

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590491

> <full_mwt>
458.4

> <full_molformula>
C18H19F5N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCC(F)(F)C[C@@H]4N)nc23)c(C(F)(F)F)n1

> <curated_values>
26.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2386   -2.1237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326   -2.1024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
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 17 13  1  0
 15 18  1  0
  2 19  1  0
 20 19  1  6
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  1  6
 17 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 24 31  1  0
 24 32  1  0
M  END
> <activity_id>
15643989

> <molregno>
1951652

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590492

> <full_mwt>
458.4

> <full_molformula>
C18H19F5N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CC(F)(F)CC[C@@H]4N)nc23)c(C(F)(F)F)n1

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  6
 27 30  1  0
 27 31  1  0
M  END
> <activity_id>
15643990

> <molregno>
1951653

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590493

> <full_mwt>
444.37

> <full_molformula>
C17H17F5N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N4C[C@H](N)CC(F)(F)C4)nc23)c(C(F)(F)F)n1

> <curated_values>
25.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185    2.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2530    0.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755    4.3150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    4.3199    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 19 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 28  1  6
 26 29  1  0
 26 30  1  0
M  END
> <activity_id>
15643994

> <molregno>
1951675

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590515

> <full_mwt>
426.38

> <full_molformula>
C17H18F4N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N4C[C@H](N)CC(F)(F)C4)nc23)c(C(F)F)n1

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185    2.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2530    0.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238    4.9421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 19 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  6
 27 30  1  1
M  END
> <activity_id>
15643991

> <molregno>
1951676

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590516

> <full_mwt>
426.38

> <full_molformula>
C17H18F4N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N4C[C@H](N)C[C@@H](F)C4)nc23)c(C(F)(F)F)n1

> <curated_values>
31.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6168    1.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185    2.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    3.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2530    0.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2590    3.5868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 19 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  6
 26 30  1  1
M  END
> <activity_id>
15643992

> <molregno>
1951677

> <standard_relation>
=

> <pubmed_id>
26101574

> <chembl_id>
CHEMBL3590517

> <full_mwt>
426.38

> <full_molformula>
C17H18F4N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N4CC[C@H](F)[C@@H](N)C4)nc23)c(C(F)(F)F)n1

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   -8.8299    2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8197    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5156    0.7056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4786    7.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2152    6.4154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2001    5.3111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9050   -0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  8  9  1  0
  9 10  2  0
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 11 14  2  0
 13 12  2  0
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 17 13  1  0
  6 18  1  0
 18 19  1  0
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 23 19  2  0
 12 24  1  0
  7 25  1  0
 26 21  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
 30 31  2  0
 29 32  1  0
M  END
> <activity_id>
15651954

> <molregno>
1952777

> <standard_relation>
=

> <pubmed_id>
26101579

> <chembl_id>
CHEMBL3594175

> <full_mwt>
451.92

> <full_molformula>
C21H22ClN9O

> <canonical_smiles>
CN1CC[C@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O

> <curated_values>
5.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    1.4469   -5.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -5.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -4.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -3.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8378    3.5932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -7.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873   -8.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -9.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -8.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -8.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186  -10.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  1
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
  9 16  1  0
  9 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 22 13  1  1
 26 27  2  0
 25 28  1  0
  7 29  1  0
M  END
> <activity_id>
15651955

> <molregno>
1952779

> <standard_relation>
=

> <pubmed_id>
26101579

> <chembl_id>
CHEMBL3594177

> <full_mwt>
398.52

> <full_molformula>
C20H30N8O

> <canonical_smiles>
CN1CC[C@H](c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O

> <curated_values>
0.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -5.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -5.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -4.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -3.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8378    3.5932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -7.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873   -8.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -9.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -8.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -8.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186  -10.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    2.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472    3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  1
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
  9 16  1  0
  9 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 22 13  1  1
 26 27  2  0
 25 28  1  0
  7 29  1  0
 29 30  1  0
M  END
> <activity_id>
15651956

> <molregno>
1952780

> <standard_relation>
=

> <pubmed_id>
26101579

> <chembl_id>
CHEMBL3594178

> <full_mwt>
412.54

> <full_molformula>
C21H32N8O

> <canonical_smiles>
CCN(C[C@H]1CC[C@H](N)CC1)c1nccc(Nc2cc([C@H]3CCN(C)C3=O)[nH]n2)n1

> <curated_values>
0.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536    6.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414    6.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    7.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099    4.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712   -0.6687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -5.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -6.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 12  1  0
 17 27  1  0
 26 28  1  0
 30 29  1  0
 31 30  1  0
 29 31  1  0
 22 29  1  0
M  END
> <activity_id>
15657607

> <molregno>
1953221

> <standard_relation>
=

> <pubmed_id>
26048793

> <chembl_id>
CHEMBL3596279

> <full_mwt>
433.85

> <full_molformula>
C23H16ClN3O4

> <canonical_smiles>
O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O

> <curated_values>
8.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536    6.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414    6.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    7.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099    4.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712   -0.6687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -5.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -6.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 12  1  0
 17 27  1  0
 26 28  1  0
 30 29  1  0
 31 30  1  0
 29 31  1  0
 22 29  1  0
M  END
> <activity_id>
15657607

> <molregno>
1953221

> <standard_relation>
=

> <pubmed_id>
26048793

> <chembl_id>
CHEMBL3596279

> <full_mwt>
433.85

> <full_molformula>
C23H16ClN3O4

> <canonical_smiles>
O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O

> <curated_values>
8.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9580   -5.2354    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -6.6136    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -6.3735    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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  5  4  1  0
  4  1  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
M  END
> <activity_id>
15657606

> <molregno>
1955109

> <standard_relation>
=

> <pubmed_id>
26048793

> <chembl_id>
CHEMBL3598148

> <full_mwt>
460.8

> <full_molformula>
C22H12ClF3N2O4

> <canonical_smiles>
O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)cc1O

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -4.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   -4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944   -3.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506   -1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712   -0.6687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -5.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -5.2354    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -6.6136    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -6.3735    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536    6.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414    6.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    7.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099    4.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
M  END
> <activity_id>
15657606

> <molregno>
1955109

> <standard_relation>
=

> <pubmed_id>
26048793

> <chembl_id>
CHEMBL3598148

> <full_mwt>
460.8

> <full_molformula>
C22H12ClF3N2O4

> <canonical_smiles>
O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)cc1O

> <curated_values>
12.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -3.9086    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093    3.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    3.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    7.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    7.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1077    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4100    3.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7059    2.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3975    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1016    1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0103    3.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3058    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2987    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  1
 11 14  1  1
 10 15  1  6
 15 16  1  0
  4 17  1  0
 17 18  1  0
  1 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 21 25  1  0
 25 26  1  0
 19 27  2  0
 27 28  1  0
 28 31  2  0
 30 29  2  0
 29 19  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 26 36  1  0
 26 37  1  0
M  END
> <activity_id>
15667071

> <molregno>
1955961

> <standard_relation>
>

> <pubmed_id>
26115573

> <chembl_id>
CHEMBL3601070

> <full_mwt>
502.58

> <full_molformula>
C27H30N6O4

> <canonical_smiles>
CC(C)Oc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    5.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371    5.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9498    6.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  2  7  1  0
  8  7  1  6
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 19 20  1  0
 20 23  1  0
 22 21  1  0
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 31 32  2  0
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 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  END
> <activity_id>
15667067

> <molregno>
1956077

> <standard_relation>
>

> <pubmed_id>
26115573

> <chembl_id>
CHEMBL3601185

> <full_mwt>
504.62

> <full_molformula>
C26H28N6O3S

> <canonical_smiles>
Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  1
 11 14  1  1
 10 15  1  6
 15 16  1  0
  4 17  1  0
 17 18  1  0
  1 19  1  0
 19 20  1  0
 20 23  1  0
 22 21  1  0
 21 19  2  0
 22 23  2  0
 18 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 18  1  0
 25 29  1  0
 22 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <activity_id>
15667068

> <molregno>
1956078

> <standard_relation>
>

> <pubmed_id>
26115573

> <chembl_id>
CHEMBL3601186

> <full_mwt>
490.59

> <full_molformula>
C25H26N6O3S

> <canonical_smiles>
Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   -3.9097    3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093    3.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    3.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    7.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    7.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    5.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    8.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    8.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4557    8.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8096    3.7478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1077    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4100    3.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7059    2.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6996    1.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3975    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1016    1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0103    3.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0461    3.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  1
 11 14  1  1
 10 15  1  6
 15 16  1  0
  4 17  1  0
 17 18  1  0
  1 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 21 25  1  0
 25 26  1  0
 19 27  2  0
 27 28  1  0
 28 31  2  0
 30 29  2  0
 29 19  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <activity_id>
15667069

> <molregno>
1956081

> <standard_relation>
>

> <pubmed_id>
26115573

> <chembl_id>
CHEMBL3601189

> <full_mwt>
474.52

> <full_molformula>
C25H26N6O4

> <canonical_smiles>
COc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 42  0  0  0  0  0  0  0  0999 V2000
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   -3.9097    3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093    3.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    3.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    7.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    7.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    5.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    8.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    8.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4557    8.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8096    3.7478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1077    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4100    3.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7059    2.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3975    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0103    3.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3058    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7269    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9670    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  1
 11 14  1  1
 10 15  1  6
 15 16  1  0
  4 17  1  0
 17 18  1  0
  1 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 21 25  1  0
 25 26  1  0
 19 27  2  0
 27 28  1  0
 28 31  2  0
 30 29  2  0
 29 19  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 36 26  1  0
 37 36  1  0
 26 37  1  0
M  END
> <activity_id>
15667070

> <molregno>
1956082

> <standard_relation>
>

> <pubmed_id>
26115573

> <chembl_id>
CHEMBL3601190

> <full_mwt>
500.56

> <full_molformula>
C27H28N6O4

> <canonical_smiles>
OC[C@H]1C[C@@H](Nc2nc(Nc3ccnc(OC4CC4)c3)ncc2-c2ccc3ccccc3n2)[C@H](O)[C@@H]1O

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   -3.9086    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093    3.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    1.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    3.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    7.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    7.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1077    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
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 28 27  2  0
 27 19  1  0
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 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 23 34  1  0
 21 35  1  0
M  END
> <activity_id>
15667072

> <molregno>
1956084

> <standard_relation>
>

> <pubmed_id>
26115573

> <chembl_id>
CHEMBL3601192

> <full_mwt>
472.55

> <full_molformula>
C26H28N6O3

> <canonical_smiles>
Cc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.0896    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3427    3.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4848    4.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903    4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040    5.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5384    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  1
 11 14  1  1
 10 15  1  6
 15 16  1  0
  4 17  1  0
  1 18  1  0
 18 19  1  0
 19 22  1  0
 21 20  1  0
 20 18  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 29 34  1  0
M  END
> <activity_id>
15667073

> <molregno>
1956088

> <standard_relation>
=

> <pubmed_id>
26115573

> <chembl_id>
CHEMBL3601196

> <full_mwt>
477.59

> <full_molformula>
C25H27N5O3S

> <canonical_smiles>
Cc1cc(Nc2cc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(-c3nc4ccccc4s3)cn2)cc(C)n1

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -1.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -2.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -5.3336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -4.1302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -5.2210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5141    2.7244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412   -0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    1.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    0.8478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606   -0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557   -1.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122   -1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5812   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3775   -3.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -3.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5633   -4.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9872   -3.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8282   -5.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9069   -6.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4964   -5.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2397   -7.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9697   -1.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1714    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5599    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7212    1.9832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5093    0.0601    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6702    1.2491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 12  1  0
  1  4  1  0
  4  5  1  0
 13  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  1 19  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
 33 35  1  0
 26 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END
> <activity_id>
15697479

> <molregno>
1959238

> <standard_relation>
=

> <pubmed_id>
26142947

> <chembl_id>
CHEMBL3608385

> <full_mwt>
582.48

> <full_molformula>
C26H21F7N6O2

> <canonical_smiles>
Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   11.5914    4.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3501    3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590    3.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8692    1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    1.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4598    1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6230    5.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0642    6.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9052    4.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9838    3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1045    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8096    1.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8957    0.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    1.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412   -0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557   -1.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606   -0.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.6880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804    2.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    3.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -2.7244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    5.3761    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    4.1116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497    5.2199    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  1  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  1  1  0
 10 12  1  0
  7 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 17  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 24 26  1  0
 27 22  1  0
 23 24  1  0
 23 25  2  0
 26 27  2  0
 27 32  1  0
 31 28  1  0
 28 29  2  0
 29 26  1  0
 24 30  1  0
 31 32  2  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <activity_id>
15696112

> <molregno>
1960503

> <standard_relation>
=

> <pubmed_id>
26212776

> <chembl_id>
CHEMBL3609637

> <full_mwt>
514.48

> <full_molformula>
C25H22F4N6O2

> <canonical_smiles>
COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1

> <curated_values>
25.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    2.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -1.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -2.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -5.3336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -4.1302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -5.2210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8282   -5.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9069   -6.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2397   -7.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9697   -1.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310   -0.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 12  1  0
  1  4  1  0
  4  5  1  0
 13  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  1 19  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
 33 35  1  0
 26 36  1  0
 36 37  1  0
M  END
> <activity_id>
15697477

> <molregno>
1960616

> <standard_relation>
=

> <pubmed_id>
26142947

> <chembl_id>
CHEMBL3609749

> <full_mwt>
514.48

> <full_molformula>
C25H22F4N6O2

> <canonical_smiles>
COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    2.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -1.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -2.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -5.3336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -4.1302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -5.2210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4412   -0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    1.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0122   -1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5812   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3775   -3.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -3.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5633   -4.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9872   -3.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8282   -5.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9069   -6.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4964   -5.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2397   -7.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6012    0.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7124    1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 12  1  0
  1  4  1  0
  4  5  1  0
 13  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  1 19  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
 33 35  1  0
 25 36  1  0
 36 37  1  0
M  END
> <activity_id>
15697478

> <molregno>
1960619

> <standard_relation>
=

> <pubmed_id>
26142947

> <chembl_id>
CHEMBL3609752

> <full_mwt>
514.48

> <full_molformula>
C25H22F4N6O2

> <canonical_smiles>
COc1cc(-n2cnc(C)c2)ccc1-c1cn([C@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -1.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -2.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -5.3336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -4.1302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -5.2210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3961   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5812   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3775   -3.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -3.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5633   -4.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9872   -3.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8282   -5.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9069   -6.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4964   -5.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2397   -7.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5587    0.2756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 12  1  0
  1  4  1  0
  4  5  1  0
 13  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  1 19  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
 33 35  1  0
 25 36  1  0
M  END
> <activity_id>
15697480

> <molregno>
1960621

> <standard_relation>
=

> <pubmed_id>
26142947

> <chembl_id>
CHEMBL3609754

> <full_mwt>
502.45

> <full_molformula>
C24H19F5N6O

> <canonical_smiles>
Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)c(F)c2)cn1

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    2.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -1.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -2.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -5.3336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -4.1302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -5.2210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141    2.7244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2494    1.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    0.8478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5812   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3775   -3.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8282   -5.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9069   -6.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4964   -5.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9697   -1.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310   -0.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 12  1  0
  1  4  1  0
  4  5  1  0
 13  5  1  0
  2  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
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 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
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 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 30  1  0
 33 35  1  0
 26 36  1  0
 36 37  1  0
M  END
> <activity_id>
15697481

> <molregno>
1960626

> <standard_relation>
=

> <pubmed_id>
26142947

> <chembl_id>
CHEMBL3609759

> <full_mwt>
515.47

> <full_molformula>
C24H21F4N7O2

> <canonical_smiles>
COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1

> <curated_values>
31.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8299    2.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5360    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23  1  1  0
  1  2  2  0
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  3  4  2  0
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  2  5  1  0
  5  6  1  0
  6  7  1  0
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  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
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 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
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 21 22  3  0
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 27 23  1  0
 25 28  2  0
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 14 30  1  6
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 32 33  1  0
 17 32  1  0
M  END
> <activity_id>
19142583

> <molregno>
1961515

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL3612809

> <full_mwt>
452.51

> <full_molformula>
C24H28N4O5

> <canonical_smiles>
COc1cc([C@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   -3.6202    1.4892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    2.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5566    2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3214    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863    0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2948    3.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948    4.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313    2.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361    3.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9473    5.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2521    5.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2654    7.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8634    7.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8501    5.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5445    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5816    9.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
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 17 18  1  0
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 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 22 23  1  0
  5  2  1  0
  2 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 29 33  1  0
M  END
> <activity_id>
15698681

> <molregno>
1962418

> <standard_relation>
=

> <pubmed_id>
26258602

> <chembl_id>
CHEMBL3613703

> <full_mwt>
468.55

> <full_molformula>
C25H25FN2O4S

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)NCCc4cccc(F)c4)cc3C2)c1

> <curated_values>
8.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   -3.6202    1.4892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    2.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3214    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5710    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5445    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8840    5.3419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    3.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 22 23  1  0
  5  2  1  0
  2 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 24 34  1  0
M  END
> <activity_id>
15698688

> <molregno>
1962419

> <standard_relation>
=

> <pubmed_id>
26258602

> <chembl_id>
CHEMBL3613704

> <full_mwt>
482.58

> <full_molformula>
C26H27FN2O4S

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)N(C)CCc4cccc(F)c4)cc3C2)c1

> <curated_values>
4.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567    2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566    2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3214    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9361    3.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2820    3.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4878    4.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0
 21 16  1  0
 18 22  1  0
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 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
 28 30  1  0
M  END
> <activity_id>
15698693

> <molregno>
1962420

> <standard_relation>
=

> <pubmed_id>
26258602

> <chembl_id>
CHEMBL3613705

> <full_mwt>
427.49

> <full_molformula>
C20H21N5O4S

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C)n4)cc3C2)c1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   -4.6637    2.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2948    3.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6313    2.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2820    3.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7866    4.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
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 13 14  2  0
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 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 22 23  1  0
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  2 24  1  0
 24 25  1  0
 25 26  1  0
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 27 28  1  0
 28 29  1  0
 29 25  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <activity_id>
15698698

> <molregno>
1962421

> <standard_relation>
=

> <pubmed_id>
26258602

> <chembl_id>
CHEMBL3613706

> <full_mwt>
489.56

> <full_molformula>
C25H23N5O4S

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(-c5ccccc5)n4)cc3C2)c1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    4.0872    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6313    2.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361    3.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    5.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570    5.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2820    3.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7866    4.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7632    5.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2365    4.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7293    3.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7488    2.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2754    2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9080    3.2426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 22 23  1  0
  5  2  1  0
  2 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
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 29 25  2  0
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 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33 36  1  0
M  END
> <activity_id>
15698707

> <molregno>
1962422

> <standard_relation>
=

> <pubmed_id>
26258602

> <chembl_id>
CHEMBL3613707

> <full_mwt>
507.55

> <full_molformula>
C25H22FN5O4S

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(-c5ccc(F)cc5)n4)cc3C2)c1

> <curated_values>
6.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   -9.4993    4.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
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 10 11  1  0
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 16 17  2  0
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 21 16  1  0
 18 22  1  0
 22 23  1  0
  5  2  1  0
  2 24  1  0
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 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
M  END
> <activity_id>
15698714

> <molregno>
1962423

> <standard_relation>
=

> <pubmed_id>
26258602

> <chembl_id>
CHEMBL3613708

> <full_mwt>
455.54

> <full_molformula>
C22H25N5O4S

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C(C)C)n4)cc3C2)c1

> <curated_values>
25.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   -4.6551    0.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6637    2.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
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M  END
> <activity_id>
15698725

> <molregno>
1962424

> <standard_relation>
=

> <pubmed_id>
26258602

> <chembl_id>
CHEMBL3613709

> <full_mwt>
467.55

> <full_molformula>
C23H25N5O4S

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
15698754

> <molregno>
1962425

> <standard_relation>
=

> <pubmed_id>
26258602

> <chembl_id>
CHEMBL3613710

> <full_mwt>
469.52

> <full_molformula>
C22H23N5O5S

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5COC5)n4)cc3C2)c1

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    7.0864    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2948    3.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948    4.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313    2.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361    3.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    5.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570    5.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2955    4.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2820    3.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7866    4.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7632    5.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2365    4.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7293    3.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7488    2.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2754    2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 22 23  1  0
  5  2  1  0
  2 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
 28 30  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <activity_id>
15698759

> <molregno>
1962426

> <standard_relation>
=

> <pubmed_id>
26258602

> <chembl_id>
CHEMBL3613711

> <full_mwt>
497.58

> <full_molformula>
C24H27N5O5S

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCCOC5)n4)cc3C2)c1

> <curated_values>
5.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   -3.6202    1.4892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637    2.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2820    3.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7866    4.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1951    2.4914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 22 23  1  0
  5  2  1  0
  2 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 30  1  0
 32 34  1  0
 32 35  1  0
M  END
> <activity_id>
15698766

> <molregno>
1962427

> <standard_relation>
=

> <pubmed_id>
26258602

> <chembl_id>
CHEMBL3613712

> <full_mwt>
503.53

> <full_molformula>
C23H23F2N5O4S

> <canonical_smiles>
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CC(F)(F)C5)n4)cc3C2)c1

> <curated_values>
7.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    5.4551   -3.5920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2058   -5.8809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0
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  8  9  1  0
  9 10  2  0
 10  5  1  0
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 13 15  2  0
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 17 18  1  0
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 15 21  1  0
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 23 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 23  1  0
 28 31  1  0
M  END
> <activity_id>
15726386

> <molregno>
1963637

> <standard_relation>
=

> <pubmed_id>
26321361

> <chembl_id>
CHEMBL3617295

> <full_mwt>
446.45

> <full_molformula>
C22H17F3N2O3S

> <canonical_smiles>
O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1F

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    0.6399    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5074   -0.4944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
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 26 27  1  0
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 28 22  1  0
 28 29  1  0
 24 30  1  0
M  END
> <activity_id>
15726416

> <molregno>
1963639

> <standard_relation>
=

> <pubmed_id>
26321361

> <chembl_id>
CHEMBL3617297

> <full_mwt>
432.42

> <full_molformula>
C21H15F3N2O3S

> <canonical_smiles>
O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC2)c1c(F)cccc1F

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    5.1908    0.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0923   -1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0923   -2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -3.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943   -2.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933    0.4581    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
 12 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
 17 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 23  1  0
 25 30  1  0
M  END
> <activity_id>
15726458

> <molregno>
1963651

> <standard_relation>
=

> <pubmed_id>
26321361

> <chembl_id>
CHEMBL3617309

> <full_mwt>
444.92

> <full_molformula>
C22H18ClFN2O3S

> <canonical_smiles>
O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1Cl

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  1  0  0  0  0  0999 V2000
    9.5285   -6.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478   -5.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096   -4.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514   -4.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882   -3.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916   -3.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -4.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -5.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   -7.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -7.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -5.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -8.4778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -9.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183  -10.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691  -10.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -8.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395   -2.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513   -1.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7259   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -2.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27 19  1  0
  5 28  1  0
 28 29  1  6
 28 30  1  0
 30  3  1  0
 30 31  1  6
M  END
> <activity_id>
15734942

> <molregno>
1966194

> <standard_relation>
=

> <pubmed_id>
26288698

> <chembl_id>
CHEMBL3622512

> <full_mwt>
443.53

> <full_molformula>
C21H25N5O4S

> <canonical_smiles>
O=c1[nH]c(N2CCCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  1  0  0  0  0  0999 V2000
    9.5285   -6.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478   -5.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096   -4.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514   -4.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882   -3.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916   -3.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -4.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -5.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   -7.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -7.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -5.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -8.4778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -9.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3994  -10.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395   -2.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513   -1.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7259   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -2.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 14  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 18  1  0
  5 27  1  0
 27 28  1  6
 27 29  1  0
 29  3  1  0
 29 30  1  6
M  END
> <activity_id>
15734941

> <molregno>
1966195

> <standard_relation>
=

> <pubmed_id>
26288698

> <chembl_id>
CHEMBL3622513

> <full_mwt>
429.5

> <full_molformula>
C20H23N5O4S

> <canonical_smiles>
O=c1[nH]c(N2CCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 41  0  0  1  0  0  0  0  0999 V2000
   -1.7406   -5.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -6.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -6.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -5.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -5.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -5.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371   -0.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6309   -5.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974   -5.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474   -6.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3474   -6.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0974   -5.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3474   -4.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8474   -4.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8444   -3.1359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4791   -8.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 23 14  1  0
  8 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 32 24  1  0
  5 33  1  0
 33 34  1  6
 33 35  1  0
 35  3  1  0
 35 36  1  6
M  END
> <activity_id>
15734979

> <molregno>
1966198

> <standard_relation>
=

> <pubmed_id>
26288698

> <chembl_id>
CHEMBL3622516

> <full_mwt>
505.6

> <full_molformula>
C26H27N5O4S

> <canonical_smiles>
O=c1[nH]c(N2CCc3ccccc3C2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1

> <curated_values>
5.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  1  0  0  0  0  0999 V2000
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    6.3882   -3.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916   -3.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0
 19 14  1  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 20  1  0
  5 29  1  0
 29 30  1  6
 29 31  1  0
 31  3  1  0
 31 32  1  6
M  END
> <activity_id>
15734980

> <molregno>
1966200

> <standard_relation>
=

> <pubmed_id>
26288698

> <chembl_id>
CHEMBL3621219

> <full_mwt>
459.53

> <full_molformula>
C21H25N5O5S

> <canonical_smiles>
O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1

> <curated_values>
7.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  1  0  0  0  0  0999 V2000
    0.5066   -5.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   -7.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -7.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -5.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -4.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916   -3.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882   -3.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367   -2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7322   -2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3792   -3.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -4.8784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -8.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558   -9.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081  -11.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041  -11.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477   -9.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954   -8.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  8  1  0
  6 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  4 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
M  END
> <activity_id>
15734981

> <molregno>
1966201

> <standard_relation>
=

> <pubmed_id>
26288698

> <chembl_id>
CHEMBL3622518

> <full_mwt>
412.52

> <full_molformula>
C20H24N6O2S

> <canonical_smiles>
O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  1  0  0  0  0  0999 V2000
    9.4109   -1.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7322   -2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793   -3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -4.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882   -3.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367   -2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916   -3.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -4.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -5.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   -7.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -7.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -5.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -8.4778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558   -9.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081  -11.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040  -11.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477   -9.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954   -8.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 22  1  0
M  END
> <activity_id>
15734982

> <molregno>
1966208

> <standard_relation>
=

> <pubmed_id>
26288698

> <chembl_id>
CHEMBL3622525

> <full_mwt>
428.52

> <full_molformula>
C20H24N6O3S

> <canonical_smiles>
O=c1[nH]c(N2CCOCC2)nc(N[C@H]2CNC[C@H](O)C2)c1-c1nc2ccccc2s1

> <curated_values>
9.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  1  0  0  0  0  0999 V2000
   10.5757   -3.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793   -3.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -4.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882   -3.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367   -2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7322   -2.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916   -3.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -4.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -5.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   -7.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -7.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -5.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -8.4778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558   -9.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081  -11.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040  -11.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477   -9.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954   -8.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 22  1  0
M  END
> <activity_id>
15734983

> <molregno>
1966213

> <standard_relation>
=

> <pubmed_id>
26288698

> <chembl_id>
CHEMBL3622530

> <full_mwt>
426.55

> <full_molformula>
C21H26N6O2S

> <canonical_smiles>
C[C@@H]1CC[C@@H](Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2nc3ccccc3s2)CN1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5455    0.9002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092    3.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.6973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -3.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -3.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   -6.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -6.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 15  1  0
 19  9  2  0
 14 21  2  0
  6 17  2  0
  4  7  2  0
 18 11  1  0
 16  4  1  0
  5 13  1  0
  3  6  1  0
 21  3  1  0
  9  1  1  0
  1  5  2  0
  7 10  1  0
 10 12  2  0
  4  8  1  0
 18 14  1  0
 12 20  1  0
 13  2  1  0
 20 16  2  0
  2 19  1  0
  3  2  2  0
  1 20  1  0
 13 18  2  0
 15 22  1  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
M  END
> <activity_id>
15730221

> <molregno>
1966824

> <standard_relation>
=

> <pubmed_id>
26288693

> <chembl_id>
CHEMBL3623135

> <full_mwt>
322.34

> <full_molformula>
C18H15FN4O

> <canonical_smiles>
Nc1ncc(C(=O)NC2CC2)c2ccc(-c3cccc(F)c3)nc12

> <curated_values>
3.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5455    0.9002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092    3.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.6973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5929    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -6.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -7.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -6.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -8.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6 15  1  0
 19  9  2  0
 14 21  2  0
  6 17  2  0
  4  7  2  0
 18 11  1  0
 16  4  1  0
  5 13  1  0
  3  6  1  0
 21  3  1  0
  9  1  1  0
  1  5  2  0
  7 10  1  0
 10 12  2  0
  4  8  1  0
 18 14  1  0
 12 20  1  0
 13  2  1  0
 20 16  2  0
  2 19  1  0
  3  2  2  0
  1 20  1  0
 13 18  2  0
 22 15  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 22  1  0
 24 26  1  6
M  END
> <activity_id>
15730222

> <molregno>
1966825

> <standard_relation>
=

> <pubmed_id>
26288693

> <chembl_id>
CHEMBL3623136

> <full_mwt>
352.37

> <full_molformula>
C19H17FN4O2

> <canonical_smiles>
Nc1ncc(C(=O)N[C@H]2C[C@@H](O)C2)c2ccc(-c3cccc(F)c3)nc12

> <curated_values>
10.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    0.6240  -10.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213   -9.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 15  1  0
 19  9  2  0
 14 21  2  0
  6 17  2  0
  4  7  2  0
 18 11  1  0
 16  4  1  0
  5 13  1  0
  3  6  1  0
 21  3  1  0
  9  1  1  0
  1  5  2  0
  7 10  1  0
 10 12  2  0
  4  8  1  0
 18 14  1  0
 12 20  1  0
 13  2  1  0
 20 16  2  0
  2 19  1  0
  3  2  2  0
  1 20  1  0
 13 18  2  0
 15 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 22  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 29 28  1  0
 30 29  1  0
 28 30  1  0
M  END
> <activity_id>
15730224

> <molregno>
1966827

> <standard_relation>
=

> <pubmed_id>
26288693

> <chembl_id>
CHEMBL3623138

> <full_mwt>
405.43

> <full_molformula>
C22H20FN5O2

> <canonical_smiles>
Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12

> <curated_values>
7.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    1.2968  -10.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 15  1  0
 19  9  2  0
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 18 11  1  0
 16  4  1  0
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  3  6  1  0
 21  3  1  0
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 18 14  1  0
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 13  2  1  0
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 24 25  1  0
 25 22  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
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M  END
> <activity_id>
15730225

> <molregno>
1966828

> <standard_relation>
=

> <pubmed_id>
26288693

> <chembl_id>
CHEMBL3623139

> <full_mwt>
394.41

> <full_molformula>
C20H19FN6O2

> <canonical_smiles>
CNC(=O)N1CC(NC(=O)c2cnc(N)c3nc(-c4cccc(F)c4)ccc23)C1

> <curated_values>
2.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.5324   -0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  6
 28 32  1  0
 28 33  1  0
M  END
> <activity_id>
18904127

> <molregno>
1966839

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL3623150

> <full_mwt>
483.5

> <full_molformula>
C20H21F4N7OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)CC(F)(F)C1

> <curated_values>
3.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.5324   -0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
18904127

> <molregno>
1966839

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL3623150

> <full_mwt>
483.5

> <full_molformula>
C20H21F4N7OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)CC(F)(F)C1

> <curated_values>
3.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 34 37  0  0  1  0  0  0  0  0999 V2000
    3.2276   -3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -2.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    1.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758    2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    4.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    4.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3132    8.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    9.0751    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
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 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
  5 23  2  0
 23  2  1  0
 23 24  1  0
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 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 24  1  0
M  END
> <activity_id>
18904128

> <molregno>
1966851

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL3623162

> <full_mwt>
497.52

> <full_molformula>
C21H23F4N7OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@](C)(N)CC(F)(F)C1

> <curated_values>
14.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  1  0  0  0  0  0999 V2000
    3.2276   -3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -2.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    1.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758    2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    4.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    4.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    6.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    6.6062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    5.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1370    2.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -1.6110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -2.5281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
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 23  2  1  0
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 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 24  1  0
M  END
> <activity_id>
18904128

> <molregno>
1966851

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL3623162

> <full_mwt>
497.52

> <full_molformula>
C21H23F4N7OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@](C)(N)CC(F)(F)C1

> <curated_values>
14.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 43 46  0  0  0  0  0  0  0  0999 V2000
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   -5.3065   12.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303    8.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3229    8.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4490    7.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    6.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    5.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4147    6.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2057    9.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8107    7.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9690   12.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7753   12.3631    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3591   14.5498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  0
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 41 36  1  0
 30 42  1  0
 42  2  1  0
  2 43  1  0
M  END
> <activity_id>
15750592

> <molregno>
1968546

> <standard_relation>
=

> <pubmed_id>
26144347

> <chembl_id>
CHEMBL3628591

> <full_mwt>
621.66

> <full_molformula>
C29H31F4N5O4S

> <canonical_smiles>
CC(C)[C@](C)(NCc1ccc2ncccc2c1)c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1

> <curated_values>
3.49

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 43 46  0  0  0  0  0  0  0  0999 V2000
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   -5.3065   12.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3229    8.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490    7.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    7.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    6.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025    5.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1071   11.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0136   13.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  5 11  1  0
  5 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 18 21  1  0
 16 22  1  0
 15 23  1  0
  9 24  1  0
 24 25  1  0
 24 26  1  1
 24 27  1  0
 27 28  1  0
 27 29  1  0
  4 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 37  2  0
 36 35  2  0
 35 32  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 30 42  1  0
 42  2  1  0
  2 43  1  0
M  END
> <activity_id>
15750592

> <molregno>
1968546

> <standard_relation>
=

> <pubmed_id>
26144347

> <chembl_id>
CHEMBL3628591

> <full_mwt>
621.66

> <full_molformula>
C29H31F4N5O4S

> <canonical_smiles>
CC(C)[C@](C)(NCc1ccc2ncccc2c1)c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1

> <curated_values>
3.49

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 40 43  0  0  0  0  0  0  0  0999 V2000
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    8.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    7.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    7.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    6.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    6.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    9.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    7.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    9.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   10.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   10.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   11.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   13.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   13.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   12.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   12.3614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   14.5541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   11.8255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    9.6328    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    5.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    3.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   10.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   11.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   12.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   13.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  3  9  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 16 19  1  0
 14 20  1  0
 13 21  1  0
  7 22  1  0
 22 23  1  0
 22 24  1  1
 22 25  1  0
 25 26  1  0
 25 27  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 23  1  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 34 37  1  0
 36 35  1  0
 35 32  2  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 36  1  0
M  END
> <activity_id>
15750642

> <molregno>
1968892

> <standard_relation>
=

> <pubmed_id>
26144347

> <chembl_id>
CHEMBL3628934

> <full_mwt>
577.65

> <full_molformula>
C28H31F4N5O2S

> <canonical_smiles>
CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncsc3c2)C(C)C)nn1

> <curated_values>
2.26

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 40 43  0  0  0  0  0  0  0  0999 V2000
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    8.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    7.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    7.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    6.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    6.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    9.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    7.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    9.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   10.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   10.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   11.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   13.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   13.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   12.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   12.3614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   14.5541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   11.8255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    9.6328    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    5.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    3.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   10.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   11.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   12.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   13.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  3  9  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 16 19  1  0
 14 20  1  0
 13 21  1  0
  7 22  1  0
 22 23  1  0
 22 24  1  1
 22 25  1  0
 25 26  1  0
 25 27  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 23  1  1  0
  1 32  1  0
 32 33  1  0
 33 34  2  0
 34 37  1  0
 36 35  1  0
 35 32  2  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 36  1  0
M  END
> <activity_id>
15750642

> <molregno>
1968892

> <standard_relation>
=

> <pubmed_id>
26144347

> <chembl_id>
CHEMBL3628934

> <full_mwt>
577.65

> <full_molformula>
C28H31F4N5O2S

> <canonical_smiles>
CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncsc3c2)C(C)C)nn1

> <curated_values>
2.26

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 44 48  0  0  0  0  0  0  0  0999 V2000
   -2.9660   13.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   12.6994    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629   12.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    8.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    7.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    7.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    6.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    6.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    9.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    7.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    9.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   10.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   10.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   11.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   13.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   13.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   12.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   12.3614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   14.5541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   11.8255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    9.6328    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   10.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    3.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    3.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    0.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   11.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595   13.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320    1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    1.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  6 12  1  0
  6 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 19 22  1  0
 17 23  1  0
 16 24  1  0
 10 25  1  0
 25 26  1  0
 25 27  1  6
 25 28  1  0
  5 29  1  0
 26  4  1  0
  4 30  1  0
 30 31  1  0
 31 32  2  0
 32 35  1  0
 34 33  1  0
 33 30  2  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 34  1  0
 29 39  1  0
 39  2  1  0
  2 40  1  0
 28 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 28  1  0
M  END
> <activity_id>
15751242

> <molregno>
1968897

> <standard_relation>
=

> <pubmed_id>
26144347

> <chembl_id>
CHEMBL3628939

> <full_mwt>
653.72

> <full_molformula>
C29H31F4N5O4S2

> <canonical_smiles>
C[C@@](NCc1ccc2ncsc2c1)(c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1)C1CCCC1

> <curated_values>
6.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 44 48  0  0  0  0  0  0  0  0999 V2000
   -2.9660   13.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   12.6994    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629   12.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    8.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    7.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    7.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    6.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    6.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    9.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    7.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    9.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   10.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   10.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   11.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   13.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   13.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   12.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   12.3614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   14.5541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   11.8255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    9.6328    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   10.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    3.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    3.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    0.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   11.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595   13.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320    1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    1.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  6 12  1  0
  6 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 19 22  1  0
 17 23  1  0
 16 24  1  0
 10 25  1  0
 25 26  1  0
 25 27  1  6
 25 28  1  0
  5 29  1  0
 26  4  1  0
  4 30  1  0
 30 31  1  0
 31 32  2  0
 32 35  1  0
 34 33  1  0
 33 30  2  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 34  1  0
 29 39  1  0
 39  2  1  0
  2 40  1  0
 28 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 28  1  0
M  END
> <activity_id>
15751242

> <molregno>
1968897

> <standard_relation>
=

> <pubmed_id>
26144347

> <chembl_id>
CHEMBL3628939

> <full_mwt>
653.72

> <full_molformula>
C29H31F4N5O4S2

> <canonical_smiles>
C[C@@](NCc1ccc2ncsc2c1)(c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1)C1CCCC1

> <curated_values>
6.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 40 43  0  0  0  0  0  0  0  0999 V2000
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    8.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    7.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    7.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    6.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    6.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    9.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    7.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    9.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   10.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   10.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   11.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   13.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   13.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   12.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   12.3614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   14.5541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   11.8255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    9.6328    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   10.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   11.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   12.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   13.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    5.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    3.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  3  9  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 16 19  1  0
 14 20  1  0
 13 21  1  0
  7 22  1  0
 22 23  1  0
 22 24  1  1
 22 25  1  0
  2 26  1  0
 23  1  1  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 29 32  1  0
 31 30  1  0
 30 27  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  2  0
 26 36  1  0
 36 37  1  0
 37 38  1  0
 25 39  1  0
 25 40  1  0
M  END
> <activity_id>
15750619

> <molregno>
1968901

> <standard_relation>
=

> <pubmed_id>
26144347

> <chembl_id>
CHEMBL3628942

> <full_mwt>
561.58

> <full_molformula>
C27H31F4N7O2

> <canonical_smiles>
CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccn3nccc3n2)C(C)C)nn1

> <curated_values>
15.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 40 43  0  0  0  0  0  0  0  0999 V2000
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    8.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    7.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    7.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    6.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    6.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    9.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    7.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    9.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   10.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   10.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   11.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   13.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   13.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   12.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   12.3614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   14.5541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   11.8255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    9.6328    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   11.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   12.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   13.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    5.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    3.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  3  9  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 16 19  1  0
 14 20  1  0
 13 21  1  0
  7 22  1  0
 22 23  1  0
 22 24  1  1
 22 25  1  0
  2 26  1  0
 23  1  1  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 29 32  1  0
 31 30  1  0
 30 27  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  2  0
 26 36  1  0
 36 37  1  0
 37 38  1  0
 25 39  1  0
 25 40  1  0
M  END
> <activity_id>
15750619

> <molregno>
1968901

> <standard_relation>
=

> <pubmed_id>
26144347

> <chembl_id>
CHEMBL3628942

> <full_mwt>
561.58

> <full_molformula>
C27H31F4N7O2

> <canonical_smiles>
CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccn3nccc3n2)C(C)C)nn1

> <curated_values>
15.1

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 42 46  0  0  0  0  0  0  0  0999 V2000
   -2.3300    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    8.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    7.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    7.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    6.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    6.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    9.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    7.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    9.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   10.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   10.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   11.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   13.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   13.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   12.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   12.3614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   14.5541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9362   10.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    3.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    3.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    1.4846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    1.5186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    0.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   11.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   12.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   13.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320    1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    1.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  3  9  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 16 19  1  0
 14 20  1  0
 13 21  1  0
  7 22  1  0
 22 23  1  0
 22 24  1  6
 22 25  1  0
  2 26  1  0
 23  1  1  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 29 32  1  0
 31 30  1  0
 30 27  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  2  0
 26 36  1  0
 36 37  1  0
 37 38  1  0
 25 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 25  1  0
M  END
> <activity_id>
15750623

> <molregno>
1968902

> <standard_relation>
=

> <pubmed_id>
26144347

> <chembl_id>
CHEMBL3628943

> <full_mwt>
587.62

> <full_molformula>
C29H33F4N7O2

> <canonical_smiles>
CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccn3nccc3n2)C2CCCC2)nn1

> <curated_values>
2.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 42 46  0  0  0  0  0  0  0  0999 V2000
   -2.3300    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    8.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    7.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    7.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1562    6.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    6.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    9.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    7.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    9.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   10.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   10.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   11.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   13.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   13.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   12.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   12.3614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   14.5541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   11.8255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    9.6328    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662    3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   10.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    3.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    3.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191    1.4846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858    1.5186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    0.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   11.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   12.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   13.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320    1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    1.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  3  9  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 16 19  1  0
 14 20  1  0
 13 21  1  0
  7 22  1  0
 22 23  1  0
 22 24  1  6
 22 25  1  0
  2 26  1  0
 23  1  1  0
  1 27  1  0
 27 28  1  0
 28 29  2  0
 29 32  1  0
 31 30  1  0
 30 27  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  2  0
 26 36  1  0
 36 37  1  0
 37 38  1  0
 25 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 25  1  0
M  END
> <activity_id>
15750623

> <molregno>
1968902

> <standard_relation>
=

> <pubmed_id>
26144347

> <chembl_id>
CHEMBL3628943

> <full_mwt>
587.62

> <full_molformula>
C29H33F4N7O2

> <canonical_smiles>
CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccn3nccc3n2)C2CCCC2)nn1

> <curated_values>
2.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    3.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353    3.1572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947    3.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    4.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  7  2  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 12 20  1  0
 20 21  1  0
 18 22  2  0
M  END
> <activity_id>
15772069

> <molregno>
1970505

> <standard_relation>
=

> <pubmed_id>
26509551

> <chembl_id>
CHEMBL3633248

> <full_mwt>
321.36

> <full_molformula>
C14H15N3O4S

> <canonical_smiles>
COc1ccc(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c(OC)c1

> <curated_values>
0.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    3.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    5.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947    3.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353    3.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    6.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    7.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    8.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  7  2  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 12 20  1  0
 20 21  1  0
 18 22  2  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
M  END
> <activity_id>
15772070

> <molregno>
1970506

> <standard_relation>
=

> <pubmed_id>
26509551

> <chembl_id>
CHEMBL3633249

> <full_mwt>
364.43

> <full_molformula>
C16H20N4O4S

> <canonical_smiles>
COc1ccc(-c2cc(=O)[nH]c(=S)n2CC(=O)NCCN)c(OC)c1

> <curated_values>
1.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    4.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947    3.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  7  2  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 12 20  1  0
 20 21  1  0
M  END
> <activity_id>
15772068

> <molregno>
1970507

> <standard_relation>
=

> <pubmed_id>
26509551

> <chembl_id>
CHEMBL3633250

> <full_mwt>
307.38

> <full_molformula>
C14H17N3O3S

> <canonical_smiles>
COc1ccc(-c2cc(=O)[nH]c(=S)n2CCN)c(OC)c1

> <curated_values>
3.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    4.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947    3.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  7  2  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 12 20  1  0
 20 21  1  0
M  END
> <activity_id>
15772067

> <molregno>
1970508

> <standard_relation>
=

> <pubmed_id>
26509551

> <chembl_id>
CHEMBL3633251

> <full_mwt>
308.36

> <full_molformula>
C14H16N2O4S

> <canonical_smiles>
COc1ccc(-c2cc(=O)[nH]c(=S)n2CCO)c(OC)c1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    5.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    7.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    5.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947    3.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  7  2  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 12 23  1  0
 23 24  1  0
M  END
> <activity_id>
15772066

> <molregno>
1970716

> <standard_relation>
=

> <pubmed_id>
26509551

> <chembl_id>
CHEMBL3633457

> <full_mwt>
350.44

> <full_molformula>
C17H22N2O4S

> <canonical_smiles>
COc1ccc(-c2cc(=O)[nH]c(=S)n2CCOC(C)C)c(OC)c1

> <curated_values>
26.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    3.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353    3.1572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    4.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    5.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342    5.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  7  2  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 11 21  1  0
 21 22  1  0
M  END
> <activity_id>
15772071

> <molregno>
1970718

> <standard_relation>
=

> <pubmed_id>
26509551

> <chembl_id>
CHEMBL3633459

> <full_mwt>
321.36

> <full_molformula>
C14H15N3O4S

> <canonical_smiles>
COc1ccc(OC)c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c1

> <curated_values>
1.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  5 11  2  0
  7 12  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 14 19  1  0
 17 21  1  0
  9 13  1  0
  2 10  1  0
M  END
> <activity_id>
15772072

> <molregno>
1970719

> <standard_relation>
=

> <pubmed_id>
26509551

> <chembl_id>
CHEMBL3633460

> <full_mwt>
325.78

> <full_molformula>
C13H12ClN3O3S

> <canonical_smiles>
COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O

> <curated_values>
1.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
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 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 26  1  0
 23 30  1  0
M  END
> <activity_id>
15774067

> <molregno>
1971646

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634378

> <full_mwt>
422.42

> <full_molformula>
C18H21F3N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)(F)F)n1

> <curated_values>
26.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 26  1  0
 23 30  1  0
M  END
> <activity_id>
15774068

> <molregno>
1971647

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634379

> <full_mwt>
421.43

> <full_molformula>
C19H22F3N7O

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)(F)F)n1

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 26  1  0
 23 30  1  0
M  END
> <activity_id>
15774069

> <molregno>
1971648

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634380

> <full_mwt>
439.47

> <full_molformula>
C18H20F3N7OS

> <canonical_smiles>
Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)(F)F)n1

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 26 27  1  0
 26 28  1  0
 25 26  1  0
 23 29  1  0
M  END
> <activity_id>
15774071

> <molregno>
1971649

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634381

> <full_mwt>
404.43

> <full_molformula>
C18H22F2N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)F)n1

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 26 27  1  0
 26 28  1  0
 25 26  1  0
 23 29  1  0
M  END
> <activity_id>
15774072

> <molregno>
1971650

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634382

> <full_mwt>
403.44

> <full_molformula>
C19H23F2N7O

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C(F)F)n1

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138   -1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
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  2  3  1  0
  3  4  2  0
  5  6  2  0
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  8  9  2  0
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 12 13  1  0
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 15 16  1  0
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 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 26 27  1  0
 26 28  1  0
 25 26  1  0
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M  END
> <activity_id>
15774073

> <molregno>
1971651

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634383

> <full_mwt>
421.48

> <full_molformula>
C18H21F2N7OS

> <canonical_smiles>
Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)F)n1

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2386   -2.1237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326   -2.1024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 26 27  1  0
 26 28  1  0
 25 26  1  0
 23 29  1  0
 15 30  1  0
 15 31  1  0
M  END
> <activity_id>
15774074

> <molregno>
1971652

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634384

> <full_mwt>
440.4

> <full_molformula>
C18H20F4N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CC(F)(F)CC[C@@H]4N)nc23)c(C(F)F)n1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2386   -2.1237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326   -2.1024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 26 27  1  0
 26 28  1  0
 25 26  1  0
 23 29  1  0
 15 30  1  0
 15 31  1  0
M  END
> <activity_id>
15774075

> <molregno>
1971770

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634501

> <full_mwt>
440.4

> <full_molformula>
C18H20F4N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CC(F)(F)CC[C@@H]4N)nn23)c(C(F)F)n1

> <curated_values>
31.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  1  0
 25 27  1  0
 24 25  1  0
 22 28  1  0
 25 29  1  0
M  END
> <activity_id>
15774076

> <molregno>
1971771

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634502

> <full_mwt>
408.39

> <full_molformula>
C17H19F3N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(C(F)(F)F)n1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5133    0.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  1  0
 25 27  1  0
 24 25  1  0
 22 28  1  0
 25 29  1  0
M  END
> <activity_id>
15774077

> <molregno>
1971772

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634503

> <full_mwt>
408.39

> <full_molformula>
C17H19F3N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  1  0
 25 27  1  0
 24 25  1  0
 22 28  1  0
 25 29  1  0
M  END
> <activity_id>
15774078

> <molregno>
1971773

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634504

> <full_mwt>
407.4

> <full_molformula>
C18H20F3N7O

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)(F)F)n1

> <curated_values>
32.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    4.3893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    2.7193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7071    3.1972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  1  0
 25 27  1  0
 24 25  1  0
 22 28  1  0
 25 29  1  0
M  END
> <activity_id>
15774079

> <molregno>
1971774

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634505

> <full_mwt>
425.44

> <full_molformula>
C17H18F3N7OS

> <canonical_smiles>
Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCNC4)nc23)c(C(F)(F)F)n1

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  1  0
 25 27  1  0
 24 25  1  0
 22 28  1  0
M  END
> <activity_id>
15774080

> <molregno>
1971775

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634506

> <full_mwt>
390.4

> <full_molformula>
C17H20F2N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(C(F)F)n1

> <curated_values>
8.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  1  0
 25 27  1  0
 24 25  1  0
 22 28  1  0
M  END
> <activity_id>
15774081

> <molregno>
1971776

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634507

> <full_mwt>
390.4

> <full_molformula>
C17H20F2N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCNC4)nn23)c(C(F)F)n1

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  1  0
 25 27  1  0
 24 25  1  0
 22 28  1  0
M  END
> <activity_id>
15774082

> <molregno>
1971777

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634508

> <full_mwt>
389.41

> <full_molformula>
C18H21F2N7O

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCNC4)nn23)c(C(F)F)n1

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 25 26  1  0
 25 27  1  0
 24 25  1  0
 22 28  1  0
M  END
> <activity_id>
15774083

> <molregno>
1971778

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634509

> <full_mwt>
407.45

> <full_molformula>
C17H19F2N7OS

> <canonical_smiles>
Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCNC4)nc23)c(C(F)F)n1

> <curated_values>
25.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6062    1.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914   -1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3769   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1400   -0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  2 10  1  0
 11 10  1  6
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  1  0
 20 22  1  0
 19 20  1  0
 17 23  1  0
 11 24  1  0
 24 25  1  0
 11 26  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 26 27  1  0
M  END
> <activity_id>
15774084

> <molregno>
1971779

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634510

> <full_mwt>
404.43

> <full_molformula>
C18H22F2N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCCNC4)nc23)c(C(F)F)n1

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    4.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    2.7215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6062    1.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914   -1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3769   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1400   -0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  1  0
 20 22  1  0
 19 20  1  0
 17 23  1  0
 11 24  1  0
 24 25  1  0
 11 26  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 26 27  1  0
M  END
> <activity_id>
15774085

> <molregno>
1971780

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634511

> <full_mwt>
404.43

> <full_molformula>
C18H22F2N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCCNC4)nn23)c(C(F)F)n1

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    4.0906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 25 27  1  0
M  END
> <activity_id>
15774086

> <molregno>
1971781

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634512

> <full_mwt>
388.86

> <full_molformula>
C17H21ClN8O

> <canonical_smiles>
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(Cl)n1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    4.0906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 25 27  1  0
M  END
> <activity_id>
15774087

> <molregno>
1971782

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634513

> <full_mwt>
388.86

> <full_molformula>
C17H21ClN8O

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(Cl)n1

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    4.0906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 25 27  1  0
M  END
> <activity_id>
15774088

> <molregno>
1971783

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634514

> <full_mwt>
387.88

> <full_molformula>
C18H22ClN7O

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(Cl)n1

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138   -1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    4.0906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 25 27  1  0
M  END
> <activity_id>
15774089

> <molregno>
1971883

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634613

> <full_mwt>
405.92

> <full_molformula>
C17H20ClN7OS

> <canonical_smiles>
Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(Cl)n1

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074    3.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 27 28  3  0
 25 27  1  0
M  END
> <activity_id>
15774091

> <molregno>
1971884

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634614

> <full_mwt>
379.43

> <full_molformula>
C18H21N9O

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C#N)n1

> <curated_values>
31.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    6.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074    3.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 11 10  1  6
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  6
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 27 28  3  0
 25 27  1  0
M  END
> <activity_id>
15774092

> <molregno>
1971885

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634615

> <full_mwt>
378.44

> <full_molformula>
C19H22N8O

> <canonical_smiles>
Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(C#N)n1

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    2.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5385    4.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    7.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074    3.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
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 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 27 28  3  0
 25 27  1  0
M  END
> <activity_id>
15774093

> <molregno>
1971886

> <standard_relation>
=

> <pubmed_id>
26403930

> <chembl_id>
CHEMBL3634616

> <full_mwt>
396.48

> <full_molformula>
C18H20N8OS

> <canonical_smiles>
Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C#N)n1

> <curated_values>
26.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    7.1461   -2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    4.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    6.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    6.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    5.4691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    8.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805    9.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   10.8182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    9.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    8.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
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 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
M  END
> <activity_id>
15770908

> <molregno>
1972033

> <standard_relation>
=

> <pubmed_id>
26459208

> <chembl_id>
CHEMBL3634761

> <full_mwt>
374.45

> <full_molformula>
C20H22N8

> <canonical_smiles>
CCn1cc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)cn1

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    6.4437   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1743    3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0352    6.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5932    9.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    8.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
M  END
> <activity_id>
15770908

> <molregno>
1972033

> <standard_relation>
=

> <pubmed_id>
26459208

> <chembl_id>
CHEMBL3634761

> <full_mwt>
374.45

> <full_molformula>
C20H22N8

> <canonical_smiles>
CCn1cc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)cn1

> <curated_values>
0.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.2276   -3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -2.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    1.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758    2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    4.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3613    8.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3436   10.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    8.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    9.0751    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2707   -2.6386    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  7  9  1  0
  9 10  1  0
 10 11  2  0
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 13  9  2  0
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 16 17  1  0
 16 18  1  0
 18 19  2  0
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 21 22  1  0
  5 23  2  0
 23  2  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 24  1  0
M  END
> <activity_id>
18904126

> <molregno>
1981456

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL3648675

> <full_mwt>
465.51

> <full_molformula>
C20H22F3N7OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(N)C(F)C1

> <curated_values>
6.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.2276   -3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -2.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1594    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758    2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    4.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    4.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    6.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    6.6062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3613    8.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3132    8.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    9.0751    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
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 13  9  2  0
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 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
  5 23  2  0
 23  2  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 24  1  0
M  END
> <activity_id>
18904126

> <molregno>
1981456

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL3648675

> <full_mwt>
465.51

> <full_molformula>
C20H22F3N7OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(N)C(F)C1

> <curated_values>
6.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  1  0  0  0  0  0999 V2000
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    3.9850    1.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2758    2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    4.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    4.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    6.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    6.6062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897    1.8259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
  5 23  2  0
 23  2  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 24  1  0
M  END
> <activity_id>
18904125

> <molregno>
1981461

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL3648680

> <full_mwt>
465.51

> <full_molformula>
C20H22F3N7OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1

> <curated_values>
7.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  1  0  0  0  0  0999 V2000
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    3.7923   -2.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8551   -0.6517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
  5 23  2  0
 23  2  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 24  1  0
M  END
> <activity_id>
18904125

> <molregno>
1981461

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL3648680

> <full_mwt>
465.51

> <full_molformula>
C20H22F3N7OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1

> <curated_values>
7.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 33 36  0  0  1  0  0  0  0  0999 V2000
    3.9660    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5273    8.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2858    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0
 18 22  1  0
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 23 25  1  0
 25 26  2  0
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 28 22  1  0
 28 29  1  0
 12 30  1  0
 30 31  2  0
 31 32  1  0
 32 11  1  0
 32 33  1  0
M  END
> <activity_id>
18904129

> <molregno>
1981506

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL3648724

> <full_mwt>
477.54

> <full_molformula>
C21H25F2N7O2S

> <canonical_smiles>
CO[C@@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@H]1N

> <curated_values>
0.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  1  0  0  0  0  0999 V2000
    3.9660    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2930    9.1721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4498    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
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 13 14  1  0
 14 15  2  0
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 28 22  1  0
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 30 31  2  0
 31 32  1  0
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 32 33  1  0
M  END
> <activity_id>
18904129

> <molregno>
1981506

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL3648724

> <full_mwt>
477.54

> <full_molformula>
C21H25F2N7O2S

> <canonical_smiles>
CO[C@@H]1CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CC[C@H]1N

> <curated_values>
0.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -7.1443   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4524    0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173   -0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6754    1.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  6  1  0
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 16 17  1  0
 17 18  2  0
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 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 19  1  0
M  END
> <activity_id>
18107299

> <molregno>
1987927

> <standard_relation>
=

> <pubmed_id>
29298069

> <chembl_id>
CHEMBL3655081

> <full_mwt>
323.42

> <full_molformula>
C14H21N5O2S

> <canonical_smiles>
CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    0.1975    1.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    2.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751    2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  4  7  2  0
  4  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
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 12 14  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
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 15 14  1  0
 14 16  2  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 19  1  0
M  END
> <activity_id>
18107299

> <molregno>
1987927

> <standard_relation>
=

> <pubmed_id>
29298069

> <chembl_id>
CHEMBL3655081

> <full_mwt>
323.42

> <full_molformula>
C14H21N5O2S

> <canonical_smiles>
CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1

> <curated_values>
16.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 24 27  0  0  1  0  0  0  0  0999 V2000
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    2.6003   -1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9812    1.0448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  3  1  0
  5  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 12  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 16  1  0
 24 20  2  0
M  END
> <activity_id>
18107301

> <molregno>
1987932

> <standard_relation>
=

> <pubmed_id>
29298069

> <chembl_id>
CHEMBL3655086

> <full_mwt>
351.43

> <full_molformula>
C15H21N5O3S

> <canonical_smiles>
CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CC2COC2)C1

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  1  0  0  0  0  0999 V2000
    2.6024   -2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2444   -0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  3  1  0
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  8  9  2  0
  8 10  2  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 12  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 16  1  0
 24 20  2  0
M  END
> <activity_id>
18107301

> <molregno>
1987932

> <standard_relation>
=

> <pubmed_id>
29298069

> <chembl_id>
CHEMBL3655086

> <full_mwt>
351.43

> <full_molformula>
C15H21N5O3S

> <canonical_smiles>
CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CC2COC2)C1

> <curated_values>
3.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 23 25  0  0  1  0  0  0  0  0999 V2000
    9.5482    6.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542    5.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2586    4.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2661    3.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9706    2.5511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9640    3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6877    0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3046   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0
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 12  9  1  0
 11 13  1  6
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 15  1  0
 23 19  2  0
M  END
> <activity_id>
18107298

> <molregno>
1991744

> <standard_relation>
=

> <pubmed_id>
29298069

> <chembl_id>
CHEMBL3658860

> <full_mwt>
336.46

> <full_molformula>
C16H24N4O2S

> <canonical_smiles>
CCCCS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  1  0  0  0  0  0999 V2000
    9.5482    6.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542    5.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2586    4.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2661    3.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9640    3.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12  9  1  0
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 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 15  1  0
 23 19  2  0
M  END
> <activity_id>
18107298

> <molregno>
1991744

> <standard_relation>
=

> <pubmed_id>
29298069

> <chembl_id>
CHEMBL3658860

> <full_mwt>
336.46

> <full_molformula>
C16H24N4O2S

> <canonical_smiles>
CCCCS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1

> <curated_values>
23.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 38 43  0  0  0  0  0  0  0  0999 V2000
   10.1352   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960   -0.7561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0314    1.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1202    1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14  2  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 25  2  0
 31 32  1  0
 32 33  1  0
 33 24  2  0
 33 34  1  0
 34 21  1  0
 34 35  2  0
 20 36  2  0
 36 16  1  0
 36 37  1  0
 37 38  1  0
M  END
> <activity_id>
18167381

> <molregno>
2003079

> <standard_relation>
=

> <pubmed_id>
28626519

> <chembl_id>
CHEMBL3670082

> <full_mwt>
527.65

> <full_molformula>
C29H29N5O3S

> <canonical_smiles>
Cn1cc(-c2cccc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccncn2)c1=O

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 43  0  0  0  0  0  0  0  0999 V2000
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    9.0960   -0.7561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938    2.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    5.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    5.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9456    1.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6 14  1  0
 14  2  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 25 26  1  0
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 27 30  1  0
 30 31  1  0
 31 25  2  0
 31 32  1  0
 32 33  1  0
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 33 34  1  0
 34 21  1  0
 34 35  2  0
 20 36  2  0
 36 16  1  0
 36 37  1  0
 37 38  1  0
M  END
> <activity_id>
18167381

> <molregno>
2003079

> <standard_relation>
=

> <pubmed_id>
28626519

> <chembl_id>
CHEMBL3670082

> <full_mwt>
527.65

> <full_molformula>
C29H29N5O3S

> <canonical_smiles>
Cn1cc(-c2cccc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccncn2)c1=O

> <curated_values>
1.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 44 50  0  0  0  0  0  0  0  0999 V2000
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   11.6642   -9.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6717   -8.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3765   -7.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0737   -8.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0661   -9.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3817   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6833   -5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6885   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921   -3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -1.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7969   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 44  2  0
 44  8  1  0
M  END
> <activity_id>
18167383

> <molregno>
2003085

> <standard_relation>
=

> <pubmed_id>
28626519

> <chembl_id>
CHEMBL3670088

> <full_mwt>
593.73

> <full_molformula>
C34H39N7O3

> <canonical_smiles>
CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 44 50  0  0  0  0  0  0  0  0999 V2000
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 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 30  2  0
 35 36  1  0
 36 37  2  0
 37 29  1  0
 37 38  1  0
 38 26  1  0
 38 39  2  0
 25 40  2  0
 40 21  1  0
 40 41  1  0
 41 42  1  0
 11 43  1  0
 43 44  2  0
 44  8  1  0
M  END
> <activity_id>
18167383

> <molregno>
2003085

> <standard_relation>
=

> <pubmed_id>
28626519

> <chembl_id>
CHEMBL3670088

> <full_mwt>
593.73

> <full_molformula>
C34H39N7O3

> <canonical_smiles>
CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1

> <curated_values>
1.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 45 51  0  0  0  0  0  0  0  0999 V2000
   10.3553  -11.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3614  -10.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6642   -9.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6717   -8.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3765   -7.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0737   -8.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0661   -9.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3817   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6833   -5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6885   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921   -3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -1.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960   -0.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.4938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    2.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1352    1.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -4.9525    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    2.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257    2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7073    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0904   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0852   -5.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 13  1  0
 19 20  2  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  2  0
 36 37  1  0
 37 38  2  0
 38 30  1  0
 38 39  1  0
 39 27  1  0
 39 40  2  0
 26 41  2  0
 41 21  1  0
 41 42  1  0
 42 43  1  0
 11 44  1  0
 44 45  2  0
 45  8  1  0
M  END
> <activity_id>
18167385

> <molregno>
2003091

> <standard_relation>
=

> <pubmed_id>
28626519

> <chembl_id>
CHEMBL3670094

> <full_mwt>
611.72

> <full_molformula>
C34H38FN7O3

> <canonical_smiles>
CN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 45 51  0  0  0  0  0  0  0  0999 V2000
   10.3553  -11.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3614  -10.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6642   -9.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6717   -8.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3765   -7.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0737   -8.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0661   -9.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3817   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6833   -5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6885   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921   -3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3942   -1.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960   -0.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.4938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    2.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1352    1.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -4.9525    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    2.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257    2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7073    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0904   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0852   -5.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 13  1  0
 19 20  2  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  2  0
 36 37  1  0
 37 38  2  0
 38 30  1  0
 38 39  1  0
 39 27  1  0
 39 40  2  0
 26 41  2  0
 41 21  1  0
 41 42  1  0
 42 43  1  0
 11 44  1  0
 44 45  2  0
 45  8  1  0
M  END
> <activity_id>
18167385

> <molregno>
2003091

> <standard_relation>
=

> <pubmed_id>
28626519

> <chembl_id>
CHEMBL3670094

> <full_mwt>
611.72

> <full_molformula>
C34H38FN7O3

> <canonical_smiles>
CN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1

> <curated_values>
1.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 48 55  0  0  0  0  0  0  0  0999 V2000
   10.1352   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960   -0.7561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938    2.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    5.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    5.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    2.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    5.9801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    7.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    8.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    7.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    5.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    8.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    9.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210    9.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    7.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1352    1.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8257    2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7073    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9456    1.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
  6 24  1  0
 24  2  1  0
 24 25  2  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  2  0
 41 42  1  0
 42 43  2  0
 43 35  1  0
 43 44  1  0
 44 32  1  0
 44 45  2  0
 31 46  2  0
 46 26  1  0
 46 47  1  0
 47 48  1  0
M  END
> <activity_id>
18167386

> <molregno>
2003092

> <standard_relation>
>

> <pubmed_id>
28626519

> <chembl_id>
CHEMBL3670095

> <full_mwt>
653.76

> <full_molformula>
C36H40FN7O4

> <canonical_smiles>
Cn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 48 55  0  0  0  0  0  0  0  0999 V2000
   10.1352   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960   -0.7561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938    2.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    5.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    5.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    2.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    5.9801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    7.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    8.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    7.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    5.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    8.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    9.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210    9.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    7.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0959    0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1352    1.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8257    2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7073    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
  6 24  1  0
 24  2  1  0
 24 25  2  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  2  0
 41 42  1  0
 42 43  2  0
 43 35  1  0
 43 44  1  0
 44 32  1  0
 44 45  2  0
 31 46  2  0
 46 26  1  0
 46 47  1  0
 47 48  1  0
M  END
> <activity_id>
18167386

> <molregno>
2003092

> <standard_relation>
>

> <pubmed_id>
28626519

> <chembl_id>
CHEMBL3670095

> <full_mwt>
653.76

> <full_molformula>
C36H40FN7O4

> <canonical_smiles>
Cn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O

> <curated_values>
10.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 48 55  0  0  0  0  0  0  0  0999 V2000
   10.1352   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960   -0.7561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938    2.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    5.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    5.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    2.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    5.9801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    7.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    8.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0108    5.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    8.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    9.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0959    0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1352    1.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8881    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1202    1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
  6 24  1  0
 24  2  1  0
 24 25  2  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 35  2  0
 41 42  1  0
 42 43  1  0
 43 34  2  0
 43 44  1  0
 44 31  1  0
 44 45  2  0
 30 46  2  0
 46 26  1  0
 46 47  1  0
 47 48  1  0
M  END
> <activity_id>
18167382

> <molregno>
2003137

> <standard_relation>
=

> <pubmed_id>
28626519

> <chembl_id>
CHEMBL3670139

> <full_mwt>
666.85

> <full_molformula>
C37H42N6O4S

> <canonical_smiles>
Cn1cc(-c2cccc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 48 55  0  0  0  0  0  0  0  0999 V2000
   10.1352   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960   -0.7561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938    2.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    5.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    5.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0184    7.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    5.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    8.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8881    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1202    1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 13  8  1  0
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 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
  6 24  1  0
 24  2  1  0
 24 25  2  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 35  2  0
 41 42  1  0
 42 43  1  0
 43 34  2  0
 43 44  1  0
 44 31  1  0
 44 45  2  0
 30 46  2  0
 46 26  1  0
 46 47  1  0
 47 48  1  0
M  END
> <activity_id>
18167382

> <molregno>
2003137

> <standard_relation>
=

> <pubmed_id>
28626519

> <chembl_id>
CHEMBL3670139

> <full_mwt>
666.85

> <full_molformula>
C37H42N6O4S

> <canonical_smiles>
Cn1cc(-c2cccc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O

> <curated_values>
1.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  1  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -3.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969   -1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438    0.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2122    2.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    3.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659    5.2807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271    3.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5655    3.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    6.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    5.4007    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    7.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192    9.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    7.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040    7.8488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 23  1  0
 29 30  1  0
M  END
> <activity_id>
18904117

> <molregno>
2009345

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL3676285

> <full_mwt>
430.48

> <full_molformula>
C20H20F2N6OS

> <canonical_smiles>
Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  1  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -3.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2066    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2122    2.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    3.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659    5.2807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271    3.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5858    6.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    5.4007    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    7.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192    9.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    7.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5040    7.8488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 23  1  0
 29 30  1  0
M  END
> <activity_id>
18904117

> <molregno>
2009345

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL3676285

> <full_mwt>
430.48

> <full_molformula>
C20H20F2N6OS

> <canonical_smiles>
Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1

> <curated_values>
3.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.5505    1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.6120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    3.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1177    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -3.7504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -4.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368   -4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980   -3.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -3.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8505   -3.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8519   -4.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0992   -5.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -5.2324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336   -3.1593    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -4.9570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311   -4.3592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 22 17  1  0
 19 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <activity_id>
16780432

> <molregno>
2010925

> <standard_relation>
<

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3677849

> <full_mwt>
515.54

> <full_molformula>
C23H16F3N5O2S2

> <canonical_smiles>
Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.9010    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -3.7504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -4.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368   -4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980   -3.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -3.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8505   -3.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5336   -3.1593    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -4.9570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311   -4.3592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 17 12  1  0
 14 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
  4 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <activity_id>
16780428

> <molregno>
2015746

> <standard_relation>
>

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3682622

> <full_mwt>
449.48

> <full_molformula>
C20H14F3N3O2S2

> <canonical_smiles>
Cc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12

> <curated_values>
5.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.9456    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -3.7504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -4.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9368   -4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980   -3.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -3.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8505   -3.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8519   -4.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0992   -5.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -5.2324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336   -3.1593    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -4.9570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311   -4.3592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 13  1  0
 15 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
16780427

> <molregno>
2015747

> <standard_relation>
=

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3682623

> <full_mwt>
465.48

> <full_molformula>
C20H14F3N3O3S2

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.4920   -4.9570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331   -3.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5317   -4.3581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9010    0.4475    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -3.7504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8519   -4.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0992   -5.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -5.2324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 16  1  0
 18 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
M  END
> <activity_id>
16780429

> <molregno>
2015758

> <standard_relation>
>

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3682634

> <full_mwt>
514.35

> <full_molformula>
C19H11BrF3N3O2S2

> <canonical_smiles>
O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3Br)cccc2c1

> <curated_values>
5.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.9010    0.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1980   -3.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8505   -3.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8519   -4.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0992   -5.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -5.2324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4908   -4.9570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311   -4.3592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  8  1  0
 17 12  1  0
 14 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
  4 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <activity_id>
16780430

> <molregno>
2015773

> <standard_relation>
<

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3682649

> <full_mwt>
451.45

> <full_molformula>
C19H12F3N3O3S2

> <canonical_smiles>
O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3O)cccc2c1

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.9456    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 13  1  0
 15 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <activity_id>
16780425

> <molregno>
2015777

> <standard_relation>
=

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3682653

> <full_mwt>
459.45

> <full_molformula>
C22H16F3N3O3S

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ccncn3)ccc12

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 13  1  0
 15 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
16780420

> <molregno>
2015912

> <standard_relation>
=

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3682786

> <full_mwt>
465.48

> <full_molformula>
C20H14F3N3O3S2

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12

> <curated_values>
34.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.9456    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9368   -4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980   -3.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8505   -3.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8519   -4.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0992   -5.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -5.2324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336   -3.1593    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -4.9570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311   -4.3592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 13  1  0
 15 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
16780418

> <molregno>
2015967

> <standard_relation>
=

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3682841

> <full_mwt>
466.47

> <full_molformula>
C19H13F3N4O3S2

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1cnnc2cc(S(=O)(=O)Nc3nccs3)ccc12

> <curated_values>
36.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.9456    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1980   -3.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -3.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8505   -3.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8519   -4.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0992   -5.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326   -5.2324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336   -3.1593    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -4.9570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311   -4.3592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 13  1  0
 15 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
16780419

> <molregno>
2020712

> <standard_relation>
=

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3687538

> <full_mwt>
466.47

> <full_molformula>
C19H13F3N4O3S2

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12

> <curated_values>
31.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.9456    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -3.7504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8519   -4.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0992   -5.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4931   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5311   -4.3592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 13  1  0
 15 19  1  0
 19 20  2  0
 19 21  2  0
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 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
16780497

> <molregno>
2025368

> <standard_relation>
=

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3692148

> <full_mwt>
466.47

> <full_molformula>
C19H13F3N4O3S2

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)cnc12

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.9456    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
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 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  9  1  0
 19 14  1  0
 16 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <activity_id>
16780496

> <molregno>
2025369

> <standard_relation>
=

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3692149

> <full_mwt>
482.46

> <full_molformula>
C19H13F3N4O4S2

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1n[nH]c(=O)c2cc(S(=O)(=O)Nc3nccs3)ccc12

> <curated_values>
3.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  1  0  0  0  0  0999 V2000
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    1.0533   -4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -4.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -2.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -0.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    4.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    3.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    1.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.5574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    5.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993    5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093    7.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894    4.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519    5.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    3.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2875    3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8568    2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9375    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526    6.0269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -3.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -2.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -4.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  5  1  0
 18  8  1  0
 11 19  1  0
 19 20  3  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 24  2  0
  6 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <activity_id>
18244004

> <molregno>
2025673

> <standard_relation>
=

> <pubmed_id>
28005357

> <chembl_id>
CHEMBL3692450

> <full_mwt>
435.44

> <full_molformula>
C22H21N5O5

> <canonical_smiles>
CNC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#C[C@@](C)(O)c3cc(C)on3)cc1-2

> <curated_values>
7.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 33  0  0  1  0  0  0  0  0999 V2000
   -0.4916   -3.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460   -2.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565   -0.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5964    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034    5.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4814    3.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    6.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    7.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  2  1  0
 15 10  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 26  1  0
M  END
> <activity_id>
19142622

> <molregno>
2028819

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL3695564

> <full_mwt>
379.47

> <full_molformula>
C20H25N7O

> <canonical_smiles>
Cc1nc([C@@H]2CCOC2)c2c(N3CCc4c(c(C5CC5)nn4C)C3)ncnn12

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  1  0  0  0  0  0999 V2000
    7.4684   -1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479   -3.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3738   -4.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497   -5.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775   -6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -4.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -3.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9041   -2.1842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -2.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -4.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -5.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   -4.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3604   -6.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8437   -6.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7789   -5.2495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2308   -3.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475   -3.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2629   -5.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7021   -6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0108   -4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4496   -5.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 12  1  0
 23 24  2  0
 24 10  1  0
 20 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <activity_id>
18319953

> <molregno>
2038040

> <standard_relation>
=

> <pubmed_id>
28947940

> <chembl_id>
CHEMBL3704693

> <full_mwt>
495.65

> <full_molformula>
C27H38FN7O

> <canonical_smiles>
Cc1nc(-c2cn3c(n2)-c2cc([C@@H](C)N4CCN(C(C)(C)C)CC4)c(F)cc2OCC3)n(C(C)C)n1

> <curated_values>
13.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  1  0  0  0  0  0999 V2000
    7.4684   -1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479   -3.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3738   -4.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497   -5.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775   -6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -4.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -3.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    1.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9041   -2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2308   -3.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475   -3.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2629   -5.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4496   -5.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 12  1  0
 23 24  2  0
 24 10  1  0
 20 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <activity_id>
18319952

> <molregno>
2038045

> <standard_relation>
=

> <pubmed_id>
28947940

> <chembl_id>
CHEMBL3704698

> <full_mwt>
491.68

> <full_molformula>
C28H41N7O

> <canonical_smiles>
Cc1nc(-c2cn3c(n2)-c2cc([C@@H](C)N4CCN(C(C)(C)C)CC4)c(C)cc2OCC3)n(C(C)C)n1

> <curated_values>
14.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  1  0  0  0  0  0999 V2000
    7.4684   -1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479   -3.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3738   -4.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497   -5.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775   -6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -4.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -3.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    1.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695   -0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175   -2.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -3.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -2.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -4.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -5.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123   -4.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3604   -6.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8437   -6.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7789   -5.2495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2308   -3.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475   -3.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2629   -5.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7021   -6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0108   -4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4496   -5.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 12  1  0
 22 23  2  0
 23 10  1  0
 19 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <activity_id>
18319954

> <molregno>
2038048

> <standard_relation>
=

> <pubmed_id>
28947940

> <chembl_id>
CHEMBL3704701

> <full_mwt>
478.65

> <full_molformula>
C26H38N8O

> <canonical_smiles>
Cc1nc(-c2cn3c(n2)-c2cc([C@H](C)N4CCN(C(C)(C)C)CC4)ncc2OCC3)n(C(C)C)n1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8205    1.4361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8383    2.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1461    3.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4362    2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4185    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1108    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7462    3.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7774    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
 14 15  1  0
 11 14  1  0
  2  8  1  0
  1  4  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 22 23  2  0
 22 24  1  0
 17 23  1  0
 18 24  1  0
  1 20  1  0
 22 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <activity_id>
16390270

> <molregno>
2051787

> <standard_relation>
=

> <pubmed_id>
26455919

> <chembl_id>
CHEMBL3736508

> <full_mwt>
381.48

> <full_molformula>
C20H27N7O

> <canonical_smiles>
COC1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -3.6217    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    1.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -0.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8205    1.4361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8383    2.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1461    3.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4362    2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4185    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1108    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7462    3.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7774    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
 14 15  1  0
 11 14  1  0
  2  8  1  0
  1  4  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 22 23  2  0
 22 24  1  0
 17 23  1  0
 18 24  1  0
  1 20  1  0
 22 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
M  END
> <activity_id>
16390270

> <molregno>
2051787

> <standard_relation>
=

> <pubmed_id>
26455919

> <chembl_id>
CHEMBL3736508

> <full_mwt>
381.48

> <full_molformula>
C20H27N7O

> <canonical_smiles>
COC1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1

> <curated_values>
29.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    3.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    2.9790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603    4.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1763    2.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5395    3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5197    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6292    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6494    4.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    2.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    6.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    5.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    3.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6940    5.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717    4.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    6.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    5.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.3452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  1  5  1  0
  6 35  2  0
 35  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  1
 12 13  1  0
 13 14  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 14 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 13 23  2  0
  1 24  1  6
 24 25  1  0
 26 25  2  0
 27 26  1  0
 27 28  2  0
 28 29  1  0
 25 29  1  0
 28 30  1  0
 31 30  2  0
 32 31  1  0
 33 32  2  0
 27 33  1  0
 32 34  1  0
  4 35  1  0
M  END
> <activity_id>
16423138

> <molregno>
2055600

> <standard_relation>
=

> <pubmed_id>
26608551

> <chembl_id>
CHEMBL3746261

> <full_mwt>
482.56

> <full_molformula>
C26H31FN4O4

> <canonical_smiles>
CC(C)c1ccc(C(=O)O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Nc2nc3cc(F)ccc3[nH]2)cc1

> <curated_values>
2.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    3.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    2.9790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603    4.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1763    2.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5395    3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5197    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6292    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6494    4.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    2.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    6.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    5.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2414    3.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    5.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0969    6.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    5.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.3452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  1  5  1  0
  6 35  2  0
 35  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  1
 12 13  1  0
 13 14  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 14 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 13 23  2  0
  1 24  1  6
 24 25  1  0
 26 25  2  0
 27 26  1  0
 27 28  2  0
 28 29  1  0
 25 29  1  0
 28 30  1  0
 31 30  2  0
 32 31  1  0
 33 32  2  0
 27 33  1  0
 32 34  1  0
  4 35  1  0
M  END
> <activity_id>
16423138

> <molregno>
2055600

> <standard_relation>
=

> <pubmed_id>
26608551

> <chembl_id>
CHEMBL3746261

> <full_mwt>
482.56

> <full_molformula>
C26H31FN4O4

> <canonical_smiles>
CC(C)c1ccc(C(=O)O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Nc2nc3cc(F)ccc3[nH]2)cc1

> <curated_values>
2.3

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    4.2401   -2.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -2.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -3.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225    1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    2.6760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926    3.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    5.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604    5.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974    3.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6020    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    1.5144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861    5.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -2.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998   -3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054   -1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721   -2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0333   -3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278   -4.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611   -4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -3.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -0.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  1  5  1  0
  2  6  1  1
  6  7  1  0
  7  8  1  0
  9  8  1  0
  9 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 14  9  2  0
 14 15  1  0
 15  7  2  0
 12 16  1  0
  1 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  2  0
 22 29  2  0
 29 30  1  0
 30 19  2  0
 18 31  2  0
M  END
> <activity_id>
16423139

> <molregno>
2055602

> <standard_relation>
=

> <pubmed_id>
26608551

> <chembl_id>
CHEMBL3745922

> <full_mwt>
412.49

> <full_molformula>
C25H24N4O2

> <canonical_smiles>
Cc1ccc2[nH]c(N[C@H]3CNC[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)nc2c1

> <curated_values>
4.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    4.2401   -2.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -2.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -3.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225    1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    2.6760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926    3.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    5.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604    5.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974    3.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6020    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    1.5144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861    5.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -2.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998   -3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054   -1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721   -2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0333   -3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278   -4.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611   -4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -3.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -0.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  1  5  1  0
  2  6  1  1
  6  7  1  0
  7  8  1  0
  9  8  1  0
  9 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 14  9  2  0
 14 15  1  0
 15  7  2  0
 12 16  1  0
  1 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  2  0
 22 29  2  0
 29 30  1  0
 30 19  2  0
 18 31  2  0
M  END
> <activity_id>
16423139

> <molregno>
2055602

> <standard_relation>
=

> <pubmed_id>
26608551

> <chembl_id>
CHEMBL3745922

> <full_mwt>
412.49

> <full_molformula>
C25H24N4O2

> <canonical_smiles>
Cc1ccc2[nH]c(N[C@H]3CNC[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)nc2c1

> <curated_values>
4.8

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 39 44  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152   -0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117    2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261    3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    4.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876    7.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7470    7.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2304    6.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2424    5.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2699    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2837    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493    1.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -3.6114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401   -2.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145   -5.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -5.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293   -7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -6.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -5.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -4.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -5.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 14 15  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 21 14  1  0
 22 21  2  0
 11 22  1  0
 10 23  2  0
  8 24  1  0
 24 25  1  0
 26 25  1  0
  7 26  1  0
 25 27  1  0
 27 28  1  0
 29 28  2  0
 30 29  1  0
 31 30  2  0
 32 31  1  0
 33 32  2  0
 28 33  1  0
 27 34  2  0
  5 35  1  0
 36 35  1  0
  3 36  2  0
 36 37  1  0
 38 37  2  0
  1 38  1  0
  1 39  1  0
M  END
> <activity_id>
16423140

> <molregno>
2055604

> <standard_relation>
=

> <pubmed_id>
26608551

> <chembl_id>
CHEMBL3747556

> <full_mwt>
516.6

> <full_molformula>
C32H28N4O3

> <canonical_smiles>
Cc1ccc2[nH]c(N[C@H]3CN(C(=O)c4ccccc4)C[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)nc2c1

> <curated_values>
5.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 44  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152   -0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117    2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261    3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    4.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876    7.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7470    7.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2699    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6493    1.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -3.6114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401   -2.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145   -5.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -5.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293   -7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -6.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -5.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -4.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -5.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 14 15  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 21 14  1  0
 22 21  2  0
 11 22  1  0
 10 23  2  0
  8 24  1  0
 24 25  1  0
 26 25  1  0
  7 26  1  0
 25 27  1  0
 27 28  1  0
 29 28  2  0
 30 29  1  0
 31 30  2  0
 32 31  1  0
 33 32  2  0
 28 33  1  0
 27 34  2  0
  5 35  1  0
 36 35  1  0
  3 36  2  0
 36 37  1  0
 38 37  2  0
  1 38  1  0
  1 39  1  0
M  END
> <activity_id>
16423140

> <molregno>
2055604

> <standard_relation>
=

> <pubmed_id>
26608551

> <chembl_id>
CHEMBL3747556

> <full_mwt>
516.6

> <full_molformula>
C32H28N4O3

> <canonical_smiles>
Cc1ccc2[nH]c(N[C@H]3CN(C(=O)c4ccccc4)C[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)nc2c1

> <curated_values>
5.2

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152   -0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117    2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261    3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    4.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876    7.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7470    7.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2304    6.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2699    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2837    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -3.6114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401   -2.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -5.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -5.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991   -7.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811   -8.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.3452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145   -5.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 14 15  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 21 14  1  0
 22 21  2  0
 11 22  1  0
  8 23  1  0
 23 24  1  0
 25 24  1  0
  7 25  1  0
 26 37  2  0
 37 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  5 32  1  0
 33 32  1  0
  3 33  2  0
 33 34  1  0
 35 34  2  0
  1 35  1  0
  1 36  1  0
 24 37  1  0
M  END
> <activity_id>
16423141

> <molregno>
2055609

> <standard_relation>
=

> <pubmed_id>
26608551

> <chembl_id>
CHEMBL3747766

> <full_mwt>
502.59

> <full_molformula>
C29H31FN4O3

> <canonical_smiles>
CC(C)(C)OC(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@@H](OCc2ccc(-c3ccccc3)cc2)C1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152   -0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117    2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261    3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    4.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7842    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709    5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876    7.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7470    7.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2304    6.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2424    5.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2699    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6991   -7.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811   -8.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.3452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145   -5.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 14 15  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 21 14  1  0
 22 21  2  0
 11 22  1  0
  8 23  1  0
 23 24  1  0
 25 24  1  0
  7 25  1  0
 26 37  2  0
 37 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  5 32  1  0
 33 32  1  0
  3 33  2  0
 33 34  1  0
 35 34  2  0
  1 35  1  0
  1 36  1  0
 24 37  1  0
M  END
> <activity_id>
16423141

> <molregno>
2055609

> <standard_relation>
=

> <pubmed_id>
26608551

> <chembl_id>
CHEMBL3747766

> <full_mwt>
502.59

> <full_molformula>
C29H31FN4O3

> <canonical_smiles>
CC(C)(C)OC(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@@H](OCc2ccc(-c3ccccc3)cc2)C1

> <curated_values>
13.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.9420   -0.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556   -1.2334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    6.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206    8.1293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    8.1215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -1.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2918    5.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    6.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8205    1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0518    2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7834    3.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    2.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354    0.3376    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    8.7252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233   -2.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966   -3.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3855   -3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  1  0
  5  6  1  6
  8  7  1  0
  9  8  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 14 20  2  0
 15 17  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 17 21  1  0
 11 12  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 28 33  1  0
 11 27  1  0
 11 10  1  1
 23  5  1  0
  5  8  1  0
  8 34  1  0
 10  2  1  0
  2 35  1  0
 36 35  1  0
 37 36  1  0
 35 37  1  0
M  END
> <activity_id>
16422983

> <molregno>
2055723

> <standard_relation>
<

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3745752

> <full_mwt>
567.05

> <full_molformula>
C26H22ClF3N2O3S2

> <canonical_smiles>
C[C@@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F

> <curated_values>
1.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.9420   -0.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556   -1.2334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    6.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206    8.1293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    8.1215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -1.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982    3.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918    5.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    6.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    5.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    3.7588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205    1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518    2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    3.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    2.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354    0.3376    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    8.7252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233   -2.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966   -3.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3855   -3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  1  0
  5  6  1  6
  8  7  1  0
  9  8  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 14 20  2  0
 15 17  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 17 21  1  0
 11 12  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 28 33  1  0
 11 27  1  0
 11 10  1  1
 23  5  1  0
  5  8  1  0
  8 34  1  0
 10  2  1  0
  2 35  1  0
 36 35  1  0
 37 36  1  0
 35 37  1  0
M  END
> <activity_id>
16422983

> <molregno>
2055723

> <standard_relation>
<

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3745752

> <full_mwt>
567.05

> <full_molformula>
C26H22ClF3N2O3S2

> <canonical_smiles>
C[C@@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F

> <curated_values>
1.8

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    6.3556   -1.2334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    6.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206    8.1293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    8.1215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -1.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0102    6.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    5.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    3.7588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205    1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518    2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    3.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    2.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354    0.3376    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    8.7252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233   -2.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966   -3.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3855   -3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  1  0
  5  6  1  1
  8  7  1  0
  9  8  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 14 20  2  0
 15 17  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 17 21  1  0
 11 12  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 28 33  1  0
 11 27  1  0
 11 10  1  1
 23  5  1  0
  5  8  1  0
  8 34  1  0
 10  2  1  0
  2 35  1  0
 36 35  1  0
 37 36  1  0
 35 37  1  0
M  END
> <activity_id>
16422984

> <molregno>
2055724

> <standard_relation>
=

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3747490

> <full_mwt>
567.05

> <full_molformula>
C26H22ClF3N2O3S2

> <canonical_smiles>
C[C@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F

> <curated_values>
2.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.9420   -0.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556   -1.2334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    6.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206    8.1293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    8.1215    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -1.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2918    5.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    6.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    5.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    3.7588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205    1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518    2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    3.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    2.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354    0.3376    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    8.7252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233   -2.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966   -3.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3855   -3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  1  0
  5  6  1  1
  8  7  1  0
  9  8  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 14 20  2  0
 15 17  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 17 21  1  0
 11 12  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 28 33  1  0
 11 27  1  0
 11 10  1  1
 23  5  1  0
  5  8  1  0
  8 34  1  0
 10  2  1  0
  2 35  1  0
 36 35  1  0
 37 36  1  0
 35 37  1  0
M  END
> <activity_id>
16422984

> <molregno>
2055724

> <standard_relation>
=

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3747490

> <full_mwt>
567.05

> <full_molformula>
C26H22ClF3N2O3S2

> <canonical_smiles>
C[C@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F

> <curated_values>
2.4

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    6.9420   -0.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556   -1.2334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    7.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    5.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    6.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -1.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982    3.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918    5.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3063    5.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8205    1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7834    3.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9354    0.3376    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.0966   -3.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3855   -3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 12 18  2  0
 13 15  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
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  9 10  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
 26 31  1  0
  9 25  1  0
  9  8  1  1
 21  5  1  0
  5  7  1  0
  8  2  1  0
  2 32  1  0
 33 32  1  0
 34 33  1  0
 32 34  1  0
M  END
> <activity_id>
16422985

> <molregno>
2055725

> <standard_relation>
=

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3746320

> <full_mwt>
513.08

> <full_molformula>
C26H25ClN2O3S2

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1

> <curated_values>
7.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
16422985

> <molregno>
2055725

> <standard_relation>
=

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3746320

> <full_mwt>
513.08

> <full_molformula>
C26H25ClN2O3S2

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1

> <curated_values>
7.5

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 34  1  0
 30 35  1  0
M  END
> <activity_id>
16422986

> <molregno>
2055726

> <standard_relation>
=

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3747365

> <full_mwt>
531.07

> <full_molformula>
C26H24ClFN2O3S2

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4c(F)cccc4Cl)sc23)c1

> <curated_values>
9.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5886    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6252    6.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -1.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
16422986

> <molregno>
2055726

> <standard_relation>
=

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3747365

> <full_mwt>
531.07

> <full_molformula>
C26H24ClFN2O3S2

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4c(F)cccc4Cl)sc23)c1

> <curated_values>
9.5

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
16422987

> <molregno>
2055727

> <standard_relation>
=

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3745887

> <full_mwt>
529.09

> <full_molformula>
C25H25ClN4O3S2

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ccc4Cl)sc23)c1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5886    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    5.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 34  1  0
 30 35  1  0
M  END
> <activity_id>
16422987

> <molregno>
2055727

> <standard_relation>
=

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3745887

> <full_mwt>
529.09

> <full_molformula>
C25H25ClN4O3S2

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ccc4Cl)sc23)c1

> <curated_values>
11.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    6.3556   -1.2334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
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 21  5  1  0
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 32 31  1  0
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 31 33  1  0
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 27 35  1  0
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M  END
> <activity_id>
16422988

> <molregno>
2055728

> <standard_relation>
=

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3746444

> <full_mwt>
547.08

> <full_molformula>
C25H24ClFN4O3S2

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)c(F)cc4Cl)sc23)c1

> <curated_values>
7.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
16422988

> <molregno>
2055728

> <standard_relation>
=

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3746444

> <full_mwt>
547.08

> <full_molformula>
C25H24ClFN4O3S2

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)c(F)cc4Cl)sc23)c1

> <curated_values>
7.8

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5886    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
16422989

> <molregno>
2055729

> <standard_relation>
=

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3746655

> <full_mwt>
529.09

> <full_molformula>
C25H25ClN4O3S2

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4cc(N)ncc4Cl)sc23)c1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5886    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0
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  5  6  1  0
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 13 15  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 15 19  1  0
  9 10  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
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  9 25  1  0
  9  8  1  1
 21  5  1  0
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  2 31  1  0
 32 31  1  0
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 31 33  1  0
 27 34  1  0
 30 35  1  0
M  END
> <activity_id>
16422989

> <molregno>
2055729

> <standard_relation>
=

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3746655

> <full_mwt>
529.09

> <full_molformula>
C25H25ClN4O3S2

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4cc(N)ncc4Cl)sc23)c1

> <curated_values>
19.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    6.3556   -1.2334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6305    5.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    6.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -1.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 35  1  0
M  END
> <activity_id>
16422990

> <molregno>
2055730

> <standard_relation>
=

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3746034

> <full_mwt>
530.08

> <full_molformula>
C24H24ClN5O3S2

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ncc4Cl)sc23)c1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
16422990

> <molregno>
2055730

> <standard_relation>
=

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3746034

> <full_mwt>
530.08

> <full_molformula>
C24H24ClN5O3S2

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ncc4Cl)sc23)c1

> <curated_values>
19.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
16422991

> <molregno>
2055731

> <standard_relation>
=

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3746243

> <full_mwt>
547.08

> <full_molformula>
C25H24ClFN4O3S2

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4c(Cl)cnc(N)c4F)sc23)c1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    5.7423   -0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2517    2.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
 10 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 12 18  2  0
 13 15  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 15 19  1  0
  9 10  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 30  2  0
 26 31  1  0
  9 25  1  0
  9  8  1  1
 21  5  1  0
  5  7  1  0
  8  2  1  0
  2 32  1  0
 33 32  1  0
 34 33  1  0
 32 34  1  0
 30 35  1  0
 27 36  1  0
M  END
> <activity_id>
16422991

> <molregno>
2055731

> <standard_relation>
=

> <pubmed_id>
26551034

> <chembl_id>
CHEMBL3746243

> <full_mwt>
547.08

> <full_molformula>
C25H24ClFN4O3S2

> <canonical_smiles>
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4c(Cl)cnc(N)c4F)sc23)c1

> <curated_values>
16.0

> <curated_units>
Ucm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    2.3480    8.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    8.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
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 28 29  1  0
 17 24  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <activity_id>
16425499

> <molregno>
2056043

> <standard_relation>
=

> <pubmed_id>
26561003

> <chembl_id>
CHEMBL3746059

> <full_mwt>
428.54

> <full_molformula>
C25H28N6O

> <canonical_smiles>
NC(=O)C1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1

> <curated_values>
0.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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   -3.8958    6.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    5.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9091    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 24  1  0
 27 30  1  0
 30 31  2  0
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M  END
> <activity_id>
16425499

> <molregno>
2056043

> <standard_relation>
=

> <pubmed_id>
26561003

> <chembl_id>
CHEMBL3746059

> <full_mwt>
428.54

> <full_molformula>
C25H28N6O

> <canonical_smiles>
NC(=O)C1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1

> <curated_values>
0.4

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0
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M  END
> <activity_id>
16425500

> <molregno>
2056045

> <standard_relation>
=

> <pubmed_id>
26561003

> <chembl_id>
CHEMBL3746756

> <full_mwt>
457.63

> <full_molformula>
C27H35N7

> <canonical_smiles>
CN1CCN(CCCNc2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1

> <curated_values>
1.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   -2.5995    5.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    6.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    5.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030    3.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -2.9990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    2.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    7.4969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064    8.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064    9.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074   10.4970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    9.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    8.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074   11.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 11  1  0
  9 10  1  0
 10 13  1  0
 12 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 18  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
M  END
> <activity_id>
16425500

> <molregno>
2056045

> <standard_relation>
=

> <pubmed_id>
26561003

> <chembl_id>
CHEMBL3746756

> <full_mwt>
457.63

> <full_molformula>
C27H35N7

> <canonical_smiles>
CN1CCN(CCCNc2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1

> <curated_values>
1.8

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   -3.9091    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6050    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915    7.2028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0011    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    5.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    5.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    7.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    8.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    9.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    7.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  4  7  1  0
  6  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 12  1  0
  1 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <activity_id>
16425501

> <molregno>
2056066

> <standard_relation>
=

> <pubmed_id>
26561003

> <chembl_id>
CHEMBL3745838

> <full_mwt>
477.01

> <full_molformula>
C26H29ClN6O

> <canonical_smiles>
CC(=O)NC1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccc(Cl)cc2)CC3)CC1

> <curated_values>
3.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   -3.9091    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -2.9990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030    3.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    5.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    6.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995    5.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915    7.2028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    3.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    5.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    5.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6134    9.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    7.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  1  0
  4  7  1  0
  6  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 12  1  0
  1 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 11 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <activity_id>
16425501

> <molregno>
2056066

> <standard_relation>
=

> <pubmed_id>
26561003

> <chembl_id>
CHEMBL3745838

> <full_mwt>
477.01

> <full_molformula>
C26H29ClN6O

> <canonical_smiles>
CC(=O)NC1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccc(Cl)cc2)CC3)CC1

> <curated_values>
3.1

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    3.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    2.9790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603    4.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1763    2.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5395    3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5197    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6292    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6494    4.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    2.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    6.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    5.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    3.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    3.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969    6.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6723    7.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6442    6.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1408    4.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654    4.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    5.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.3452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  1  5  1  0
  4  6  1  0
  7  6  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  2 13  1  1
 13 14  1  0
 14 15  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 18 21  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 25 24  1  0
 26 25  2  0
 21 26  1  0
 14 27  2  0
  1 28  1  6
 28 29  1  0
 30 29  2  0
 31 30  1  0
 31 32  2  0
 32 33  1  0
 29 33  1  0
 32 34  1  0
 35 34  2  0
 36 35  1  0
 37 36  2  0
 31 37  1  0
 36 38  1  0
M  END
> <activity_id>
16423137

> <molregno>
2057401

> <standard_relation>
=

> <pubmed_id>
26608551

> <chembl_id>
CHEMBL3746637

> <full_mwt>
516.57

> <full_molformula>
C29H29FN4O4

> <canonical_smiles>
CC(C)(C)OC(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1

> <curated_values>
1.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    3.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    2.9790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603    4.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1763    2.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5395    3.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5197    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6292    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6494    4.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    2.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    6.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    5.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    3.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    3.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969    6.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6723    7.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6442    6.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1408    4.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654    4.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    5.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.3452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  0
  1  5  1  0
  4  6  1  0
  7  6  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  2 13  1  1
 13 14  1  0
 14 15  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 18 21  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 25 24  1  0
 26 25  2  0
 21 26  1  0
 14 27  2  0
  1 28  1  6
 28 29  1  0
 30 29  2  0
 31 30  1  0
 31 32  2  0
 32 33  1  0
 29 33  1  0
 32 34  1  0
 35 34  2  0
 36 35  1  0
 37 36  2  0
 31 37  1  0
 36 38  1  0
M  END
> <activity_id>
16423137

> <molregno>
2057401

> <standard_relation>
=

> <pubmed_id>
26608551

> <chembl_id>
CHEMBL3746637

> <full_mwt>
516.57

> <full_molformula>
C29H29FN4O4

> <canonical_smiles>
CC(C)(C)OC(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1

> <curated_values>
1.5

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 49 55  0  0  0  0  0  0  0  0999 V2000
   18.1649    2.7019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5572    3.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1498    4.7801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5851   -1.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0851   -1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8283   -0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0716    1.1085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5716    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8284   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8152    2.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3152    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0564    3.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2976    5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7976    5.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0564    3.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -2.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -1.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    0.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -4.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    4.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -2.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    2.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431   -5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0909   -4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386   -2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917   -4.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3380   -2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8388   -2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4424   -3.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7571    3.7453    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 17 16  1  0
 18 16  1  0
 19 17  1  0
 20 25  1  0
 16 21  1  6
 22 17  1  0
 23 16  1  0
 24 26  1  0
 25 18  1  0
 26 21  1  0
 27 18  1  0
 28 23  1  0
 20 29  1  1
 30 23  1  0
 31 30  1  0
 32 28  1  0
 24 33  1  6
 25 34  1  1
 30 35  1  6
 17 36  1  1
 18 37  1  6
 23 38  1  6
 31 27  1  0
 24 32  1  0
 24 22  1  0
 20 19  1  0
 29 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 42 45  1  0
 45 46  2  0
 46 47  1  0
 47  4  1  0
 47 48  2  0
 12  2  1  0
  2 49  1  0
M  END
> <activity_id>
16447264

> <molregno>
2058561

> <standard_relation>
<

> <pubmed_id>
26741854

> <chembl_id>
CHEMBL3752375

> <full_mwt>
642.72

> <full_molformula>
C35H41F3N2O6

> <canonical_smiles>
C[C@H]1[C@@H](Oc2ccc(/C=C/C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

> <curated_values>
1.82

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 43 49  0  0  0  0  0  0  0  0999 V2000
    9.3380   -2.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8380   -2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5812   -1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8245   -0.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3245   -0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5813   -1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5681    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0681    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8093    2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5505    3.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8093    2.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -2.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1700    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -1.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    0.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -4.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    4.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -2.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    2.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431   -5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0909   -4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386   -2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917   -4.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6434    4.7558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 14 13  1  0
 15 13  1  0
 16 14  1  0
 17 22  1  0
 13 18  1  6
 19 14  1  0
 20 13  1  0
 21 23  1  0
 22 15  1  0
 23 18  1  0
 24 15  1  0
 25 20  1  0
 17 26  1  1
 27 20  1  0
 28 27  1  0
 29 25  1  0
 21 30  1  6
 22 31  1  1
 27 32  1  6
 14 33  1  1
 15 34  1  6
 20 35  1  6
 28 24  1  0
 21 29  1  0
 21 19  1  0
 17 16  1  0
 26 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 39 42  1  0
 42  1  1  0
 10 43  1  0
M  END
> <activity_id>
16447265

> <molregno>
2058562

> <standard_relation>
<

> <pubmed_id>
26741854

> <chembl_id>
CHEMBL3753522

> <full_mwt>
552.69

> <full_molformula>
C32H41FN2O5

> <canonical_smiles>
C[C@H]1[C@@H](Oc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

> <curated_values>
1.33

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7945   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1328   -1.3562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  1  9  1  0
 10 11  1  0
 11 12  2  0
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 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 19 22  1  0
 13 16  1  0
  5 11  1  0
M  END
> <activity_id>
16439998

> <molregno>
2058851

> <standard_relation>
=

> <pubmed_id>
26617966

> <chembl_id>
CHEMBL3754588

> <full_mwt>
308.77

> <full_molformula>
C18H13ClN2O

> <canonical_smiles>
NC(=O)c1ccc(-c2cncc(-c3ccc(Cl)cc3)c2)cc1

> <curated_values>
8.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2337    3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6418    1.7049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
> <activity_id>
16440000

> <molregno>
2058853

> <standard_relation>
=

> <pubmed_id>
26617966

> <chembl_id>
CHEMBL3753891

> <full_mwt>
297.75

> <full_molformula>
C16H12ClN3O

> <canonical_smiles>
NC(=O)c1ccc(-c2cn(-c3ccc(Cl)cc3)cn2)cc1

> <curated_values>
2.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6375   -0.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2356    8.6111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 16 21  2  0
 19 22  1  0
 13 16  1  0
  5 10  1  0
M  END
> <activity_id>
16440001

> <molregno>
2058854

> <standard_relation>
=

> <pubmed_id>
26617966

> <chembl_id>
CHEMBL3753160

> <full_mwt>
311.77

> <full_molformula>
C17H14ClN3O

> <canonical_smiles>
Cn1c(-c2ccc(Cl)cc2)cnc1-c1ccc(C(N)=O)cc1

> <curated_values>
15.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9172    9.4492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0
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 20 21  1  0
 16 21  2  0
 19 22  1  0
 12 16  1  0
  5 10  1  0
M  END
> <activity_id>
16440003

> <molregno>
2058856

> <standard_relation>
=

> <pubmed_id>
26617966

> <chembl_id>
CHEMBL3752670

> <full_mwt>
308.77

> <full_molformula>
C18H13ClN2O

> <canonical_smiles>
NC(=O)c1ccc(-c2cc(-c3ccc(Cl)cc3)ccn2)cc1

> <curated_values>
4.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3949   -1.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4332   -0.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  1  0
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  6  7  1  0
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  1  8  2  0
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 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 22 23  1  0
 19 22  1  0
 13 16  1  0
  5 11  1  0
M  END
> <activity_id>
16440004

> <molregno>
2058857

> <standard_relation>
=

> <pubmed_id>
26617966

> <chembl_id>
CHEMBL3752854

> <full_mwt>
304.35

> <full_molformula>
C19H16N2O2

> <canonical_smiles>
COc1ccc(-c2cncc(-c3ccc(C(N)=O)cc3)c2)cc1

> <curated_values>
8.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 23 24  1  0
 24 25  1  0
 23 25  1  0
 22 23  1  0
 19 22  1  0
 13 16  1  0
  5 11  1  0
M  END
> <activity_id>
16440005

> <molregno>
2058858

> <standard_relation>
=

> <pubmed_id>
26617966

> <chembl_id>
CHEMBL3752433

> <full_mwt>
330.39

> <full_molformula>
C21H18N2O2

> <canonical_smiles>
NC(=O)c1ccc(-c2cncc(-c3ccc(OC4CC4)cc3)c2)cc1

> <curated_values>
3.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1328   -1.3562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 19 22  1  0
 13 16  1  0
 14 23  1  0
  5 11  1  0
M  END
> <activity_id>
16440006

> <molregno>
2058859

> <standard_relation>
=

> <pubmed_id>
26617966

> <chembl_id>
CHEMBL3753424

> <full_mwt>
323.78

> <full_molformula>
C18H14ClN3O

> <canonical_smiles>
NC(=O)c1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1

> <curated_values>
11.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
  -10.3941   -2.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3933   -1.5066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4324   -0.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4328   -2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  4 11  2  0
  4 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 22  2  1  0
 16 19  1  0
 17 25  1  0
  8 14  1  0
  2 26  1  0
M  END
> <activity_id>
16440008

> <molregno>
2058861

> <standard_relation>
=

> <pubmed_id>
26617966

> <chembl_id>
CHEMBL3754304

> <full_mwt>
367.43

> <full_molformula>
C19H17N3O3S

> <canonical_smiles>
CS(=O)(=O)c1ccc(-c2cc(-c3ccc(C(N)=O)cc3)cnc2N)cc1

> <curated_values>
6.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
  -10.3941   -2.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3933   -1.5066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4324   -0.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4328   -2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  5 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 21  2  1  0
 15 18  1  0
 16 24  1  0
  8 13  1  0
M  END
> <activity_id>
16440873

> <molregno>
2058862

> <standard_relation>
=

> <pubmed_id>
26617966

> <chembl_id>
CHEMBL3754283

> <full_mwt>
340.4

> <full_molformula>
C18H16N2O3S

> <canonical_smiles>
CS(=O)(=O)c1ccc(-c2cc(-c3ccc(O)cc3)cnc2N)cc1

> <curated_values>
17.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943    3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945    3.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    0.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    3.5946    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  1  0
  2  9  1  0
  7 13  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 17 20  1  0
  4 14  1  0
  5 21  1  0
M  END
> <activity_id>
16440875

> <molregno>
2058864

> <standard_relation>
=

> <pubmed_id>
26617966

> <chembl_id>
CHEMBL3754730

> <full_mwt>
297.75

> <full_molformula>
C16H12ClN3O

> <canonical_smiles>
Nc1ncc(-c2cc[nH]c(=O)c2)cc1-c1ccc(Cl)cc1

> <curated_values>
15.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943    3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    1.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2328    3.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    3.5946    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
  2  8  1  0
  5 13  1  0
 11 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 18 21  1  0
  4 15  1  0
M  END
> <activity_id>
16440876

> <molregno>
2058865

> <standard_relation>
=

> <pubmed_id>
26617966

> <chembl_id>
CHEMBL3754515

> <full_mwt>
296.76

> <full_molformula>
C16H13ClN4

> <canonical_smiles>
Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1

> <curated_values>
7.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936   -0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1328   -1.3562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2395    3.5946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 13  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 17 20  1  0
 11 14  1  0
 12 21  1  0
  4  9  1  0
M  END
> <activity_id>
16440877

> <molregno>
2058866

> <standard_relation>
=

> <pubmed_id>
26617966

> <chembl_id>
CHEMBL3754123

> <full_mwt>
297.75

> <full_molformula>
C15H12ClN5

> <canonical_smiles>
Nc1ncc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
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   -4.3620   -6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  2  8  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  7 17  1  0
 17 18  1  0
 18 22  1  0
 21 19  1  0
 19 20  1  0
 20 18  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <activity_id>
16450743

> <molregno>
2061480

> <standard_relation>
=

> <pubmed_id>
26639762

> <chembl_id>
CHEMBL3758502

> <full_mwt>
347.38

> <full_molformula>
C18H17N7O

> <canonical_smiles>
CC1(C)OCc2c(Nc3n[nH]c4ccccc34)nc(-c3cn[nH]c3)nc21

> <curated_values>
6.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   -7.0055   -7.5386    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  6  5  1  0
 11  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 12  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
  5 11  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 10 20  1  0
 20 21  1  0
 21 25  1  0
 24 22  1  0
 22 23  1  0
 23 21  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29  2  1  0
  2 30  1  0
M  END
> <activity_id>
16451671

> <molregno>
2061554

> <standard_relation>
=

> <pubmed_id>
26639762

> <chembl_id>
CHEMBL3758948

> <full_mwt>
415.38

> <full_molformula>
C19H16F3N7O

> <canonical_smiles>
CC1(C)OCc2c(Nc3n[nH]c4c(C(F)(F)F)cccc34)nc(-c3cn[nH]c3)nc21

> <curated_values>
8.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0
  3  2  1  0
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 11  7  1  0
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  8  9  1  0
  9 10  2  0
 10 12  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
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  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
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 19 15  1  0
 10 20  1  0
 20 21  1  0
 21 25  1  0
 24 22  1  0
 22 23  1  0
 23 21  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28  2  1  0
  2 30  1  0
M  END
> <activity_id>
16451682

> <molregno>
2061555

> <standard_relation>
=

> <pubmed_id>
26639762

> <chembl_id>
CHEMBL3758871

> <full_mwt>
415.38

> <full_molformula>
C19H16F3N7O

> <canonical_smiles>
CC1(C)OCc2c(Nc3n[nH]c4cc(C(F)(F)F)ccc34)nc(-c3cn[nH]c3)nc21

> <curated_values>
10.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  0
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 12  3  1  0
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 13 14  2  0
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 16 17  2  0
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  8 18  1  0
 18 19  1  0
 19 23  1  0
 22 20  1  0
 20 21  1  0
 21 19  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27  1  1  0
M  END
> <activity_id>
16451687

> <molregno>
2061556

> <standard_relation>
=

> <pubmed_id>
26639762

> <chembl_id>
CHEMBL3758602

> <full_mwt>
381.83

> <full_molformula>
C18H16ClN7O

> <canonical_smiles>
CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3cn[nH]c3)nc21

> <curated_values>
9.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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   -5.5359   -7.2354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  2  8  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  7 17  1  0
 17 18  1  0
 18 22  1  0
 21 19  1  0
 19 20  1  0
 20 18  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 26 28  1  0
M  END
> <activity_id>
16451766

> <molregno>
2061559

> <standard_relation>
=

> <pubmed_id>
26639762

> <chembl_id>
CHEMBL3758700

> <full_mwt>
399.82

> <full_molformula>
C18H15ClFN7O

> <canonical_smiles>
CC1(C)OCc2c(Nc3n[nH]c4c(Cl)c(F)ccc34)nc(-c3cn[nH]c3)nc21

> <curated_values>
7.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0
  3  2  1  0
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  6  7  2  0
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 11  2  1  0
  2  8  1  0
  5 12  1  0
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 14 15  2  0
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  7 17  1  0
 17 18  1  0
 18 22  1  0
 21 19  1  0
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 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 13 27  1  0
M  END
> <activity_id>
16451781

> <molregno>
2061568

> <standard_relation>
=

> <pubmed_id>
26639762

> <chembl_id>
CHEMBL3759096

> <full_mwt>
361.41

> <full_molformula>
C19H19N7O

> <canonical_smiles>
Cn1nccc1-c1nc(Nc2n[nH]c3ccccc23)c2c(n1)C(C)(C)OC2

> <curated_values>
12.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5359   -7.2354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
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 21 19  1  0
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 24 25  1  0
 25 26  2  0
 26 21  1  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  0
M  END
> <activity_id>
16451794

> <molregno>
2061569

> <standard_relation>
=

> <pubmed_id>
26639762

> <chembl_id>
CHEMBL3758739

> <full_mwt>
431.83

> <full_molformula>
C19H16ClF2N7O

> <canonical_smiles>
CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3cn[nH]c3C(F)F)nc21

> <curated_values>
8.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 36  1  0
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 35 36  1  0
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M  END
> <activity_id>
16483277

> <molregno>
2071352

> <standard_relation>
=

> <pubmed_id>
26713112

> <chembl_id>
CHEMBL3770186

> <full_mwt>
518.07

> <full_molformula>
C28H32ClN7O

> <canonical_smiles>
CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21

> <curated_values>
2.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 31 32  1  0
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 23 35  1  0
  8 22  1  0
M  END
> <activity_id>
16483276

> <molregno>
2071353

> <standard_relation>
=

> <pubmed_id>
26713112

> <chembl_id>
CHEMBL3769748

> <full_mwt>
490.01

> <full_molformula>
C26H28ClN7O

> <canonical_smiles>
CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CC3CCNCC3)c2n1

> <curated_values>
0.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8926   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1883   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870   -3.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885   -3.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825   -5.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3852   -3.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3805   -5.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792   -6.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755   -7.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    0.4490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067    7.1961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  3 10  1  0
  4  7  1  0
  9 11  2  0
 13 14  1  0
 12 13  1  0
  1 12  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 23 26  1  0
 26 27  1  0
 18 21  1  0
 16 28  1  0
  8 15  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 10 29  1  0
M  END
> <activity_id>
16483275

> <molregno>
2071354

> <standard_relation>
=

> <pubmed_id>
26713112

> <chembl_id>
CHEMBL3770369

> <full_mwt>
463.97

> <full_molformula>
C24H26ClN7O

> <canonical_smiles>
CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1

> <curated_values>
1.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8926   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4885   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7870   -3.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885   -3.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825   -5.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3852   -3.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3805   -5.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792   -6.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755   -7.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    0.4490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.2450    5.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  3 10  1  0
  4  7  1  0
  9 11  2  0
 13 14  1  0
 12 13  1  0
  1 12  1  0
 15 16  1  0
 16 17  2  0
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 19 20  1  0
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 22 24  2  0
 24 25  1  0
 25 26  2  0
 23 26  1  0
 26 27  1  0
 18 21  1  0
 16 28  1  0
  8 15  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 30 35  1  0
 33 36  1  6
 30 29  1  1
 10 29  1  0
M  END
> <activity_id>
16483274

> <molregno>
2071355

> <standard_relation>
=

> <pubmed_id>
26713112

> <chembl_id>
CHEMBL3770909

> <full_mwt>
504.04

> <full_molformula>
C27H30ClN7O

> <canonical_smiles>
CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1

> <curated_values>
0.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8926   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4885   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
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 30 29  1  1
 10 29  1  0
M  END
> <activity_id>
16483273

> <molregno>
2071356

> <standard_relation>
=

> <pubmed_id>
26713112

> <chembl_id>
CHEMBL3770588

> <full_mwt>
503.05

> <full_molformula>
C28H31ClN6O

> <canonical_smiles>
CCNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1

> <curated_values>
1.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8926   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7870   -3.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885   -3.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2450    5.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
  3 10  1  0
  4  7  1  0
  9 11  2  0
 12 13  1  0
  1 12  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
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 17 20  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 29 34  1  0
 32 35  1  1
 29 28  1  6
 10 28  1  0
M  END
> <activity_id>
16483272

> <molregno>
2071357

> <standard_relation>
=

> <pubmed_id>
26713112

> <chembl_id>
CHEMBL3769456

> <full_mwt>
490.01

> <full_molformula>
C26H28ClN7O

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1

> <curated_values>
0.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931    2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953    3.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3922    3.7432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3922    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941    5.2432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    7.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    3.6007    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -1.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -5.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 11  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 17  1  0
 21 23  1  0
 16 24  1  0
  8 25  2  0
  7 26  1  0
 26 27  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
M  END
> <activity_id>
16483271

> <molregno>
2071358

> <standard_relation>
=

> <pubmed_id>
26713112

> <chembl_id>
CHEMBL3770806

> <full_mwt>
450.93

> <full_molformula>
C23H23ClN6O2

> <canonical_smiles>
CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCCO)c2n1

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4908    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931    2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953    3.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7940    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3922    3.7432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3922    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941    5.2432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    7.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    3.6007    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -1.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -5.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -5.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1985   -3.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9114   -7.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 11  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 17  1  0
 21 23  1  0
 16 24  1  0
  8 25  2  0
  7 26  1  0
 26 27  1  0
  2 28  1  0
 28 29  1  0
 29 30  1  0
 27 31  1  0
 27 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 32 36  2  0
M  END
> <activity_id>
16483270

> <molregno>
2071359

> <standard_relation>
=

> <pubmed_id>
26713112

> <chembl_id>
CHEMBL3769981

> <full_mwt>
503.99

> <full_molformula>
C26H26ClN7O2

> <canonical_smiles>
CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CC3CCNC(=O)C3)c2n1

> <curated_values>
10.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    3.7378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1947    0.4490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  1  6  2  0
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  8  9  1  0
  9 10  1  0
  3 10  1  0
  4  7  1  0
  9 11  2  0
 13 14  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
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 19 20  1  0
  1 19  1  0
 21 22  1  0
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 23 24  1  0
 24 25  2  0
 25 26  1  0
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 27 28  1  0
 27 29  2  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 29 32  1  0
 32 33  1  0
 24 27  1  0
 22 34  1  0
  8 21  1  0
M  END
> <activity_id>
16483269

> <molregno>
2071360

> <standard_relation>
=

> <pubmed_id>
26713112

> <chembl_id>
CHEMBL3770943

> <full_mwt>
477.96

> <full_molformula>
C24H24ClN7O2

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3CNCCO3)c2n1

> <curated_values>
3.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2513    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4885   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8904   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870   -3.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885   -3.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825   -5.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3 10  1  0
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  9 11  2  0
 13 14  1  0
 12 13  1  0
  1 12  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 23 26  1  0
 26 27  1  0
 18 21  1  0
 16 28  1  0
  8 15  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 30 35  1  0
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 31 29  1  6
 10 29  1  0
M  END
> <activity_id>
16483268

> <molregno>
2071361

> <standard_relation>
=

> <pubmed_id>
26713112

> <chembl_id>
CHEMBL3770295

> <full_mwt>
507.98

> <full_molformula>
C25H26ClN7O3

> <canonical_smiles>
CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1

> <curated_values>
1.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870   -3.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885   -3.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3852   -3.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3805   -5.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792   -6.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825   -5.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755   -7.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    0.4490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    2.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    5.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    5.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    3.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    5.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  3 10  1  0
  4  7  1  0
  9 11  2  0
 12 13  1  0
  1 12  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 24 26  1  0
 17 20  1  0
 15 27  1  0
  8 14  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 29 34  1  0
 33 35  1  6
 30 28  1  1
 10 28  1  0
M  END
> <activity_id>
16483267

> <molregno>
2071362

> <standard_relation>
=

> <pubmed_id>
26713112

> <chembl_id>
CHEMBL3770443

> <full_mwt>
492.97

> <full_molformula>
C25H25ClN6O3

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1

> <curated_values>
2.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931    2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953    3.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3922    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3922    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    5.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941    5.2432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    7.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    3.6007    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -1.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072   -2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -5.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -5.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   -5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -3.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -2.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045   -5.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069   -7.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 11  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 17  1  0
 21 23  1  0
 16 24  1  0
  8 25  2  0
  7 26  1  0
 27 26  1  6
  2 28  1  0
 28 29  1  0
 27 30  1  0
 27 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  1
 35 36  1  0
M  END
> <activity_id>
16483266

> <molregno>
2071363

> <standard_relation>
=

> <pubmed_id>
26713112

> <chembl_id>
CHEMBL3769478

> <full_mwt>
506.99

> <full_molformula>
C26H27ClN6O3

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](NC)CO3)c2n1

> <curated_values>
0.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 42  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194    6.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    7.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459    6.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608    5.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    4.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    4.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870   -3.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885   -3.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3852   -3.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3805   -5.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792   -6.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825   -5.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755   -7.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    0.4490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  3 10  1  0
  4  7  1  0
  9 11  2  0
 12 13  1  0
  1 12  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 15 18  1  0
 18 23  1  0
 14 21  1  0
 10 14  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 30 35  2  0
 34 36  1  0
 27 30  1  0
 25 37  1  0
  8 24  1  0
M  END
> <activity_id>
16483265

> <molregno>
2071364

> <standard_relation>
=

> <pubmed_id>
26713112

> <chembl_id>
CHEMBL3770363

> <full_mwt>
519.01

> <full_molformula>
C27H27ClN6O3

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3COC4(CNC4)OC3)c2n1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -6.5446    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434    1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2415   -0.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5831    1.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5465    3.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446    1.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -3.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -2.8471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    2.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -1.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -7.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041   -6.1102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -4.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479   -5.4797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708   -6.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -6.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -7.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -4.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  1  4  2  0
  1  5  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 11 20  2  0
 12 17  2  0
  6 18  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 21 25  2  0
 26 27  1  0
 26 28  1  0
 22 26  1  0
  8 23  1  0
  2  6  1  0
M  END
> <activity_id>
16484943

> <molregno>
2071622

> <standard_relation>
=

> <pubmed_id>
26741947

> <chembl_id>
CHEMBL3771364

> <full_mwt>
382.42

> <full_molformula>
C19H22N6O3

> <canonical_smiles>
CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -0.6301   -4.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  1  4  2  0
  1  5  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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 12 13  1  0
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 14 15  1  0
 15 16  1  0
  7 16  1  0
 10 16  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 11 20  2  0
 12 17  2  0
  6 18  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 21 25  2  0
 26 27  1  0
 26 28  1  0
 22 26  1  0
  8 23  1  0
  2  6  1  0
M  END
> <activity_id>
16484943

> <molregno>
2071622

> <standard_relation>
=

> <pubmed_id>
26741947

> <chembl_id>
CHEMBL3771364

> <full_mwt>
382.42

> <full_molformula>
C19H22N6O3

> <canonical_smiles>
CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2

> <curated_values>
13.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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  -15.0540   -2.2594    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
  8 10  2  0
  1 11  1  0
 13 14  1  0
 14 15  2  0
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 16 17  2  0
 13 17  1  0
 18 19  1  0
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 24 25  1  0
 20 25  2  0
 23 26  1  0
 15 18  1  0
 12 17  1  0
  7 12  1  0
M  END
> <activity_id>
16536122

> <molregno>
2077283

> <standard_relation>
=

> <pubmed_id>
26942860

> <chembl_id>
CHEMBL3785736

> <full_mwt>
370.8

> <full_molformula>
C17H15ClN6O2

> <canonical_smiles>
Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21

> <curated_values>
44.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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  4  5  1  0
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  6  7  1  0
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 10  2  1  0
 10  5  1  0
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 11 12  2  0
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 23 27  1  0
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 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 31  1  0
M  END
> <activity_id>
19142621

> <molregno>
2085510

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL3805563

> <full_mwt>
534.95

> <full_molformula>
C22H13ClF2N4O4S2

> <canonical_smiles>
Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3F)cc12

> <curated_values>
3.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   -3.9091    1.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3852   -3.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7481   -5.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 16  1  0
  6 16  1  0
 16 17  2  0
  3 17  1  0
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 18 19  2  0
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 21 22  1  0
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 23 24  1  0
 21 25  1  0
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 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 25 31  1  0
 31 32  2  0
M  END
> <activity_id>
16619512

> <molregno>
2091241

> <standard_relation>
=

> <pubmed_id>
27167326

> <chembl_id>
CHEMBL3819356

> <full_mwt>
450.93

> <full_molformula>
C23H23ClN6O2

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCCN)c2n1

> <curated_values>
0.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   -9.1089   -1.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3 15  1  0
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 19 20  1  0
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 27 29  1  0
 23 29  1  0
 29 30  2  0
M  END
> <activity_id>
16619525

> <molregno>
2091244

> <standard_relation>
=

> <pubmed_id>
27167326

> <chembl_id>
CHEMBL3817890

> <full_mwt>
421.89

> <full_molformula>
C22H20ClN5O2

> <canonical_smiles>
CCn1c(=O)c(-c2ccc(-n3cccc(C)c3=O)cc2Cl)cc2cnc(NC)nc21

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   -9.1089   -1.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0
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 28 29  1  0
 29 30  2  0
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 30 32  1  0
 26 32  1  0
 32 33  2  0
M  END
> <activity_id>
16619532

> <molregno>
2091245

> <standard_relation>
=

> <pubmed_id>
27167326

> <chembl_id>
CHEMBL3817984

> <full_mwt>
463.93

> <full_molformula>
C24H22ClN5O3

> <canonical_smiles>
CCn1c(=O)c(-c2ccc(-n3cccc(C)c3=O)cc2Cl)cc2cnc(NC3COC3)nc21

> <curated_values>
37.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 28 30  1  0
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M  END
> <activity_id>
16619544

> <molregno>
2091246

> <standard_relation>
=

> <pubmed_id>
27167326

> <chembl_id>
CHEMBL3818138

> <full_mwt>
437.89

> <full_molformula>
C22H20ClN5O3

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCO)c2n1

> <curated_values>
5.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0
 29 31  1  0
 25 31  1  0
 31 32  2  0
M  END
> <activity_id>
16619551

> <molregno>
2091247

> <standard_relation>
=

> <pubmed_id>
27167326

> <chembl_id>
CHEMBL3818273

> <full_mwt>
451.91

> <full_molformula>
C23H22ClN5O3

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCOC)c2n1

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 18  1  0
 13 19  1  0
 19 20  2  0
  5 20  1  0
 10 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 28 34  1  0
 34 35  2  0
M  END
> <activity_id>
16619558

> <molregno>
2091248

> <standard_relation>
=

> <pubmed_id>
27167326

> <chembl_id>
CHEMBL3818016

> <full_mwt>
493.95

> <full_molformula>
C25H24ClN5O4

> <canonical_smiles>
COCCn1c(=O)c(-c2ccc(-n3cccc(C)c3=O)cc2Cl)cc2cnc(NC3COC3)nc21

> <curated_values>
7.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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    2.6003    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    2.5467    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6435    5.8460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  6 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
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 13 18  1  0
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 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 24  1  0
 22 25  1  0
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 27 28  1  0
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 29 30  1  0
 29 31  1  0
 25 31  1  0
 31 32  2  0
 17  2  1  0
  2 33  1  0
 33 34  1  0
M  END
> <activity_id>
16619565

> <molregno>
2091249

> <standard_relation>
=

> <pubmed_id>
27167326

> <chembl_id>
CHEMBL3818233

> <full_mwt>
486.91

> <full_molformula>
C23H21ClF2N6O2

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CC(F)(F)CN)c2n1

> <curated_values>
8.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
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   -3.9091    1.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7481   -5.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  1  0
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 18 20  1  0
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 32 33  1  0
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 34 35  1  0
 34 36  1  0
 30 36  1  0
 36 37  2  0
M  END
> <activity_id>
16619572

> <molregno>
2091250

> <standard_relation>
=

> <pubmed_id>
27167326

> <chembl_id>
CHEMBL3817856

> <full_mwt>
526.98

> <full_molformula>
C26H25ClF2N6O2

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CC3CCNCC3(F)F)c2n1

> <curated_values>
9.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   -4.9506    0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
16619579

> <molregno>
2091251

> <standard_relation>
=

> <pubmed_id>
27167326

> <chembl_id>
CHEMBL3818828

> <full_mwt>
506.99

> <full_molformula>
C26H27ClN6O3

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCOC3CN(C)C3)c2n1

> <curated_values>
0.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   10.3853   -5.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -6.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0864   -7.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872   -5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7481   -5.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 14 19  1  0
 11 20  1  0
  6 20  1  0
 20 21  2  0
  3 21  1  0
  8 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 29 35  1  0
 35 36  2  0
M  END
> <activity_id>
16619586

> <molregno>
2091252

> <standard_relation>
=

> <pubmed_id>
27167326

> <chembl_id>
CHEMBL3818265

> <full_mwt>
508.99

> <full_molformula>
C26H26ClFN6O2

> <canonical_smiles>
CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCC3(F)CN(C)C3)c2n1

> <curated_values>
6.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 14 13  1  0
 15 14  1  0
 13 15  1  0
 10 13  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  2  0
 20 21  1  0
 21 24  2  0
 23 22  2  0
 22 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
M  END
> <activity_id>
16634684

> <molregno>
2092674

> <standard_relation>
=

> <pubmed_id>
27346791

> <chembl_id>
CHEMBL3824314

> <full_mwt>
360.43

> <full_molformula>
C19H20N8

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]ccc2n1

> <curated_values>
4.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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   -8.8243    2.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 14 13  1  0
 15 14  1  0
 13 15  1  0
 10 13  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  2  0
 20 21  1  0
 21 24  2  0
 23 22  2  0
 22 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
M  END
> <activity_id>
16634684

> <molregno>
2092674

> <standard_relation>
=

> <pubmed_id>
27346791

> <chembl_id>
CHEMBL3824314

> <full_mwt>
360.43

> <full_molformula>
C19H20N8

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]ccc2n1

> <curated_values>
4.3

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240    2.9782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 14 13  1  0
 15 14  1  0
 13 15  1  0
 10 13  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  2  0
 20 21  1  0
 21 24  2  0
 23 22  2  0
 22 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
M  END
> <activity_id>
16634685

> <molregno>
2092675

> <standard_relation>
=

> <pubmed_id>
27346791

> <chembl_id>
CHEMBL3823612

> <full_mwt>
360.43

> <full_molformula>
C19H20N8

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1cc2cc[nH]c2cn1

> <curated_values>
0.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 11 12  1  0
 12  8  2  0
 14 13  1  0
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 13 15  1  0
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 16 17  1  0
 17 18  1  0
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 18 20  2  0
 20 21  1  0
 21 24  2  0
 23 22  2  0
 22 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
M  END
> <activity_id>
16634685

> <molregno>
2092675

> <standard_relation>
=

> <pubmed_id>
27346791

> <chembl_id>
CHEMBL3823612

> <full_mwt>
360.43

> <full_molformula>
C19H20N8

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1cc2cc[nH]c2cn1

> <curated_values>
0.9

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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   -8.8243    2.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.3452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 14 13  1  0
 15 14  1  0
 13 15  1  0
 10 13  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  2  0
 20 21  1  0
 21 24  2  0
 23 22  2  0
 22 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 20 28  1  0
M  END
> <activity_id>
16634686

> <molregno>
2092677

> <standard_relation>
=

> <pubmed_id>
27346791

> <chembl_id>
CHEMBL3824224

> <full_mwt>
378.42

> <full_molformula>
C19H19FN8

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1nc2cc[nH]c2cc1F

> <curated_values>
8.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.3452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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  6  1  1  0
  6  7  1  0
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  8  9  1  0
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 12  8  2  0
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 13 15  1  0
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 17 18  1  0
 17 19  1  6
 18 20  2  0
 20 21  1  0
 21 24  2  0
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 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
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M  END
> <activity_id>
16634686

> <molregno>
2092677

> <standard_relation>
=

> <pubmed_id>
27346791

> <chembl_id>
CHEMBL3824224

> <full_mwt>
378.42

> <full_molformula>
C19H19FN8

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1nc2cc[nH]c2cc1F

> <curated_values>
8.3

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7307    2.2011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  0
  4  5  1  0
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  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 14 13  1  0
 15 14  1  0
 13 15  1  0
 13 10  1  6
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 16 17  1  0
 17 18  1  0
 17 19  1  6
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 20 21  1  0
 21 24  2  0
 23 22  2  0
 22 18  1  0
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 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 15 28  1  1
M  END
> <activity_id>
16634687

> <molregno>
2092680

> <standard_relation>
=

> <pubmed_id>
27346791

> <chembl_id>
CHEMBL3824061

> <full_mwt>
378.42

> <full_molformula>
C19H19FN8

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc([C@H]3C[C@@H]3F)[nH]n2)n1)c1ccc2[nH]ccc2n1

> <curated_values>
3.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  -15.7307    2.2011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  1  1  0
  6  7  1  0
  7  8  1  0
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 12  8  2  0
 14 13  1  0
 15 14  1  0
 13 15  1  0
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 20 21  1  0
 21 24  2  0
 23 22  2  0
 22 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
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M  END
> <activity_id>
16634687

> <molregno>
2092680

> <standard_relation>
=

> <pubmed_id>
27346791

> <chembl_id>
CHEMBL3824061

> <full_mwt>
378.42

> <full_molformula>
C19H19FN8

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc([C@H]3C[C@@H]3F)[nH]n2)n1)c1ccc2[nH]ccc2n1

> <curated_values>
3.7

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  -15.7307    2.2011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0
 26 27  2  0
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M  END
> <activity_id>
16634688

> <molregno>
2092683

> <standard_relation>
=

> <pubmed_id>
27346791

> <chembl_id>
CHEMBL3823614

> <full_mwt>
378.42

> <full_molformula>
C19H19FN8

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc([C@@H]3C[C@H]3F)[nH]n2)n1)c1ccc2[nH]ccc2n1

> <curated_values>
4.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  -10.1281    3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4774    3.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4848    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2708    5.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9768    4.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1948    4.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1670    3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7307    2.2011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 14 13  1  0
 15 14  1  0
 13 15  1  0
 13 10  1  1
  4 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  2  0
 20 21  1  0
 21 24  2  0
 23 22  2  0
 22 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 15 28  1  6
M  END
> <activity_id>
16634688

> <molregno>
2092683

> <standard_relation>
=

> <pubmed_id>
27346791

> <chembl_id>
CHEMBL3823614

> <full_mwt>
378.42

> <full_molformula>
C19H19FN8

> <canonical_smiles>
C[C@H](Nc1nccc(Nc2cc([C@@H]3C[C@H]3F)[nH]n2)n1)c1ccc2[nH]ccc2n1

> <curated_values>
4.2

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   20.5715   -6.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4276   -6.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1394   -6.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2906   -7.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2841   -6.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5653   -6.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
 12  8  1  0
  9  8  1  0
  3  9  1  0
  8  3  1  0
  6 10  1  0
 10 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 20  1  0
 19 18  1  0
 18 16  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 10 25  1  0
 25 26  1  0
 26  1  1  0
  1 27  1  0
  1 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <activity_id>
16792231

> <molregno>
2098858

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3889487

> <full_mwt>
426.56

> <full_molformula>
C24H34N4O3

> <canonical_smiles>
O=C(CCC1CCOCC1)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
1.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   24.8577   -6.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5715   -6.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5808   -7.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0064   -7.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2796   -6.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7619   -7.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1815   -8.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7088   -6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7020   -5.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0413   -6.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3315   -7.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6105   -6.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8006   -8.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9902   -8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5913   -7.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7700   -7.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1394   -6.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5653   -6.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
 12  8  1  0
  9  8  1  0
  3  9  1  0
  8  3  1  0
  6 10  1  0
 10 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 20  1  0
 19 18  1  0
 18 16  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 10 25  1  0
 25 26  1  0
 26  1  1  0
  1 27  1  0
  1 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <activity_id>
16792231

> <molregno>
2098858

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3889487

> <full_mwt>
426.56

> <full_molformula>
C24H34N4O3

> <canonical_smiles>
O=C(CCC1CCOCC1)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
1.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   18.0100  -10.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7134   -8.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1355   -9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4284   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9181   -9.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6111   -8.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2115   -9.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9550   -8.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 10 18  2  0
 18 19  1  0
  7 19  1  0
 16 20  1  0
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 21 22  1  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
 20 25  1  0
 20 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
16774658

> <molregno>
2099050

> <standard_relation>
=

> <pubmed_id>
27682507

> <chembl_id>
CHEMBL3889679

> <full_mwt>
395.51

> <full_molformula>
C22H29N5O2

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(C(=O)NC(C)C)c3)nn2CC2CC2)C1

> <curated_values>
2.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <activity_id>
16667855

> <molregno>
2100592

> <standard_relation>
=

> <pubmed_id>
27490827

> <chembl_id>
CHEMBL3891221

> <full_mwt>
341.79

> <full_molformula>
C19H16ClNO3

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12

> <curated_values>
5.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -1.8631   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003    3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5374    3.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    4.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5058    5.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5636    4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <activity_id>
18110969

> <molregno>
2100592

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3891221

> <full_mwt>
341.79

> <full_molformula>
C19H16ClNO3

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12

> <curated_values>
5.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -1.8631   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003    3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5374    3.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    4.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5058    5.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5636    4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <activity_id>
18110969

> <molregno>
2100592

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3891221

> <full_mwt>
341.79

> <full_molformula>
C19H16ClNO3

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12

> <curated_values>
5.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -1.8631   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5058    5.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5636    4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <activity_id>
18670879

> <molregno>
2100592

> <standard_relation>
=

> <pubmed_id>
30036059

> <chembl_id>
CHEMBL3891221

> <full_mwt>
341.79

> <full_molformula>
C19H16ClNO3

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12

> <curated_values>
5.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.8631   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 17 28  1  0
 28 29  2  0
 29 14  1  0
M  END
> <activity_id>
18110963

> <molregno>
2101303

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3891932

> <full_mwt>
414.89

> <full_molformula>
C22H23ClN2O4

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCN4CCOCC4)cc3)cc12

> <curated_values>
6.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.8631   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3167   -5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
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 13  4  1  0
 13  7  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 17 28  1  0
 28 29  2  0
 29 14  1  0
M  END
> <activity_id>
18110963

> <molregno>
2101303

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3891932

> <full_mwt>
414.89

> <full_molformula>
C22H23ClN2O4

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCN4CCOCC4)cc3)cc12

> <curated_values>
6.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   11.7203   -5.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2103   -6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070   -7.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
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 18 20  1  0
 20 21  2  0
 21 15  1  0
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 17 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 11 29  1  0
 29 30  1  0
 30  9  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  END
> <activity_id>
18862525

> <molregno>
2101365

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3891994

> <full_mwt>
524.41

> <full_molformula>
C26H23Cl2N5O3

> <canonical_smiles>
CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   11.7203   -5.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
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 13 14  2  0
 13 15  1  0
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 17 18  2  0
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 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 11 29  1  0
 29 30  1  0
 30  9  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  END
> <activity_id>
18862525

> <molregno>
2101365

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3891994

> <full_mwt>
524.41

> <full_molformula>
C26H23Cl2N5O3

> <canonical_smiles>
CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
16.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    5.2109   -4.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5059   -5.5058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774   -5.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  8  1  0
  9 10  1  0
  9 11  2  0
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 13 14  1  0
 14 15  1  0
 13 15  1  0
 12 13  1  0
 10 12  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 23 27  1  0
 19 26  1  0
 16 17  1  0
 11 16  1  0
  1  8  1  0
  1 28  2  0
M  END
> <activity_id>
16774511

> <molregno>
2101838

> <standard_relation>
=

> <pubmed_id>
27682507

> <chembl_id>
CHEMBL3892467

> <full_mwt>
376.46

> <full_molformula>
C21H24N6O

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(-c4cn[nH]c4)c3)nn2CC2CC2)C1

> <curated_values>
7.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   21.5165   -3.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5530   -2.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7481   -2.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2082   -2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 10 18  2  0
 18 19  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  0
 23 22  1  0
 21 23  1  0
 24 25  2  0
 25 26  1  0
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 27 28  1  0
 28 29  2  0
 29 24  1  0
 16 24  1  0
M  END
> <activity_id>
16774661

> <molregno>
2102912

> <standard_relation>
=

> <pubmed_id>
27682507

> <chembl_id>
CHEMBL3893541

> <full_mwt>
387.49

> <full_molformula>
C23H25N5O

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(-c4cccnc4)c3)nn2CC2CC2)C1

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.7141   -5.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    3.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554   -1.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2388    3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  6 24  1  0
 24 25  1  0
 25  4  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
18862536

> <molregno>
2103116

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3893745

> <full_mwt>
435.85

> <full_molformula>
C22H15ClFN5O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.7141   -5.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8200    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  6 24  1  0
 24 25  1  0
 25  4  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
18862536

> <molregno>
2103116

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3893745

> <full_mwt>
435.85

> <full_molformula>
C22H15ClFN5O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
10.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.8631   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7969    2.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0983    3.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1031    5.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8065    5.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5050    5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677    5.8480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
M  END
> <activity_id>
16667853

> <molregno>
2103152

> <standard_relation>
=

> <pubmed_id>
27490827

> <chembl_id>
CHEMBL3893781

> <full_mwt>
363.8

> <full_molformula>
C21H14ClNO3

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4O)cc3)cc12

> <curated_values>
2.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4845  -27.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938  -28.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2107  -28.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183  -28.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091  -27.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1921  -27.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6756  -28.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0948  -29.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204  -27.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3385  -27.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6135  -26.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7679  -27.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0429  -26.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7558  -26.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6680  -30.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874  -30.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 16  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 24  1  0
 23 22  1  0
 22 20  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <activity_id>
16792227

> <molregno>
2103250

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3893879

> <full_mwt>
386.5

> <full_molformula>
C21H30N4O3

> <canonical_smiles>
CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4845  -27.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938  -28.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2107  -28.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183  -28.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091  -27.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1921  -27.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6756  -28.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0948  -29.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204  -27.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3385  -27.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9554  -28.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4874  -30.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 16  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 24  1  0
 23 22  1  0
 22 20  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <activity_id>
16792227

> <molregno>
2103250

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3893879

> <full_mwt>
386.5

> <full_molformula>
C21H30N4O3

> <canonical_smiles>
CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
15.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   20.8690  -18.7358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3119  -18.6715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7376  -19.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5629  -19.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7088  -17.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327  -17.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9666  -18.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7764  -18.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8430  -17.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0742  -17.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5470  -17.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2714  -17.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5266  -16.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9754  -17.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6997  -17.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7160  -18.3743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4396  -18.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1445  -18.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1214  -17.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3973  -17.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5729  -18.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2949  -18.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9977  -18.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9766  -17.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2467  -17.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5467  -17.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2223  -16.2226    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7224  -18.6602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8902  -19.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18  1  1  0
  1 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 23 28  1  0
  1 29  1  6
M  CHG  2   1   1  29  -1
M  END
> <activity_id>
16792222

> <molregno>
2107174

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3897803

> <full_mwt>
413.41

> <full_molformula>
C20H13F2N3O3S

> <canonical_smiles>
O=C(NCc1ccc([S@@+]([O-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   20.8690  -18.7358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3119  -18.6715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7376  -19.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5629  -19.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7088  -17.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327  -17.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9666  -18.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7764  -18.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8430  -17.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0742  -17.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5470  -17.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2714  -17.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5266  -16.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9754  -17.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6997  -17.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7160  -18.3743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4396  -18.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1445  -18.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1214  -17.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3973  -17.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5729  -18.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2949  -18.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9977  -18.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9766  -17.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2467  -17.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5467  -17.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2223  -16.2226    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7224  -18.6602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8902  -19.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18  1  1  0
  1 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 23 28  1  0
  1 29  1  6
M  CHG  2   1   1  29  -1
M  END
> <activity_id>
16792222

> <molregno>
2107174

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3897803

> <full_mwt>
413.41

> <full_molformula>
C20H13F2N3O3S

> <canonical_smiles>
O=C(NCc1ccc([S@@+]([O-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1

> <curated_values>
21.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  1  0  0  0  0  0999 V2000
   -3.7307   -6.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -6.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -6.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -4.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -3.6551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -4.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578   -4.2692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149   -2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5384   -3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1813   -4.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0479   -5.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7411   -5.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14  8  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <activity_id>
18240067

> <molregno>
2109380

> <standard_relation>
=

> <pubmed_id>
28445037

> <chembl_id>
CHEMBL3900009

> <full_mwt>
385.48

> <full_molformula>
C22H23N7

> <canonical_smiles>
Cc1ccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)nc1N1CCC[C@H](N)C1

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   10.8464   -7.3919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4413   -6.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1392   -8.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8434   -9.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8375  -10.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5568   -6.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5507   -6.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2554   -5.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5421   -4.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2556  -10.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2575   -9.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695   -9.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643  -12.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3058  -12.6864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7951  -13.1543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4645  -12.0121    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  4 13  2  0
  8 13  1  0
  2 14  1  0
  5  2  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 14 15  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  1  0
 22 27  1  0
  9 21  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 24 29  1  0
M  END
> <activity_id>
16780423

> <molregno>
2110485

> <standard_relation>
=

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3901114

> <full_mwt>
459.45

> <full_molformula>
C22H16F3N3O3S

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncccn3)ccc12

> <curated_values>
36.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 44 50  0  0  0  0  0  0  0  0999 V2000
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    3.2012   -6.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3072   -4.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9046    0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3837   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7736   -4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7935   -5.4325    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433   -6.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9406   -6.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19  8  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 27  1  0
 33 34  1  0
 34 35  2  0
 35 26  1  0
 35 36  1  0
 36 23  1  0
 36 37  2  0
 37 20  1  0
  6 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 38  1  0
M  END
> <activity_id>
18882033

> <molregno>
2111084

> <standard_relation>
<

> <pubmed_id>
30389294

> <chembl_id>
CHEMBL3901713

> <full_mwt>
610.64

> <full_molformula>
C33H24F2N4O4S

> <canonical_smiles>
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ccn5c6cccc(F)c6cc5c4n3)cc12

> <curated_values>
1.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    2.0848   -2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2895   -3.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9811   -2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 10 18  2  0
 18 19  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  0
 23 22  1  0
 21 23  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 16 24  1  0
M  END
> <activity_id>
16774659

> <molregno>
2111885

> <standard_relation>
=

> <pubmed_id>
27682507

> <chembl_id>
CHEMBL3902514

> <full_mwt>
386.5

> <full_molformula>
C24H26N4O

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(-c4ccccc4)c3)nn2CC2CC2)C1

> <curated_values>
26.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    6.5971  -12.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4532  -12.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1651  -11.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8781  -12.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5878  -11.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5852  -10.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8666  -10.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1507  -10.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 11  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  5  9  1  0
  9 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 19  1  0
 18 17  1  0
 17 15  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <activity_id>
16792232

> <molregno>
2113874

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3904503

> <full_mwt>
412.53

> <full_molformula>
C23H32N4O3

> <canonical_smiles>
O=C(CC1CCOCC1)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
1.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    6.5971  -12.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064  -12.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238  -13.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320  -12.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0227  -12.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052  -11.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876  -12.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2071  -13.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345  -11.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7276  -10.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668  -12.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571  -12.9835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361  -12.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7762  -14.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4532  -12.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1651  -11.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5878  -11.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5852  -10.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8666  -10.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1507  -10.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 11  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  5  9  1  0
  9 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 19  1  0
 18 17  1  0
 17 15  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END
> <activity_id>
16792232

> <molregno>
2113874

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3904503

> <full_mwt>
412.53

> <full_molformula>
C23H32N4O3

> <canonical_smiles>
O=C(CC1CCOCC1)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
1.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 32  0  0  0  0  0  0  0  0999 V2000
   22.6661   -8.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9509   -7.9591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6814   -9.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2509   -8.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5357   -7.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8358   -8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1212   -8.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4217   -8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4366   -9.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1568   -9.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8533   -9.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7372   -9.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8615   -7.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3660   -7.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0813   -8.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7812   -7.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4964   -8.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1964   -7.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9100   -8.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6095   -7.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5947   -7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8745   -6.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1780   -7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2940   -6.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
M  END
> <activity_id>
16738424

> <molregno>
2115273

> <standard_relation>
=

> <pubmed_id>
27191615

> <chembl_id>
CHEMBL3905902

> <full_mwt>
428.49

> <full_molformula>
C23H28N2O6

> <canonical_smiles>
CCCCC(=O)Oc1c(O)ccc(/C=N/NC(=O)CCCCc2ccc(O)cc2)c1O

> <curated_values>
25.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7125  -12.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977  -10.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
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 17 11  1  0
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 29 30  1  0
 30 31  2  0
 31 26  1  0
 23 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <activity_id>
18862544

> <molregno>
2116173

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3906802

> <full_mwt>
474.91

> <full_molformula>
C24H19ClN6O3

> <canonical_smiles>
CC(=O)Nc1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)n1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.5548   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -3.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
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 10  5  1  0
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 29 30  1  0
 30 31  2  0
 31 26  1  0
 23 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <activity_id>
18862544

> <molregno>
2116173

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3906802

> <full_mwt>
474.91

> <full_molformula>
C24H19ClN6O3

> <canonical_smiles>
CC(=O)Nc1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)n1

> <curated_values>
10.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0
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  8  9  1  0
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 10 11  1  0
 11 12  2  0
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 20 21  1  0
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 26 27  1  0
 21 26  1  0
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 28 29  1  0
 28 30  1  0
 28 31  1  0
 23 28  1  0
M  END
> <activity_id>
16780421

> <molregno>
2119551

> <standard_relation>
=

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3910180

> <full_mwt>
464.49

> <full_molformula>
C21H15F3N2O3S2

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3cscn3)ccc12

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
  6 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <activity_id>
18862526

> <molregno>
2119632

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3910261

> <full_mwt>
508.37

> <full_molformula>
C25H19Cl2N5O3

> <canonical_smiles>
O=C(NC1COC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -3.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3070   -5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0395  -11.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
  6 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <activity_id>
18862526

> <molregno>
2119632

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3910261

> <full_mwt>
508.37

> <full_molformula>
C25H19Cl2N5O3

> <canonical_smiles>
O=C(NC1COC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
11.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    5.0804   -5.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713   -5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027   -5.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118   -5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118   -4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027   -3.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   -4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   -5.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733   -4.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9932   -4.1138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9932   -5.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8276   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6568   -2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437   -6.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0539   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3491   -7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1593   -7.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6743   -6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3792   -5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5690   -5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2860   -9.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2459   -8.2178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4503   -8.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0070   -8.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5221   -9.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804   -6.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  8  1  0
  9 10  1  0
  9 11  2  0
  4 11  1  0
  5 10  1  0
 13 14  1  0
 14 15  1  0
 13 15  1  0
 12 13  1  0
 10 12  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 23 27  1  0
 19 25  1  0
 16 17  1  0
 11 16  1  0
  1  8  1  0
  1 28  2  0
M  END
> <activity_id>
16774663

> <molregno>
2120895

> <standard_relation>
=

> <pubmed_id>
27682507

> <chembl_id>
CHEMBL3911524

> <full_mwt>
376.46

> <full_molformula>
C21H24N6O

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(-c4cc[nH]n4)c3)nn2CC2CC2)C1

> <curated_values>
6.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   11.3968  -15.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350  -16.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443  -17.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618  -17.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1699  -17.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606  -16.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432  -15.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254  -17.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450  -17.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8725  -15.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8656  -15.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5912  -16.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3023  -15.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423  -16.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523  -15.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5821  -15.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
 12  8  1  0
  9  8  1  0
  3  9  1  0
  8  3  1  0
  6 10  1  0
 10 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 20  1  0
 19 18  1  0
 18 16  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 27  1  1  0
  1 28  1  0
 28 26  1  0
 26 29  1  0
M  END
> <activity_id>
16792234

> <molregno>
2122874

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3913503

> <full_mwt>
398.51

> <full_molformula>
C22H30N4O3

> <canonical_smiles>
CC1(CC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)COC1

> <curated_values>
1.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   11.3968  -15.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350  -16.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443  -17.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618  -17.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1699  -17.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606  -16.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432  -15.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254  -17.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450  -17.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8725  -15.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6523  -15.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5821  -15.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
 12  8  1  0
  9  8  1  0
  3  9  1  0
  8  3  1  0
  6 10  1  0
 10 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 20  1  0
 19 18  1  0
 18 16  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 27  1  1  0
  1 28  1  0
 28 26  1  0
 26 29  1  0
M  END
> <activity_id>
16792234

> <molregno>
2122874

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3913503

> <full_mwt>
398.51

> <full_molformula>
C22H30N4O3

> <canonical_smiles>
CC1(CC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)COC1

> <curated_values>
1.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 36 41  0  0  0  0  0  0  0  0999 V2000
   20.0637  -19.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0730  -20.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7903  -20.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4984  -20.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4891  -19.3327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7717  -18.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2544  -20.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6737  -20.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2008  -18.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1939  -18.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0724  -20.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0766  -21.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7917  -21.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5053  -21.3533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4993  -20.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7797  -20.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2229  -21.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 11  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  5  9  1  0
  9 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 19  1  0
 18 17  1  0
 17 15  1  0
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 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  9 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
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 29 24  1  0
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 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
M  END
> <activity_id>
16792236

> <molregno>
2123897

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3914526

> <full_mwt>
487.65

> <full_molformula>
C29H37N5O2

> <canonical_smiles>
CN1CCC(c2ccc(C(=O)N3CCC4(CC3)CC4CNC(=O)N3Cc4ccncc4C3)cc2)CC1

> <curated_values>
0.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 41  0  0  0  0  0  0  0  0999 V2000
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   20.0730  -20.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4984  -20.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2229  -21.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 11  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
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  9 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 19  1  0
 18 17  1  0
 17 15  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  9 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
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 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
M  END
> <activity_id>
16792236

> <molregno>
2123897

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3914526

> <full_mwt>
487.65

> <full_molformula>
C29H37N5O2

> <canonical_smiles>
CN1CCC(c2ccc(C(=O)N3CCC4(CC3)CC4CNC(=O)N3Cc4ccncc4C3)cc2)CC1

> <curated_values>
0.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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  8  9  2  0
  8 10  1  0
 10 11  2  0
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 25  4  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
18862537

> <molregno>
2124409

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3915038

> <full_mwt>
452.3

> <full_molformula>
C22H15Cl2N5O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.7141   -5.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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  4  5  1  0
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  6  7  1  0
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 25  4  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
18862537

> <molregno>
2124409

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3915038

> <full_mwt>
452.3

> <full_molformula>
C22H15Cl2N5O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
17.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.4627   -3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2577   -1.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -2.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631   -3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4558   -2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -3.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -4.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -4.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3105   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216   -1.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1280   -0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7225   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4387   -1.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8442   -0.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27  3  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 12  1  6
 11 10  1  0
  5 11  1  0
 10  5  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  2  1  0
  2 18  1  0
 17  1  1  0
  1 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  8 23  1  0
 23 24  1  0
 23 25  2  0
 24 27  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
M  END
> <activity_id>
16792246

> <molregno>
2125809

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3916438

> <full_mwt>
400.48

> <full_molformula>
C21H28N4O4

> <canonical_smiles>
CC1(OC(=O)N2CCC3(CC2)C[C@@H]3CNC(=O)N2Cc3ccncc3C2)COC1

> <curated_values>
8.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    2.8189   -2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1958   -1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4387   -1.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8442   -0.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27  3  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 12  1  6
 11 10  1  0
  5 11  1  0
 10  5  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  2  1  0
  2 18  1  0
 17  1  1  0
  1 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  8 23  1  0
 23 24  1  0
 23 25  2  0
 24 27  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
M  END
> <activity_id>
16792246

> <molregno>
2125809

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3916438

> <full_mwt>
400.48

> <full_molformula>
C21H28N4O4

> <canonical_smiles>
CC1(OC(=O)N2CCC3(CC2)C[C@@H]3CNC(=O)N2Cc3ccncc3C2)COC1

> <curated_values>
8.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   11.7203   -5.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2103   -6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070   -7.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238   -6.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9105   -4.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141   -5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6024   -2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3002    3.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    3.1546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 17 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 11 30  1  0
 30 31  1  0
 31  9  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <activity_id>
18862523

> <molregno>
2125943

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3916572

> <full_mwt>
525.94

> <full_molformula>
C26H22ClF2N5O3

> <canonical_smiles>
CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   11.7203   -5.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2103   -6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070   -7.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238   -6.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9105   -4.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141   -5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3383    1.3500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
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 13 14  2  0
 13 15  1  0
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 18 20  1  0
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 28 23  1  0
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 31  9  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <activity_id>
18862523

> <molregno>
2125943

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3916572

> <full_mwt>
525.94

> <full_molformula>
C26H22ClF2N5O3

> <canonical_smiles>
CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
17.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.4879   -4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -3.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4133    1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    3.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <activity_id>
16667852

> <molregno>
2126439

> <standard_relation>
=

> <pubmed_id>
27490827

> <chembl_id>
CHEMBL3917068

> <full_mwt>
301.73

> <full_molformula>
C16H12ClNO3

> <canonical_smiles>
COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7141    5.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 21 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <activity_id>
18862534

> <molregno>
2127593

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3918222

> <full_mwt>
447.88

> <full_molformula>
C23H18ClN5O3

> <canonical_smiles>
COc1cc(Cl)c(C(=O)Nc2cc(C(N)=O)nn2-c2ccccc2)cc1-c1ccccn1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8054    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5554    1.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5517    0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8200   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6956   -3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3147   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4177    4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6113    4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7141    5.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
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 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
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 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
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 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 21 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <activity_id>
18862534

> <molregno>
2127593

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3918222

> <full_mwt>
447.88

> <full_molformula>
C23H18ClN5O3

> <canonical_smiles>
COc1cc(Cl)c(C(=O)Nc2cc(C(N)=O)nn2-c2ccccc2)cc1-c1ccccn1

> <curated_values>
13.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.4879   -4.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -3.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3167    5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    3.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  6  7  1  0
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  8  3  1  0
  6  9  1  0
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 13 14  1  0
 14 15  1  0
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 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <activity_id>
16667854

> <molregno>
2128675

> <standard_relation>
=

> <pubmed_id>
27490827

> <chembl_id>
CHEMBL3919304

> <full_mwt>
301.73

> <full_molformula>
C16H12ClNO3

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(CO)cc3)cc12

> <curated_values>
3.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.5070   -7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9105   -4.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7141   -5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
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 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
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 18 19  2  0
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 19 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  9 27  1  0
 27 28  1  0
 28  7  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <activity_id>
18862527

> <molregno>
2129290

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3919919

> <full_mwt>
495.37

> <full_molformula>
C24H20Cl2N6O2

> <canonical_smiles>
NCCNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
0.72

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.5070   -7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238   -6.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9105   -4.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7141   -5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    3.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554   -1.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  9 27  1  0
 27 28  1  0
 28  7  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <activity_id>
18862527

> <molregno>
2129290

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3919919

> <full_mwt>
495.37

> <full_molformula>
C24H20Cl2N6O2

> <canonical_smiles>
NCCNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
0.72

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.7804   -7.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840   -6.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -5.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -3.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    3.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <activity_id>
18110961

> <molregno>
2131129

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3921758

> <full_mwt>
331.76

> <full_molformula>
C17H14ClNO4

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCO)cc3)cc12

> <curated_values>
2.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.7804   -7.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840   -6.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -5.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -3.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6890    4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    3.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <activity_id>
18110961

> <molregno>
2131129

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3921758

> <full_mwt>
331.76

> <full_molformula>
C17H14ClNO4

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCO)cc3)cc12

> <curated_values>
2.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.5070   -7.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238   -6.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9105   -4.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141   -5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8550    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  9 27  1  0
 27 28  1  0
 28  7  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <activity_id>
18862530

> <molregno>
2131147

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3921776

> <full_mwt>
496.35

> <full_molformula>
C24H19Cl2N5O3

> <canonical_smiles>
O=C(NCCO)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6024   -2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  9 27  1  0
 27 28  1  0
 28  7  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <activity_id>
18862530

> <molregno>
2131147

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3921776

> <full_mwt>
496.35

> <full_molformula>
C24H19Cl2N5O3

> <canonical_smiles>
O=C(NCCO)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
12.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   11.5955   -5.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8281   -6.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  9  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 17  1  0
 16 15  1  0
 15 13  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 23  2  0
 27 29  1  0
 25 30  1  0
M  END
> <activity_id>
16792241

> <molregno>
2131180

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3921809

> <full_mwt>
408.51

> <full_molformula>
C22H28N6O2

> <canonical_smiles>
Cc1nn(C)cc1C(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
0.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    6.6467   -5.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560   -6.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6461   -7.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2830   -6.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7697   -5.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853   -5.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5955   -5.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8281   -6.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  9  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 17  1  0
 16 15  1  0
 15 13  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 23  2  0
 27 29  1  0
 25 30  1  0
M  END
> <activity_id>
16792241

> <molregno>
2131180

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3921809

> <full_mwt>
408.51

> <full_molformula>
C22H28N6O2

> <canonical_smiles>
Cc1nn(C)cc1C(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
0.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   19.7537  -21.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7630  -22.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4797  -23.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1872  -22.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1779  -21.9155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4611  -21.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9447  -22.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3639  -23.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8892  -21.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3116  -20.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0244  -21.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7866  -21.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3364  -22.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9860  -23.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1763  -23.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7777  -23.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9571  -23.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5341  -23.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9376  -24.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570  -24.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 16  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 24  1  0
 23 22  1  0
 22 20  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <activity_id>
16792226

> <molregno>
2131251

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3921880

> <full_mwt>
385.46

> <full_molformula>
C21H27N3O4

> <canonical_smiles>
CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)c1cc2ccncc2o1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   19.7537  -21.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7630  -22.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4797  -23.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1872  -22.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1779  -21.9155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3639  -23.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8892  -21.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7570  -24.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 16  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  5  9  1  0
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 10 12  1  0
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 17 18  1  0
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 21 24  1  0
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 22 20  2  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <activity_id>
16792226

> <molregno>
2131251

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3921880

> <full_mwt>
385.46

> <full_molformula>
C21H27N3O4

> <canonical_smiles>
CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)c1cc2ccncc2o1

> <curated_values>
16.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    8.6113   -4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
  6 24  1  0
 24 25  1  0
 25  4  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
18862541

> <molregno>
2132917

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3923546

> <full_mwt>
435.85

> <full_molformula>
C22H15ClFN5O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7335    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
  6 24  1  0
 24 25  1  0
 25  4  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
18862541

> <molregno>
2132917

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3923546

> <full_mwt>
435.85

> <full_molformula>
C22H15ClFN5O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1

> <curated_values>
19.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   20.5402  -23.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5495  -24.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2663  -25.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9739  -24.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2477  -23.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1506  -25.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6758  -23.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6689  -22.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0114  -24.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3023  -24.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9631  -25.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5646  -25.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7440  -25.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3210  -25.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7246  -26.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5439  -26.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3935  -23.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3784  -24.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1579  -25.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1850  -23.7258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.4815  -24.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7016  -25.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 11  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  5  9  1  0
  9 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 19  1  0
 18 17  1  0
 17 15  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  9 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
 27 29  1  0
 25 30  1  0
M  END
> <activity_id>
16792237

> <molregno>
2132923

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3923552

> <full_mwt>
425.56

> <full_molformula>
C22H27N5O2S

> <canonical_smiles>
Cc1nc(C)c(C(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)s1

> <curated_values>
1.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   20.5402  -23.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5495  -24.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2663  -25.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9739  -24.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9646  -23.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2477  -23.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7315  -24.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1506  -25.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6758  -23.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6689  -22.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0114  -24.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3023  -24.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7440  -25.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7246  -26.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5439  -26.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3935  -23.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3784  -24.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1579  -25.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6565  -24.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1850  -23.7258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.4815  -24.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7016  -25.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 11  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  5  9  1  0
  9 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 19  1  0
 18 17  1  0
 17 15  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  9 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
 27 29  1  0
 25 30  1  0
M  END
> <activity_id>
16792237

> <molregno>
2132923

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3923552

> <full_mwt>
425.56

> <full_molformula>
C22H27N5O2S

> <canonical_smiles>
Cc1nc(C)c(C(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)s1

> <curated_values>
1.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.8984   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985   -1.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832   -1.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137   -2.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -1.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3857   -2.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4460   -1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1455   -1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1306   -0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4104   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7139   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8300   -0.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
M  END
> <activity_id>
16738423

> <molregno>
2133994

> <standard_relation>
=

> <pubmed_id>
27191615

> <chembl_id>
CHEMBL3924623

> <full_mwt>
344.37

> <full_molformula>
C18H20N2O5

> <canonical_smiles>
O=C(CCCCc1ccc(O)cc1)N/N=C/c1ccc(O)c(O)c1O

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   19.1417   -1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1510   -2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8677   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5752   -2.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5659   -1.7594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8491   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3330   -2.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7521   -3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2769   -1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2700   -0.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6131   -2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9041   -2.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1838   -2.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1752   -1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4739   -2.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7252   -2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3748   -3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5652   -3.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1667   -2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3462   -2.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9233   -3.6041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3268   -4.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1460   -4.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9949   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7060   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4239   -1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6991   -0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 11  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  5  9  1  0
  9 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 19  1  0
 18 17  1  0
 17 15  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <activity_id>
16792229

> <molregno>
2135249

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3925878

> <full_mwt>
370.5

> <full_molformula>
C21H30N4O2

> <canonical_smiles>
CC(C)CC(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
7.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   19.1510   -2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8677   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5752   -2.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5659   -1.7594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8491   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3330   -2.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7521   -3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2769   -1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2700   -0.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6131   -2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9041   -2.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1838   -2.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1752   -1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4739   -2.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9233   -3.6041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4239   -1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6991   -0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 11  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  5  9  1  0
  9 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 19  1  0
 18 17  1  0
 17 15  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <activity_id>
16792229

> <molregno>
2135249

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3925878

> <full_mwt>
370.5

> <full_molformula>
C21H30N4O2

> <canonical_smiles>
CC(C)CC(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
7.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   25.6493   -2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6482   -3.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3562   -3.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0659   -3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3544   -2.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0625   -2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6659   -1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3308   -1.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5203   -1.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9437   -3.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2394   -4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2388   -5.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6519   -5.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9424   -6.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2321   -7.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2300   -8.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9374   -8.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6483   -8.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6469   -7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5257   -6.9399    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.9367   -9.3953    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  7 16  1  0
 16 17  1  0
 18 17  1  0
 19 18  1  0
 17 19  1  0
 11 20  1  0
 11 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 22 25  1  0
 26 31  1  0
 28 32  1  0
M  END
> <activity_id>
16746077

> <molregno>
2135787

> <standard_relation>
=

> <pubmed_id>
27579727

> <chembl_id>
CHEMBL3926416

> <full_mwt>
451.44

> <full_molformula>
C22H22F5N5

> <canonical_smiles>
Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(F)c1

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -1.8631   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003    3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5374    3.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    4.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5058    5.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5636    4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <activity_id>
18110959

> <molregno>
2137579

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3928208

> <full_mwt>
325.34

> <full_molformula>
C19H16FNO3

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4(O)CCC4)cc3)cc12

> <curated_values>
3.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -1.8631   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5058    5.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5636    4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  7  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END
> <activity_id>
18110959

> <molregno>
2137579

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3928208

> <full_mwt>
325.34

> <full_molformula>
C19H16FNO3

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4(O)CCC4)cc3)cc12

> <curated_values>
3.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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M  END
> <activity_id>
18862535

> <molregno>
2137672

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3928301

> <full_mwt>
431.88

> <full_molformula>
C23H18ClN5O2

> <canonical_smiles>
Cc1cc(Cl)c(C(=O)Nc2cc(C(N)=O)nn2-c2ccccc2)cc1-c1ccccn1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 14  9  1  0
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M  END
> <activity_id>
18862535

> <molregno>
2137672

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3928301

> <full_mwt>
431.88

> <full_molformula>
C23H18ClN5O2

> <canonical_smiles>
Cc1cc(Cl)c(C(=O)Nc2cc(C(N)=O)nn2-c2ccccc2)cc1-c1ccccn1

> <curated_values>
12.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0
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  5  2  1  0
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 26 27  1  0
 21 26  1  0
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 28 29  1  0
 28 30  1  0
 28 31  1  0
 23 28  1  0
M  END
> <activity_id>
16780422

> <molregno>
2138451

> <standard_relation>
=

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3929080

> <full_mwt>
464.49

> <full_molformula>
C21H15F3N2O3S2

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3cncs3)ccc12

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  1  6  1  0
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  5  6  1  0
 16  7  1  0
  8  7  1  0
  2  8  1  0
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 28 24  1  0
M  END
> <activity_id>
16792225

> <molregno>
2140189

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3930818

> <full_mwt>
384.48

> <full_molformula>
C21H28N4O3

> <canonical_smiles>
CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)c1ccc2nccn2c1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   15.9984  -17.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5714  -17.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8582  -18.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2900  -19.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5798  -19.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600  -19.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2488  -19.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5908  -20.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4134  -20.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 16  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  2  0
 22 25  1  0
 24 23  1  0
 23 19  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
M  END
> <activity_id>
16792225

> <molregno>
2140189

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3930818

> <full_mwt>
384.48

> <full_molformula>
C21H28N4O3

> <canonical_smiles>
CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)c1ccc2nccn2c1

> <curated_values>
17.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.8631   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003    3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5374    3.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    4.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5058    5.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5636    4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 14  7  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
M  END
> <activity_id>
18110958

> <molregno>
2140721

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3931350

> <full_mwt>
332.36

> <full_molformula>
C20H16N2O3

> <canonical_smiles>
N#Cc1cc2[nH]cc(C(=O)O)c2cc1-c1ccc(C2(O)CCC2)cc1

> <curated_values>
1.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.8631   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003    3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5374    3.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    4.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5058    5.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5636    4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
  9 12  2  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 14  7  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
M  END
> <activity_id>
18110958

> <molregno>
2140721

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3931350

> <full_mwt>
332.36

> <full_molformula>
C20H16N2O3

> <canonical_smiles>
N#Cc1cc2[nH]cc(C(=O)O)c2cc1-c1ccc(C2(O)CCC2)cc1

> <curated_values>
1.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 44 50  0  0  0  0  0  0  0  0999 V2000
    2.8618   -8.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -7.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -6.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -6.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -5.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   -5.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3072   -4.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    1.4948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    2.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438    0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818   -4.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -5.4325    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7736   -4.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3837   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433   -6.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -8.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360   -9.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319   -9.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8069  -10.1474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7842   -7.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9406   -6.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19  8  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 26  1  0
 35 29  1  0
 27 36  1  0
 36 23  1  0
 36 37  2  0
 37 20  1  0
  6 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 38  1  0
M  END
> <activity_id>
18882030

> <molregno>
2141043

> <standard_relation>
=

> <pubmed_id>
30389294

> <chembl_id>
CHEMBL3931672

> <full_mwt>
614.63

> <full_molformula>
C32H24F2N4O5S

> <canonical_smiles>
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12

> <curated_values>
7.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   24.0173  -11.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8376  -11.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5105  -10.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3551  -12.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3644  -12.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0819  -13.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7902  -12.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7809  -12.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0633  -11.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5456  -13.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9650  -13.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4928  -11.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4859  -10.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8248  -12.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1150  -13.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3940  -12.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3854  -11.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6832  -13.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9338  -12.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5840  -13.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7734  -14.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3746  -13.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5532  -13.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1298  -13.9919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5337  -14.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3537  -14.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2116  -12.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9227  -11.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6627  -12.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2727  -10.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 14 10  1  0
 11 10  1  0
  5 11  1  0
 10  5  1  0
  8 12  1  0
 12 13  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 22  1  0
 21 20  1  0
 20 18  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 12 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  1  0
  1 30  1  0
 30 28  1  0
M  END
> <activity_id>
16792233

> <molregno>
2141869

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3932498

> <full_mwt>
412.53

> <full_molformula>
C23H32N4O3

> <canonical_smiles>
CC1(O)CC(CC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)C1

> <curated_values>
0.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   24.0173  -11.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8376  -11.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5105  -10.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3551  -12.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3644  -12.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0819  -13.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7902  -12.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7809  -12.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0633  -11.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5456  -13.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9650  -13.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4928  -11.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4859  -10.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8248  -12.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1150  -13.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3940  -12.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3854  -11.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6832  -13.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9338  -12.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5840  -13.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7734  -14.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3746  -13.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5532  -13.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1298  -13.9919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5337  -14.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3537  -14.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2116  -12.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9227  -11.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6627  -12.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2727  -10.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 14 10  1  0
 11 10  1  0
  5 11  1  0
 10  5  1  0
  8 12  1  0
 12 13  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 22  1  0
 21 20  1  0
 20 18  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 12 27  1  0
 27 28  1  0
 28 29  1  0
 29  1  1  0
  1 30  1  0
 30 28  1  0
M  END
> <activity_id>
16792233

> <molregno>
2141869

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3932498

> <full_mwt>
412.53

> <full_molformula>
C23H32N4O3

> <canonical_smiles>
CC1(O)CC(CC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)C1

> <curated_values>
0.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   11.5890   -8.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4141   -8.7886    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0015   -8.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1137  -10.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4080   -9.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6862  -10.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6743  -10.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3800  -11.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3681  -12.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0737  -12.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7954  -12.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8075  -11.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1018  -10.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1469   -8.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8989   -9.6717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8436   -8.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6114   -8.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1379   -9.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002   -9.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6462  -12.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9364  -12.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146  -12.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2027  -13.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125  -13.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6343  -13.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9525  -11.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2427  -10.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4827  -13.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4716  -14.5234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739  -13.2764    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7627  -14.1013    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  4 13  2  0
  8 13  1  0
  2 14  1  0
  5  2  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 15 19  1  0
 14 16  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 26 27  1  0
 21 26  1  0
  9 20  1  0
 23 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
16780426

> <molregno>
2142121

> <standard_relation>
=

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3932750

> <full_mwt>
464.49

> <full_molformula>
C21H15F3N2O3S2

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3nccs3)ccc12

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.7141   -5.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    3.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    3.1546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554   -1.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
 26  4  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
18862531

> <molregno>
2145372

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3936001

> <full_mwt>
453.84

> <full_molformula>
C22H14ClF2N5O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.7141   -5.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    3.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    3.1546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8550    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7335    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
  6 25  1  0
 25 26  1  0
 26  4  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
18862531

> <molregno>
2145372

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3936001

> <full_mwt>
453.84

> <full_molformula>
C22H14ClF2N5O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
23.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.3528  -11.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517  -11.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597  -12.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579  -10.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471  -10.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -9.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -9.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -9.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355  -10.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430  -11.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665  -11.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714  -11.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5557  -12.1551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5479  -10.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959  -10.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5942   -9.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455   -9.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -9.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -8.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 12  2  0
 11  4  2  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  8 19  1  0
 19 20  1  0
M  END
> <activity_id>
16667850

> <molregno>
2145747

> <standard_relation>
=

> <pubmed_id>
27490827

> <chembl_id>
CHEMBL3936376

> <full_mwt>
268.27

> <full_molformula>
C15H12N2O3

> <canonical_smiles>
COc1ccc(-c2ccc3[nH]nc(C(=O)O)c3c2)cc1

> <curated_values>
5.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   11.5070   -7.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238   -6.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9105   -4.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141   -5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5988    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8550    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
 24 13  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  9 30  1  0
 30 31  1  0
 31  7  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <activity_id>
18862528

> <molregno>
2147010

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3937639

> <full_mwt>
529.91

> <full_molformula>
C25H19ClF3N5O3

> <canonical_smiles>
O=C(NCCO)c1cc(NC(=O)c2cc(-c3ccccn3)c(C(F)(F)F)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
8.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   11.5070   -7.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4177   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141   -5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6024   -2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5988    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 22  2  0
 22 23  1  0
 23 24  2  0
 24 13  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  9 30  1  0
 30 31  1  0
 31  7  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <activity_id>
18862528

> <molregno>
2147010

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3937639

> <full_mwt>
529.91

> <full_molformula>
C25H19ClF3N5O3

> <canonical_smiles>
O=C(NCCO)c1cc(NC(=O)c2cc(-c3ccccn3)c(C(F)(F)F)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
8.5

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.5494   -5.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0
  3  8  1  0
  9 10  1  0
  9 11  2  0
  4 11  1  0
  5 10  1  0
 13 14  1  0
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 16 17  2  0
 17 18  1  0
 13 18  2  0
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 26 27  1  0
 27 28  1  0
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 25 26  1  0
 10 25  1  0
  1  8  1  0
  1 29  2  0
M  END
> <activity_id>
16774665

> <molregno>
2147779

> <standard_relation>
=

> <pubmed_id>
27682507

> <chembl_id>
CHEMBL3938408

> <full_mwt>
390.49

> <full_molformula>
C22H26N6O

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(-c4ccnn4C)c3)nn2CC2CC2)C1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0
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  6  7  1  0
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 18 19  1  0
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 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
  6 26  1  0
 26 27  1  0
 27  4  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <activity_id>
18862542

> <molregno>
2148954

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3939583

> <full_mwt>
467.86

> <full_molformula>
C23H16ClF2N5O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3cccc(C(F)F)n3)ccc2Cl)n(-c2ccccc2)n1

> <curated_values>
8.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
  6 26  1  0
 26 27  1  0
 27  4  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <activity_id>
18862542

> <molregno>
2148954

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3939583

> <full_mwt>
467.86

> <full_molformula>
C23H16ClF2N5O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3cccc(C(F)F)n3)ccc2Cl)n(-c2ccccc2)n1

> <curated_values>
8.5

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  9  7  1  0
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 21 16  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <activity_id>
16792243

> <molregno>
2149138

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3939767

> <full_mwt>
372.47

> <full_molformula>
C20H28N4O3

> <canonical_smiles>
CC(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  8  7  1  0
  2  8  1  0
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 16 15  1  0
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 21 16  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <activity_id>
16792243

> <molregno>
2149138

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3939767

> <full_mwt>
372.47

> <full_molformula>
C20H28N4O3

> <canonical_smiles>
CC(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
13.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 11  7  1  0
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M  END
> <activity_id>
16792238

> <molregno>
2149825

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3940454

> <full_mwt>
405.5

> <full_molformula>
C23H27N5O2

> <canonical_smiles>
Cc1ccncc1C(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
0.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   14.0637  -27.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 11  7  1  0
  8  7  1  0
  2  8  1  0
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 29 24  1  0
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M  END
> <activity_id>
16792238

> <molregno>
2149825

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3940454

> <full_mwt>
405.5

> <full_molformula>
C23H27N5O2

> <canonical_smiles>
Cc1ccncc1C(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
0.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  2  0
 23 24  1  0
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 28 29  1  0
 29 30  2  0
 30 25  1  0
 22 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <activity_id>
18862543

> <molregno>
2152093

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3942722

> <full_mwt>
460.88

> <full_molformula>
C23H17ClN6O3

> <canonical_smiles>
NC(=O)c1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)n1

> <curated_values>
6.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0
 30 25  1  0
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 31 32  2  0
 31 33  1  0
M  END
> <activity_id>
18862543

> <molregno>
2152093

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3942722

> <full_mwt>
460.88

> <full_molformula>
C23H17ClN6O3

> <canonical_smiles>
NC(=O)c1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)n1

> <curated_values>
6.1

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   11.4943   -9.6082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0857   -8.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2428   -9.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6901   -9.4672    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1817  -10.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7091  -10.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9244  -10.5550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
16780431

> <molregno>
2152142

> <standard_relation>
=

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3942771

> <full_mwt>
516.57

> <full_molformula>
C24H19F3N4O2S2

> <canonical_smiles>
O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CCNCC3)cccc2c1

> <curated_values>
1.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 44 50  0  0  0  0  0  0  0  0999 V2000
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    3.6645   -7.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -6.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0114   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
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 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19  8  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 26  1  0
 35 29  1  0
 27 36  1  0
 36 23  1  0
 36 37  2  0
 37 20  1  0
  6 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 38  1  0
M  END
> <activity_id>
18882034

> <molregno>
2157150

> <standard_relation>
=

> <pubmed_id>
30389294

> <chembl_id>
CHEMBL3947779

> <full_mwt>
612.66

> <full_molformula>
C33H26F2N4O4S

> <canonical_smiles>
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CC4)cc12

> <curated_values>
14.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   11.4664  -19.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
 10  8  1  0
  9  8  1  0
  3  9  1  0
  8  3  1  0
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 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
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 17 16  1  0
 16 14  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 24 27  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
M  END
> <activity_id>
16792244

> <molregno>
2157883

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3948512

> <full_mwt>
398.51

> <full_molformula>
C22H30N4O3

> <canonical_smiles>
CC1(OC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)CCC1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    9.9172  -18.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2066  -20.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0570  -19.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4664  -19.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
 10  8  1  0
  9  8  1  0
  3  9  1  0
  8  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 18  1  0
 17 16  1  0
 16 14  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 24 27  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
M  END
> <activity_id>
16792244

> <molregno>
2157883

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3948512

> <full_mwt>
398.51

> <full_molformula>
C22H30N4O3

> <canonical_smiles>
CC1(OC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)CCC1

> <curated_values>
15.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   20.7345   -2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1989   -2.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4785   -1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1887   -2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  9  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
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 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 17  1  0
 16 15  1  0
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 17 18  1  0
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 19 20  1  0
 20 21  2  0
 21 16  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 23  2  0
 28 29  1  0
 27 30  1  0
 25 31  1  0
M  END
> <activity_id>
16792240

> <molregno>
2158965

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3949594

> <full_mwt>
422.53

> <full_molformula>
C23H30N6O2

> <canonical_smiles>
Cc1nn(C)c(C)c1C(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
0.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   18.4785   -1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7690   -2.2661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0484   -1.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8628   -1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1377   -0.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8583   -2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6431   -2.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1296   -1.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6454   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9010   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9552   -1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1887   -2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  9  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 17  1  0
 16 15  1  0
 15 13  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 23  2  0
 28 29  1  0
 27 30  1  0
 25 31  1  0
M  END
> <activity_id>
16792240

> <molregno>
2158965

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3949594

> <full_mwt>
422.53

> <full_molformula>
C23H30N6O2

> <canonical_smiles>
Cc1nn(C)c(C)c1C(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
0.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.4879   -4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -3.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    3.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <activity_id>
16667851

> <molregno>
2159531

> <standard_relation>
=

> <pubmed_id>
27490827

> <chembl_id>
CHEMBL3950160

> <full_mwt>
302.72

> <full_molformula>
C15H11ClN2O3

> <canonical_smiles>
COc1ccc(-c2cc3c(C(=O)O)n[nH]c3cc2Cl)cc1

> <curated_values>
6.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.4879   -4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -3.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    3.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 19 21  1  0
M  END
> <activity_id>
19142592

> <molregno>
2159531

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL3950160

> <full_mwt>
302.72

> <full_molformula>
C15H11ClN2O3

> <canonical_smiles>
COc1ccc(-c2cc3c(C(=O)O)n[nH]c3cc2Cl)cc1

> <curated_values>
8.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.7141   -5.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    3.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    3.1546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554   -1.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
  6 24  1  0
 24 25  1  0
 25  4  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
18862540

> <molregno>
2164382

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3955011

> <full_mwt>
452.3

> <full_molformula>
C22H15Cl2N5O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3Cl)ccc2Cl)n(-c2ccccc2)n1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.7141   -5.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    3.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    3.1546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.8550    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
  6 24  1  0
 24 25  1  0
 25  4  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
18862540

> <molregno>
2164382

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3955011

> <full_mwt>
452.3

> <full_molformula>
C22H15Cl2N5O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3Cl)ccc2Cl)n(-c2ccccc2)n1

> <curated_values>
14.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    6.7141   -5.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    1.3433    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.4545    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8550    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2388    3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
 19 20  1  0
 12 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  6 27  1  0
 27 28  1  0
 28  4  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <activity_id>
18862533

> <molregno>
2165010

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3955639

> <full_mwt>
483.86

> <full_molformula>
C23H16ClF2N5O3

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(OC(F)F)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    6.7141   -5.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8550    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6956    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
 19 20  1  0
 12 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  6 27  1  0
 27 28  1  0
 28  4  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <activity_id>
18862533

> <molregno>
2165010

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3955639

> <full_mwt>
483.86

> <full_molformula>
C23H16ClF2N5O3

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(OC(F)F)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
13.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 35 39  0  0  1  0  0  0  0  0999 V2000
    3.9010    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5987   -1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1969   -1.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8943   -3.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    4.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    5.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6579    6.9463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 14 15  1  0
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 16  8  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 11 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <activity_id>
19142613

> <molregno>
2165646

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL3956275

> <full_mwt>
481.61

> <full_molformula>
C24H35N9O2

> <canonical_smiles>
C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)C(C)(C)N)C1)CC2

> <curated_values>
5.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   20.6965   -5.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7058   -6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4226   -6.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1303   -6.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1210   -5.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4040   -4.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8877   -6.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3068   -6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1675   -5.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4584   -6.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7294   -5.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4768   -7.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5880   -4.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  9  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 17  1  0
 16 15  1  0
 15 13  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  2  0
 26 29  1  0
 28 30  1  0
M  END
> <activity_id>
16792242

> <molregno>
2167604

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3958233

> <full_mwt>
409.49

> <full_molformula>
C22H27N5O3

> <canonical_smiles>
Cc1nc(C)c(C(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)o1

> <curated_values>
1.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   20.6965   -5.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7058   -6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4226   -6.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1303   -6.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1210   -5.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4040   -4.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8877   -6.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3068   -6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1675   -5.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4584   -6.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7294   -5.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0279   -6.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2791   -5.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9287   -7.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8254   -4.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5457   -6.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8165   -5.7590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3324   -5.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5838   -7.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5880   -4.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  9  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 17  1  0
 16 15  1  0
 15 13  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  2  0
 26 29  1  0
 28 30  1  0
M  END
> <activity_id>
16792242

> <molregno>
2167604

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3958233

> <full_mwt>
409.49

> <full_molformula>
C22H27N5O3

> <canonical_smiles>
Cc1nc(C)c(C(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)o1

> <curated_values>
1.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.4879   -4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -3.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    4.0797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    3.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    5.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    4.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
M  END
> <activity_id>
19142597

> <molregno>
2168045

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL3958674

> <full_mwt>
337.78

> <full_molformula>
C15H12ClNO4S

> <canonical_smiles>
COc1ccc(-c2cc3c(S(=O)(=O)O)c[nH]c3cc2Cl)cc1

> <curated_values>
2.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   10.3428   -9.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1600   -9.4514    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7514   -8.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4515  -10.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1639  -10.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8697  -10.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8630  -11.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1547  -11.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1480  -12.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398  -13.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340  -12.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366  -11.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4490  -11.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8500   -9.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8089   -8.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4975   -7.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599   -6.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7325   -6.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0439   -7.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0850   -7.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8538  -13.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5662  -12.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2719  -13.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2653  -13.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5570  -14.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512  -13.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5687  -11.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811  -11.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9756  -14.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6168  -14.7504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1056  -15.2179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7760  -14.0762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  4 13  2  0
  8 13  1  0
  2 14  1  0
  5  2  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 14 15  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  1  0
 22 27  1  0
  9 21  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 24 29  1  0
M  END
> <activity_id>
16780424

> <molregno>
2168512

> <standard_relation>
=

> <pubmed_id>
27994738

> <chembl_id>
CHEMBL3959141

> <full_mwt>
458.46

> <full_molformula>
C23H17F3N2O3S

> <canonical_smiles>
COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ccccn3)ccc12

> <curated_values>
9.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.8631   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003    3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5374    3.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    4.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5058    5.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5636    4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  4  1  0
 14  7  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
M  END
> <activity_id>
18110960

> <molregno>
2168519

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3959148

> <full_mwt>
343.33

> <full_molformula>
C19H15F2NO3

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4(O)CCC4)cc3)c(F)c12

> <curated_values>
1.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.8631   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003    3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5374    3.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    4.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5058    5.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5636    4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  4  1  0
 14  7  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
M  END
> <activity_id>
18110960

> <molregno>
2168519

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3959148

> <full_mwt>
343.33

> <full_molformula>
C19H15F2NO3

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4(O)CCC4)cc3)c(F)c12

> <curated_values>
1.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.0796  -13.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796  -14.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7915  -15.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5036  -14.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5036  -13.9298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7915  -13.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615  -14.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725  -15.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193  -13.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326  -13.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2217  -12.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483  -13.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3616  -13.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6507  -12.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3589  -13.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2705  -16.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806  -15.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 16  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  5  9  1  0
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 17 18  1  0
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 18 20  2  0
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 22 23  2  0
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 24 25  2  0
 25 26  1  0
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 27 22  1  0
M  END
> <activity_id>
16792224

> <molregno>
2170322

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3960951

> <full_mwt>
374.49

> <full_molformula>
C20H30N4O3

> <canonical_smiles>
CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)NCc1cccnc1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 16  7  1  0
  8  7  1  0
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 22 23  2  0
 23 24  1  0
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 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <activity_id>
16792224

> <molregno>
2170322

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3960951

> <full_mwt>
374.49

> <full_molformula>
C20H30N4O3

> <canonical_smiles>
CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)NCc1cccnc1

> <curated_values>
17.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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 13  4  1  0
 13  7  1  0
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 17 27  1  0
 27 28  2  0
 28 14  1  0
M  END
> <activity_id>
19142605

> <molregno>
2171462

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL3962091

> <full_mwt>
398.85

> <full_molformula>
C21H19ClN2O4

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(CC(=O)N4CCOCC4)cc3)cc12

> <curated_values>
2.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  1  2  1  0
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 29 24  1  0
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M  END
> <activity_id>
16774662

> <molregno>
2171913

> <standard_relation>
=

> <pubmed_id>
27682507

> <chembl_id>
CHEMBL3962542

> <full_mwt>
387.49

> <full_molformula>
C23H25N5O

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(-c4ccncc4)c3)nn2CC2CC2)C1

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    8.2110   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0
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M  END
> <activity_id>
16792228

> <molregno>
2172534

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3963163

> <full_mwt>
384.52

> <full_molformula>
C22H32N4O2

> <canonical_smiles>
CC(C)(C)CC(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
9.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    3.0108   -3.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -3.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -3.7291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -4.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820   -4.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6307   -1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3418   -1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0597   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0509   -1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 11  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  5  9  1  0
  9 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 19  1  0
 18 17  1  0
 17 15  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <activity_id>
16792228

> <molregno>
2172534

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3963163

> <full_mwt>
384.52

> <full_molformula>
C22H32N4O2

> <canonical_smiles>
CC(C)(C)CC(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1

> <curated_values>
9.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 43 47  0  0  0  0  0  0  0  0999 V2000
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  -11.1107  -10.8120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1132   -9.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5819  -10.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5845   -8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3860   -7.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6420  -10.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6384  -11.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1712  -11.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074   -9.8798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7110   -8.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1783   -9.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -9.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356  -10.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780   -8.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -7.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -6.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256   -6.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -5.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -8.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -8.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -8.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167  -10.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384  -10.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755  -12.0894    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1135  -10.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -8.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454   -7.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001   -6.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -5.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -4.4016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -6.1691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 22  2  0
 30 25  1  0
 18 31  1  0
 31 32  2  0
 32 16  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 33  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
M  END
> <activity_id>
18886499

> <molregno>
2174172

> <standard_relation>
=

> <pubmed_id>
31522830

> <chembl_id>
CHEMBL3964801

> <full_mwt>
612.04

> <full_molformula>
C28H28ClF2N9O3

> <canonical_smiles>
CN(CCC#N)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1

> <curated_values>
2.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 43 47  0  0  0  0  0  0  0  0999 V2000
  -11.4837  -11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1107  -10.8120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1132   -9.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5819  -10.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5845   -8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3860   -7.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6420  -10.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6384  -11.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1712  -11.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074   -9.8798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7110   -8.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1783   -9.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -9.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356  -10.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780   -8.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -7.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -6.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256   -6.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -5.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -3.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -8.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -8.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -8.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167  -10.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384  -10.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755  -12.0894    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1135  -10.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -8.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7001   -6.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -5.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -4.4016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -6.1691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  3  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 22  2  0
 30 25  1  0
 18 31  1  0
 31 32  2  0
 32 16  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39 33  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
M  END
> <activity_id>
18886499

> <molregno>
2174172

> <standard_relation>
=

> <pubmed_id>
31522830

> <chembl_id>
CHEMBL3964801

> <full_mwt>
612.04

> <full_molformula>
C28H28ClF2N9O3

> <canonical_smiles>
CN(CCC#N)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1

> <curated_values>
2.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.4637   -3.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1706   -4.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -4.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775   -3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -5.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -5.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -4.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   -4.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7559   -3.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -2.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
  4  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 19 17  1  6
 19 20  1  0
 19 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 20  1  0
  1 28  1  0
 28 29  1  0
M  END
> <activity_id>
16667856

> <molregno>
2174787

> <standard_relation>
=

> <pubmed_id>
27490827

> <chembl_id>
CHEMBL3965416

> <full_mwt>
387.44

> <full_molformula>
C23H21N3O3

> <canonical_smiles>
COc1ccc(-c2ccc3[nH]nc(C(=O)N[C@H](CO)c4ccccc4)c3c2)cc1

> <curated_values>
1.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.8850   -6.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943   -7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -8.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198   -7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105   -6.8546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930   -6.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 11  7  1  0
  8  7  1  0
  2  8  1  0
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  9 24  1  0
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 25 30  1  0
 26 27  1  0
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 29 30  1  0
 25 31  1  0
M  END
> <activity_id>
16792230

> <molregno>
2177639

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3968268

> <full_mwt>
426.56

> <full_molformula>
C24H34N4O3

> <canonical_smiles>
CC1(CC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)CCOCC1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
  4  5  1  0
  5  6  1  0
 11  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  5  9  1  0
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 13 15  1  0
 15 16  1  0
 16 19  1  0
 18 17  1  0
 17 15  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
M  END
> <activity_id>
16792230

> <molregno>
2177639

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3968268

> <full_mwt>
426.56

> <full_molformula>
C24H34N4O3

> <canonical_smiles>
CC1(CC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)CCOCC1

> <curated_values>
1.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    8.2487   -9.0486    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
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  9 10  1  0
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  4 11  1  0
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 13 14  1  0
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  1 26  2  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 12  1  0
 15 31  1  0
M  END
> <activity_id>
16774666

> <molregno>
2177904

> <standard_relation>
=

> <pubmed_id>
27682507

> <chembl_id>
CHEMBL3968533

> <full_mwt>
424.48

> <full_molformula>
C22H25FN6O2

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@@H]2CCOC2)C1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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   -7.7969    2.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
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 13  4  1  0
 13  7  1  0
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 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
M  END
> <activity_id>
18110964

> <molregno>
2180239

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3970868

> <full_mwt>
355.82

> <full_molformula>
C20H18ClNO3

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4CCCCO4)cc3)cc12

> <curated_values>
9.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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   -0.6890   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  4  1  0
 13  7  1  0
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 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
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 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
M  END
> <activity_id>
18110964

> <molregno>
2180239

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3970868

> <full_mwt>
355.82

> <full_molformula>
C20H18ClNO3

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4CCCCO4)cc3)cc12

> <curated_values>
9.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.1461   -2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354   -0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    7.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    8.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    9.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   10.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    9.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    8.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 19 27  1  0
 27 28  2  0
 28 16  1  0
M  END
> <activity_id>
18212064

> <molregno>
2180438

> <standard_relation>
=

> <pubmed_id>
28802631

> <chembl_id>
CHEMBL3971067

> <full_mwt>
378.48

> <full_molformula>
C21H26N6O

> <canonical_smiles>
CC(C)n1cc(-c2cc(-c3ccc(CN4CCOCC4)cc3)cnc2N)nn1

> <curated_values>
26.33

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   10.0156   -4.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0117   -3.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781   -3.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7188   -3.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7190   -2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4261   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372   -2.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411   -3.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4340   -3.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9236   -3.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1779   -4.4480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9812   -4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2355   -5.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0388   -5.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5262   -4.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4006   -3.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9173   -2.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1664   -1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9650   -1.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7402   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5668   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8720   -3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6730   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2164   -3.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9601   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1552   -2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6153   -2.7915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 10 18  2  0
 18 19  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  0
 23 22  1  0
 21 23  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 16 24  1  0
M  END
> <activity_id>
16774660

> <molregno>
2182886

> <standard_relation>
=

> <pubmed_id>
27682507

> <chembl_id>
CHEMBL3973515

> <full_mwt>
387.49

> <full_molformula>
C23H25N5O

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(-c4ccccn4)c3)nn2CC2CC2)C1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    6.6417   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510   -2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683   -2.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0763   -2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -1.5440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497   -1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323   -2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -2.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708   -2.4347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -3.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181   -3.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -4.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -4.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787   -1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4971   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7718   -0.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2776   -2.6137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7642   -1.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2799   -1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5356   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5899   -1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  9  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 17  1  0
 16 15  1  0
 15 13  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 23  2  0
 28 29  1  0
 27 30  1  0
M  END
> <activity_id>
16792239

> <molregno>
2183639

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3974268

> <full_mwt>
408.51

> <full_molformula>
C22H28N6O2

> <canonical_smiles>
Cc1c(C(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)cnn1C

> <curated_values>
0.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    6.6417   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510   -2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683   -2.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0763   -2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670   -1.5440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497   -1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323   -2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -2.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708   -2.4347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -3.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4181   -3.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6418   -4.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787   -1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7718   -0.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7642   -1.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2799   -1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5356   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5899   -1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  9  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 17  1  0
 16 15  1  0
 15 13  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 23  2  0
 28 29  1  0
 27 30  1  0
M  END
> <activity_id>
16792239

> <molregno>
2183639

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3974268

> <full_mwt>
408.51

> <full_molformula>
C22H28N6O2

> <canonical_smiles>
Cc1c(C(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)cnn1C

> <curated_values>
0.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.5070   -7.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238   -6.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9105   -4.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3382   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    3.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8550    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
  9 28  1  0
 28 29  1  0
 29  7  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <activity_id>
18862529

> <molregno>
2185635

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3976264

> <full_mwt>
514.34

> <full_molformula>
C24H18Cl2FN5O3

> <canonical_smiles>
O=C(NCCO)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   11.0166   -6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8054   -3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7335    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3147    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
  9 28  1  0
 28 29  1  0
 29  7  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <activity_id>
18862529

> <molregno>
2185635

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL3976264

> <full_mwt>
514.34

> <full_molformula>
C24H18Cl2FN5O3

> <canonical_smiles>
O=C(NCCO)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
13.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   15.1717   -3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3244   -2.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6053   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9667   -1.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2720   -2.5704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9774   -2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5531   -0.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27  3  1  0
  4  5  1  0
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  8  9  1  0
 10 12  1  1
 11 10  1  0
  5 11  1  0
 10  5  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  2  1  0
  2 18  1  0
 17  1  1  0
  1 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  8 23  1  0
 23 24  1  0
 23 25  2  0
 24 27  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
M  END
> <activity_id>
16792247

> <molregno>
2187383

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3978012

> <full_mwt>
400.48

> <full_molformula>
C21H28N4O4

> <canonical_smiles>
CC1(OC(=O)N2CCC3(CC2)C[C@H]3CNC(=O)N2Cc3ccncc3C2)COC1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   15.1717   -3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5278   -2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0188   -0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9047   -1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9139   -2.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5531   -0.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27  3  1  0
  4  5  1  0
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  7  8  1  0
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 10  5  1  0
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 16  2  1  0
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 17  1  1  0
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 23 24  1  0
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 24 27  1  0
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 27 28  1  0
 28 29  1  0
 29 26  1  0
M  END
> <activity_id>
16792247

> <molregno>
2187383

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3978012

> <full_mwt>
400.48

> <full_molformula>
C21H28N4O4

> <canonical_smiles>
CC1(OC(=O)N2CCC3(CC2)C[C@H]3CNC(=O)N2Cc3ccncc3C2)COC1

> <curated_values>
11.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0
 28 29  1  0
 29 23  1  0
M  END
> <activity_id>
18240069

> <molregno>
2188137

> <standard_relation>
=

> <pubmed_id>
28445037

> <chembl_id>
CHEMBL3978766

> <full_mwt>
386.46

> <full_molformula>
C21H22N8

> <canonical_smiles>
Cc1cncc(-c2cc3c(-c4cccc(N5CCCNCC5)n4)n[nH]c3cn2)n1

> <curated_values>
3.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   23.0000   -0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7080   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 12  1  0
 11  7  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 19 20  1  0
 21 20  1  0
  2 21  1  0
 20  2  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <activity_id>
16792223

> <molregno>
2190436

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3981065

> <full_mwt>
384.48

> <full_molformula>
C21H28N4O3

> <canonical_smiles>
CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)c1cc2cnccc2[nH]1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   19.4290   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4290   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0000   -0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7080   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 12  1  0
 11  7  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 19 20  1  0
 21 20  1  0
  2 21  1  0
 20  2  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <activity_id>
16792223

> <molregno>
2190436

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3981065

> <full_mwt>
384.48

> <full_molformula>
C21H28N4O3

> <canonical_smiles>
CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)c1cc2cnccc2[nH]1

> <curated_values>
15.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    7.5717   -6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7175   -3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1576   -7.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  8  1  0
  9 10  1  0
  9 11  2  0
  4 11  1  0
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 13 14  1  0
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 13 18  2  0
 19 20  1  0
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 22 23  2  0
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 15 22  1  0
 12 13  1  0
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 26 27  1  0
 27 28  1  0
 26 28  1  0
 25 26  1  0
 10 25  1  0
  1  8  1  0
  1 29  2  0
M  END
> <activity_id>
16774664

> <molregno>
2190882

> <standard_relation>
=

> <pubmed_id>
27682507

> <chembl_id>
CHEMBL3981511

> <full_mwt>
390.49

> <full_molformula>
C22H26N6O

> <canonical_smiles>
CC(=O)N1CCc2c(c(Nc3cccc(-c4cnn(C)c4)c3)nn2CC2CC2)C1

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   11.2787  -24.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  0
  2  3  1  0
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 10  8  1  0
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 28 29  1  0
 29 26  1  0
M  END
> <activity_id>
16792245

> <molregno>
2193087

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3983716

> <full_mwt>
400.48

> <full_molformula>
C21H28N4O4

> <canonical_smiles>
CC1(OC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)COC1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   11.2787  -24.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
 10  8  1  0
  9  8  1  0
  3  9  1  0
  8  3  1  0
 10 11  1  0
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 12 14  1  0
 14 15  1  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  6 23  1  0
 23 24  1  0
 23 25  2  0
 24 27  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 26  1  0
M  END
> <activity_id>
16792245

> <molregno>
2193087

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3983716

> <full_mwt>
400.48

> <full_molformula>
C21H28N4O4

> <canonical_smiles>
CC1(OC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)COC1

> <curated_values>
11.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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   10.3402  -19.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 11  7  1  0
  8  7  1  0
  2  8  1  0
  7  2  1  0
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 13 15  1  0
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 18 17  1  0
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 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  9 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <activity_id>
16792235

> <molregno>
2193726

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3984355

> <full_mwt>
390.49

> <full_molformula>
C23H26N4O2

> <canonical_smiles>
O=C(NCC1CC12CCN(C(=O)c1ccccc1)CC2)N1Cc2ccncc2C1

> <curated_values>
7.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.7789  -20.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0680  -21.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0584  -20.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3402  -19.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 11  7  1  0
  8  7  1  0
  2  8  1  0
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 13 14  2  0
 13 15  1  0
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 18 17  1  0
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  9 24  1  0
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 25 26  1  0
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 28 29  2  0
 29 24  1  0
M  END
> <activity_id>
16792235

> <molregno>
2193726

> <standard_relation>
=

> <pubmed_id>
27541271

> <chembl_id>
CHEMBL3984355

> <full_mwt>
390.49

> <full_molformula>
C23H26N4O2

> <canonical_smiles>
O=C(NCC1CC12CCN(C(=O)c1ccccc1)CC2)N1Cc2ccncc2C1

> <curated_values>
7.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.8166   -8.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795   -7.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840   -6.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -5.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8631    3.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 10 11  2  0
 11  6  1  0
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 20 21  1  0
 15 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <activity_id>
18110962

> <molregno>
2194515

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3985144

> <full_mwt>
345.78

> <full_molformula>
C18H16ClNO4

> <canonical_smiles>
COCCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.8166   -8.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1969   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  6  1  0
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 20 21  1  0
 15 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <activity_id>
18110962

> <molregno>
2194515

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3985144

> <full_mwt>
345.78

> <full_molformula>
C18H16ClNO4

> <canonical_smiles>
COCCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1

> <curated_values>
12.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    6.4879   -4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 19 21  1  0
  5 22  1  0
 22 23  1  0
 22 24  1  0
M  END
> <activity_id>
18110971

> <molregno>
2196242

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3986871

> <full_mwt>
345.79

> <full_molformula>
C17H16ClN3O3

> <canonical_smiles>
COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.9456    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    5.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    3.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -3.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879   -4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 19 21  1  0
  5 22  1  0
 22 23  1  0
 22 24  1  0
M  END
> <activity_id>
18110971

> <molregno>
2196242

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL3986871

> <full_mwt>
345.79

> <full_molformula>
C17H16ClN3O3

> <canonical_smiles>
COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl

> <curated_values>
12.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.9456    1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8631    3.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -3.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879   -4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 19 21  1  0
  5 22  1  0
 22 23  1  0
 22 24  1  0
M  END
> <activity_id>
18670880

> <molregno>
2196242

> <standard_relation>
=

> <pubmed_id>
30036059

> <chembl_id>
CHEMBL3986871

> <full_mwt>
345.79

> <full_molformula>
C17H16ClN3O3

> <canonical_smiles>
COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.6784   -8.4208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -8.0056    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4725   -8.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2607   -8.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776   -6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9913   -7.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638   -7.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7492   -8.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9259   -8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5129   -7.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -6.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548   -6.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241   -6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -5.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2293   -4.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4410   -5.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7282   -4.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0121   -5.0687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089   -5.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7217   -6.3108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378   -5.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929   -6.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314   -3.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4848   -4.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9340   -6.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764   -6.8845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -3.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12  2  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  1  0
 15 23  1  0
 21 24  1  0
 19 25  2  0
 17 26  1  0
  6 27  1  0
  2 28  1  0
 26 29  1  0
M  END
> <activity_id>
18227486

> <molregno>
2199786

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4059875

> <full_mwt>
404.35

> <full_molformula>
C18H15F3N6O2

> <canonical_smiles>
Cc1nn2c(-c3c(C)n[nH]c3-c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1

> <curated_values>
0.94

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 47 54  0  0  0  0  0  0  0  0999 V2000
   20.2591   -2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2580   -3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9660   -3.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6757   -3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6729   -2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9643   -1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3841   -3.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0911   -3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7939   -3.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4989   -3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5018   -2.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7936   -1.7817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0825   -2.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7951   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3732   -1.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2036   -3.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2004   -4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9064   -4.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6160   -4.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6152   -3.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9086   -3.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9082   -2.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6157   -1.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5521   -1.7791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5538   -0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8501   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1401   -0.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1383   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8466   -2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3194   -3.0061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0275   -3.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0276   -1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3164   -2.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7357   -2.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7338   -3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5076   -3.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5108   -1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9833   -2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7867   -2.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1238   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6513   -1.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8417   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0277   -4.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2250    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4349    0.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6436   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 13  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 13 15  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 10 16  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 24  1  0
 30 31  1  0
 30 33  1  0
 31 35  1  0
 34 32  1  0
 32 33  1  0
 20 30  1  0
 34 35  1  0
 35 36  2  0
 36 38  1  0
 37 34  1  0
 37 38  2  0
 37 42  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 31 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 44  1  0
 27 44  1  0
M  END
> <activity_id>
18167384

> <molregno>
2200364

> <standard_relation>
=

> <pubmed_id>
28626519

> <chembl_id>
CHEMBL4060453

> <full_mwt>
635.77

> <full_molformula>
C36H41N7O4

> <canonical_smiles>
Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 47 54  0  0  0  0  0  0  0  0999 V2000
   20.2591   -2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2580   -3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9660   -3.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6757   -3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6729   -2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9643   -1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3841   -3.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0911   -3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7939   -3.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4989   -3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5018   -2.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7936   -1.7817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0825   -2.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7951   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3732   -1.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2036   -3.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2004   -4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9064   -4.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6160   -4.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6152   -3.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9086   -3.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9082   -2.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6157   -1.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5521   -1.7791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5538   -0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8501   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1401   -0.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1383   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8466   -2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3194   -3.0061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0275   -3.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0276   -1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3164   -2.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7357   -2.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7338   -3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5076   -3.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5108   -1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9833   -2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7867   -2.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1238   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6513   -1.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8417   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0277   -4.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2250    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4349    0.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6436   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 13  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 13 15  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 10 16  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 24  1  0
 30 31  1  0
 30 33  1  0
 31 35  1  0
 34 32  1  0
 32 33  1  0
 20 30  1  0
 34 35  1  0
 35 36  2  0
 36 38  1  0
 37 34  1  0
 37 38  2  0
 37 42  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 31 43  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 44  1  0
 27 44  1  0
M  END
> <activity_id>
18167384

> <molregno>
2200364

> <standard_relation>
=

> <pubmed_id>
28626519

> <chembl_id>
CHEMBL4060453

> <full_mwt>
635.77

> <full_molformula>
C36H41N7O4

> <canonical_smiles>
Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O

> <curated_values>
1.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

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    5.3071   -4.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124   -3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124   -2.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019   -3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -2.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -2.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -3.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -4.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057   -1.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7195   -4.0106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4278   -3.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349   -4.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1308   -4.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8371   -5.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5464   -4.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5450   -4.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381   -3.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <activity_id>
18087450

> <molregno>
2200791

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4060880

> <full_mwt>
269.33

> <full_molformula>
C14H11N3OS

> <canonical_smiles>
O=c1cc(SCc2ccccn2)nc2ccccn12

> <curated_values>
26.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    9.9788   -4.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180   -5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2010   -6.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7134   -6.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9256   -6.6763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073   -7.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943   -6.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973   -5.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155   -5.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9307   -5.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2206   -4.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9606   -7.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4074   -8.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7693   -7.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029   -8.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6584   -9.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3226   -7.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -7.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0459   -6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7950   -5.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834   -5.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4317   -6.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7758   -7.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672   -6.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768   -5.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612   -5.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -6.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561   -7.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -4.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -5.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -5.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828   -8.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  2 10  2  0
  9 11  2  0
 12  4  1  0
 12 13  1  0
 12 14  1  1
 13 15  1  0
 13 16  1  1
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  7 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 28 32  1  0
 29 33  1  0
 33 34  1  0
 18 35  1  0
M  END
> <activity_id>
18227515

> <molregno>
2201159

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4061248

> <full_mwt>
478.55

> <full_molformula>
C26H30N4O5

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1O

> <curated_values>
1.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2410  -15.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466  -15.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466  -16.4582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570  -16.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635  -16.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635  -15.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579  -15.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579  -14.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522  -14.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522  -13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610  -12.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610  -11.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522  -11.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434  -11.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434  -12.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670  -11.5371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809  -11.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809  -12.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700  -13.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700  -14.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873  -11.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 10 15  1  0
 12 16  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 11 19  1  0
 19 20  1  0
 17 21  1  0
M  END
> <activity_id>
18044244

> <molregno>
2201368

> <standard_relation>
=

> <pubmed_id>
28257199

> <chembl_id>
CHEMBL4061457

> <full_mwt>
281.32

> <full_molformula>
C15H15N5O

> <canonical_smiles>
Cc1ncccc1OCc1cccc2nc(N)nc(N)c12

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   21.1259   -4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1247   -5.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8328   -5.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8310   -3.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4181   -3.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4179   -3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7101   -2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1255   -2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4167   -5.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7093   -5.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4160   -6.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5396   -4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5404   -5.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2489   -5.6303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9572   -5.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9524   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2433   -3.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2390   -3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9445   -2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6497   -3.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3531   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3530   -1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6433   -1.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9337   -1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 13  2  0
 12  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
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 17 12  1  0
 17 18  1  0
 19 18  1  1
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 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <activity_id>
18073871

> <molregno>
2201404

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4061493

> <full_mwt>
329.4

> <full_molformula>
C18H23N3O3

> <canonical_smiles>
CC(C)Oc1cc2c(O[C@@H]3CCCNC3)ccnc2cc1C(N)=O

> <curated_values>
2.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   20.4167   -5.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7093   -5.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4160   -6.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6433   -1.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9337   -1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 13  2  0
 12  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END
> <activity_id>
18073871

> <molregno>
2201404

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4061493

> <full_mwt>
329.4

> <full_molformula>
C18H23N3O3

> <canonical_smiles>
CC(C)Oc1cc2c(O[C@@H]3CCCNC3)ccnc2cc1C(N)=O

> <curated_values>
2.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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   10.9560  -10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 10  1  0
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 32  4  1  0
 26 24  1  0
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 29 12  1  1
 12 37  1  0
 35 33  1  0
  7 32  1  0
 29 10  1  0
 29 22  1  0
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 17 18  1  0
 33 23  1  0
 22 13  1  0
 31  2  2  0
  4  6  1  6
 27 17  2  0
 36 31  1  0
  3 30  1  0
  3  9  2  0
  7 15  2  0
  5 34  1  0
 16  8  2  0
 23 20  2  0
 30 11  1  0
 18 26  2  0
  4 16  1  0
  5  7  1  0
 12  1  2  0
 24 25  2  0
 34  3  1  0
 25 27  1  0
 13 21  1  0
 16 35  1  0
 14 27  1  0
 36 37  1  0
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 39 40  1  0
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 46 41  1  0
 28 47  1  0
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 42 58  1  0
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 56 60  1  0
 56 61  1  0
M  END
> <activity_id>
18144080

> <molregno>
2201684

> <standard_relation>
=

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4061773

> <full_mwt>
864.07

> <full_molformula>
C45H59F2N7O6S

> <canonical_smiles>
CC(C)(C)C[C@@H]1NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O

> <curated_values>
8.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 23  1  1  0
  1  2  1  0
  2  3  1  0
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  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
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 11  5  1  0
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 27 23  1  0
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M  END
> <activity_id>
18082364

> <molregno>
2201704

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4061793

> <full_mwt>
430.96

> <full_molformula>
C17H20ClFN4O2S2

> <canonical_smiles>
O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   28.5681  -18.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0092  -16.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 20 25  1  6
M  END
> <activity_id>
18073920

> <molregno>
2201712

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4061801

> <full_mwt>
343.38

> <full_molformula>
C18H21N3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@H](C)[C@H]3C)nccc2cc1C(N)=O

> <curated_values>
13.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   24.3203  -21.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3192  -21.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0272  -22.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0255  -20.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6125  -20.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6123  -19.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6112  -22.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.1347  -18.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7890  -18.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5323  -17.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7151  -17.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4668  -18.1843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2312  -16.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5681  -18.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0092  -16.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 20 25  1  6
M  END
> <activity_id>
18073920

> <molregno>
2201712

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4061801

> <full_mwt>
343.38

> <full_molformula>
C18H21N3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@H](C)[C@H]3C)nccc2cc1C(N)=O

> <curated_values>
13.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   18.0139  -12.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0128  -13.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7208  -13.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7190  -12.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3061  -12.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3059  -11.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3048  -13.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5974  -13.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3041  -14.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4277  -12.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4284  -13.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4826   -9.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2259   -8.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4087   -8.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1604   -9.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9248   -8.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
M  END
> <activity_id>
18073913

> <molregno>
2201801

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4061890

> <full_mwt>
315.33

> <full_molformula>
C16H17N3O4

> <canonical_smiles>
COc1cc2c(OC[C@@H]3CCC(=O)N3)ccnc2cc1C(N)=O

> <curated_values>
5.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   18.0139  -12.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0128  -13.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7208  -13.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7190  -12.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3061  -12.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3059  -11.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3048  -13.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5974  -13.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3041  -14.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4277  -12.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4284  -13.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1604   -9.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
M  END
> <activity_id>
18073913

> <molregno>
2201801

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4061890

> <full_mwt>
315.33

> <full_molformula>
C16H17N3O4

> <canonical_smiles>
COc1cc2c(OC[C@@H]3CCC(=O)N3)ccnc2cc1C(N)=O

> <curated_values>
5.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.6784   -8.4208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -8.0056    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4725   -8.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2607   -8.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776   -6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1638   -7.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2241   -6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2901   -3.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146   -9.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12  2  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  1  0
 15 23  1  0
 21 24  1  0
 19 25  2  0
 17 26  1  0
  6 27  1  0
  2 28  1  0
 26 29  1  0
  4 30  1  0
M  END
> <activity_id>
18227488

> <molregno>
2202308

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4062397

> <full_mwt>
418.38

> <full_molformula>
C19H17F3N6O2

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1

> <curated_values>
8.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    5.9675   -8.0056    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2607   -8.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2901   -3.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
  7  8  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12  2  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  1  0
 15 23  1  0
 21 24  1  0
 19 25  2  0
 17 26  1  0
  6 27  1  0
  2 28  1  0
 26 29  1  0
  4 30  1  0
M  END
> <activity_id>
18376678

> <molregno>
2202308

> <standard_relation>
=

> <pubmed_id>
29456790

> <chembl_id>
CHEMBL4062397

> <full_mwt>
418.38

> <full_molformula>
C19H17F3N6O2

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1

> <curated_values>
8.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   31.2310  -19.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2299  -18.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1099  -18.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.9387  -18.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8902  -20.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0521  -19.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2176  -20.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4990  -20.8935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8251  -21.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.6462  -20.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   35.1102  -18.0704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.7061  -19.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.2713  -18.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8745  -17.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0641  -18.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  2  0
  6  5  2  0
  7 10  1  0
  9  8  1  0
  8  2  1  0
  2  7  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  9 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19  5  1  0
  5 22  1  0
 17 23  1  0
 22 24  1  0
 20 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 24  2  0
M  END
> <activity_id>
18082401

> <molregno>
2202691

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4062780

> <full_mwt>
459.01

> <full_molformula>
C19H24ClFN4O2S2

> <canonical_smiles>
CC1(C)CN2CCC[C@]2(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1

> <curated_values>
9.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.3695  -10.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794  -10.8051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5616  -12.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604  -13.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685  -14.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1140  -14.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253  -10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5419  -10.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3472  -10.6296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -9.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6731   -9.4787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4982   -8.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  2  0
 20 22  1  0
 25 21  2  0
 21 19  1  0
 26 22  2  0
 16 23  1  0
 15 24  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  1  0
 29 30  1  0
M  END
> <activity_id>
17953752

> <molregno>
2203501

> <standard_relation>
=

> <pubmed_id>
28001399

> <chembl_id>
CHEMBL4063590

> <full_mwt>
397.46

> <full_molformula>
C19H19N5O3S

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4ncn(C)c4c3)C[C@@H]2c2cnccc21

> <curated_values>
9.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   13.0586  -10.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7684  -10.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7673  -10.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822  -13.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4811  -14.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1891  -14.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1873  -13.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8960  -13.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9008  -14.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6852  -14.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1652  -13.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6774  -13.2253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7731  -14.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0657  -14.3062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7724  -15.5325    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0598  -15.1180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7744  -13.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0661  -12.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1849  -12.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8424  -11.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5876  -10.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5202  -11.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  1
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  4 17  1  0
 17 18  3  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
  2 22  1  0
 22 19  1  0
M  END
> <activity_id>
18089334

> <molregno>
2203517

> <standard_relation>
=

> <pubmed_id>
28853885

> <chembl_id>
CHEMBL4063606

> <full_mwt>
310.28

> <full_molformula>
C14H13F3N4O

> <canonical_smiles>
C[C@]1(O)CCN(c2c(C#N)c(C(F)(F)F)nc3cc[nH]c23)C1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.0544  -18.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544  -19.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664  -19.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664  -17.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785  -18.4054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750  -19.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838  -19.6438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006  -19.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042  -18.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908  -17.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932  -17.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128  -19.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0564  -15.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441  -17.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4639  -20.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4659  -19.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7540  -19.2516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334  -16.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  1
 15 16  1  0
 16 17  1  0
 18 16  1  0
 14 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 14  1  0
 16 24  1  0
M  END
> <activity_id>
18087436

> <molregno>
2203748

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4063837

> <full_mwt>
329.4

> <full_molformula>
C18H23N3O3

> <canonical_smiles>
CC(C)(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   25.6376  -15.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6376  -16.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3497  -17.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3497  -15.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0617  -15.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0582  -16.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7670  -17.0259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4838  -16.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4873  -15.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7740  -15.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7764  -14.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1959  -17.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9127  -16.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6249  -17.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6178  -17.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.3370  -16.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3497  -14.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2132  -14.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9275  -14.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7642  -16.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4770  -16.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  4 20  1  1
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 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 18 27  1  0
 27 28  3  0
M  END
> <activity_id>
18087440

> <molregno>
2203921

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4064010

> <full_mwt>
373.41

> <full_molformula>
C22H19N3O3

> <canonical_smiles>
N#Cc1cccc(COc2cc(=O)n3c(n2)COC[C@H]3Cc2ccccc2)c1

> <curated_values>
26.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 26  4  1  0
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 29 27  1  0
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 16  8  2  0
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 12  1  2  0
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M  END
> <activity_id>
18144082

> <molregno>
2204403

> <standard_relation>
=

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4064492

> <full_mwt>
911.14

> <full_molformula>
C51H58N8O6S

> <canonical_smiles>
CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H]1Cc1cscn1

> <curated_values>
2.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   42.0592   -5.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0580   -6.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7661   -6.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.3514   -4.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   40.6434   -3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.9700   -0.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 13  2  0
 12  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 23 25  2  0
M  END
> <activity_id>
18073910

> <molregno>
2204572

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4064661

> <full_mwt>
343.38

> <full_molformula>
C18H21N3O4

> <canonical_smiles>
CC(C)Oc1cc2c(OC[C@H]3CCC(=O)N3)nccc2cc1C(N)=O

> <curated_values>
10.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   42.0592   -5.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0580   -6.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7661   -6.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   44.2057   -2.2614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.9700   -0.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 13  2  0
 12  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 19 18  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 23 25  2  0
M  END
> <activity_id>
18073910

> <molregno>
2204572

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4064661

> <full_mwt>
343.38

> <full_molformula>
C18H21N3O4

> <canonical_smiles>
CC(C)Oc1cc2c(OC[C@H]3CCC(=O)N3)nccc2cc1C(N)=O

> <curated_values>
10.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   44.0208   -6.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   39.3440   -8.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6322   -9.2236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7941  -10.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6061  -10.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9458   -9.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.1533   -9.6953    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   45.7696   -7.6448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   46.3295   -7.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9364   -6.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1336   -6.4856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.2094   -6.4270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   46.2849   -5.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.1402   -7.1526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  8  1  0
  7  5  1  0
  5  6  1  0
  6  4  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17  2  1  0
  2 20  1  0
 15 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 18 27  1  0
 25 28  1  0
 24 29  1  0
M  END
> <activity_id>
18082393

> <molregno>
2204611

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4064700

> <full_mwt>
462.98

> <full_molformula>
C18H21ClF2N4O2S2

> <canonical_smiles>
Cc1nc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)sc1F

> <curated_values>
5.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   33.2531   -1.6922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.6615   -0.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6697   -3.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8208   -2.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0093   -2.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9847   -3.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.4347   -4.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.5865   -3.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   -2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3998   -3.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1151   -2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8117   -3.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5265   -2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.8375   -1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1256   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9575   -2.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7940   -4.1235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   34.6740   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4103   -2.0730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.9702   -1.4778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5771   -0.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7743   -0.9138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8500   -0.8552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  8  1  0
  7  5  1  0
  5  6  1  0
  6  4  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17  2  1  0
  2 20  1  0
 15 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 18 27  1  0
M  END
> <activity_id>
18082363

> <molregno>
2204949

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4065038

> <full_mwt>
431.95

> <full_molformula>
C16H19ClFN5O2S2

> <canonical_smiles>
O=S(=O)(Nc1ncns1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 49 56  0  0  0  0  0  0  0  0999 V2000
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   -3.7940   -1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -2.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2979    2.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    4.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9747    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    4.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7216    2.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9056    3.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 19 20  1  0
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 18 13  1  0
 16 19  2  0
 21 18  1  0
 23 24  1  0
 24 25  1  0
 22 25  2  0
 22 20  1  0
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 28 29  2  0
 26 29  1  0
 27 22  1  0
 25 28  1  0
 30 31  2  0
 31 32  1  0
 28 32  1  0
 34 35  1  0
 35 36  1  0
 33 36  1  0
 31 34  1  0
 33 32  1  0
  3 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 38  1  0
  5 41  1  1
  6  9  1  0
 34 42  2  0
 42 43  1  0
 43 44  2  0
 44 35  1  0
 44 45  1  0
 43 46  1  0
 45 47  1  0
 47 46  1  0
 47 48  1  0
 47 49  1  0
M  END
> <activity_id>
20679994

> <molregno>
2205033

> <standard_relation>
=

> <pubmed_id>
32832028

> <chembl_id>
CHEMBL4065122

> <full_mwt>
664.81

> <full_molformula>
C37H44N8O4

> <canonical_smiles>
C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1

> <curated_values>
15.1

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   43.6166  -12.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.0293  -13.2525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   44.4377  -12.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.7609  -14.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4762  -14.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1760  -14.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   45.5525  -12.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0
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  5  6  1  0
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  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
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 10  2  1  0
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 21 17  1  0
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 21  4  1  0
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 23 24  1  0
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 29 15  2  0
M  END
> <activity_id>
18082397

> <molregno>
2205652

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4065741

> <full_mwt>
459.01

> <full_molformula>
C19H24ClFN4O2S2

> <canonical_smiles>
O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCCN2CCCC3)cc1F

> <curated_values>
32.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   12.7672  -19.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5565  -19.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1400  -18.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9644  -12.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6709  -13.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3781  -12.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3786  -12.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6659  -11.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9616  -12.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2524  -11.7132    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  3  4  1  0
  3  7  2  0
  4  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  3 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20  1  1  0
 14 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  8 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 32 33  1  0
M  END
> <activity_id>
19439961

> <molregno>
2205769

> <standard_relation>
=

> <pubmed_id>
27774125

> <chembl_id>
CHEMBL4065858

> <full_mwt>
499.06

> <full_molformula>
C25H23ClN2O3S2

> <canonical_smiles>
O=C1N[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
3.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.0955  -10.0872    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0997   -9.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837   -9.6714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6256  -10.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8802   -9.9376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6649   -9.6868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6669   -8.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8836   -8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3976   -9.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5733   -9.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1630   -8.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3387   -8.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248   -9.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3351   -9.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1594   -9.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6287   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1147   -7.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6320   -6.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8475   -6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1332   -6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211   -6.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4191   -7.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1332   -7.9747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8453   -7.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7069   -7.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1352   -5.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8908   -5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3331   -8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901   -8.5483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2445   -7.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  1  0
 16 24  1  0
 22 25  1  0
 20 26  2  0
 18 27  1  0
  7 28  1  0
  2 29  1  0
 28 30  2  0
M  END
> <activity_id>
18227502

> <molregno>
2205861

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4065950

> <full_mwt>
417.35

> <full_molformula>
C18H14F3N7O2

> <canonical_smiles>
Cc1nn2c(-c3c(C=O)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(C)c2c(=O)[nH]1

> <curated_values>
1.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   12.1795  -10.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8893  -10.6194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8882   -9.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3715  -12.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704  -13.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0784  -13.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0766  -12.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7853  -12.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886  -13.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4942  -12.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077  -12.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8197  -12.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4843  -11.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6652  -11.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2146  -13.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4990  -13.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9100  -13.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7803  -11.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098  -10.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1183  -11.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1169   -9.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9385  -11.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5002  -14.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9240  -13.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9370   -9.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3518  -10.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1612  -10.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2465   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4899   -9.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  1  0
 20 22  2  0
 25 21  1  0
 21 19  2  0
 26 22  1  0
 16 23  1  0
 15 24  2  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
M  END
> <activity_id>
17953757

> <molregno>
2206170

> <standard_relation>
=

> <pubmed_id>
28001399

> <chembl_id>
CHEMBL4066259

> <full_mwt>
385.45

> <full_molformula>
C19H19N3O4S

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C[C@@H]2c2cnccc21

> <curated_values>
50.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.7456  -10.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4555  -11.0486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4544  -10.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377  -13.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365  -13.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6446  -14.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428  -12.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514  -13.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548  -13.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604  -12.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739  -13.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3858  -12.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0505  -11.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2314  -11.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7807  -13.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651  -14.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4761  -13.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465  -12.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760  -11.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5014  -10.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830  -10.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9157  -11.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5046  -11.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0520  -12.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013  -12.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7170  -11.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663  -15.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901  -14.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  2  0
 20 24  1  0
 23 21  1  0
 21 22  2  0
 22 19  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 16 28  1  0
 15 29  2  0
M  END
> <activity_id>
17953750

> <molregno>
2206260

> <standard_relation>
=

> <pubmed_id>
28001399

> <chembl_id>
CHEMBL4066349

> <full_mwt>
387.42

> <full_molformula>
C18H17N3O5S

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2cnccc21

> <curated_values>
52.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2981   -8.3418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022   -7.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870   -7.9266    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8366   -8.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -8.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8803   -7.9454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8835   -7.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0973   -6.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6109   -7.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7833   -7.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5469   -6.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0606   -4.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3477   -4.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318   -4.9897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0575   -5.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3510   -3.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5537   -6.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5534   -3.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035   -8.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
 12 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  1  0
 17 25  1  0
 23 26  1  0
 21 27  2  0
 19 28  1  0
  7 29  1  0
  2 30  1  0
 28 31  1  0
 16 32  1  0
M  END
> <activity_id>
18227479

> <molregno>
2206341

> <standard_relation>
<

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4066430

> <full_mwt>
448.41

> <full_molformula>
C20H19F3N6O3

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)c(CO)c3)nc(CO)c2c(=O)[nH]1

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   30.3163  -24.4144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.0512  -26.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
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 21 22  1  0
 22 18  1  0
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 19 24  1  1
 20 25  1  6
 24 26  1  0
M  END
> <activity_id>
18073926

> <molregno>
2206616

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4066705

> <full_mwt>
361.37

> <full_molformula>
C18H20FN3O4

> <canonical_smiles>
CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F

> <curated_values>
14.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   30.3163  -24.4144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.0512  -26.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 20 25  1  6
 24 26  1  0
M  END
> <activity_id>
18073926

> <molregno>
2206616

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4066705

> <full_mwt>
361.37

> <full_molformula>
C18H20FN3O4

> <canonical_smiles>
CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F

> <curated_values>
14.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
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  8 12  1  0
 12 13  1  0
 13 14  1  0
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 17 18  1  0
 18 19  2  0
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 18 20  1  0
  4 21  1  1
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <activity_id>
18087443

> <molregno>
2206642

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4066731

> <full_mwt>
382.85

> <full_molformula>
C21H19ClN2O3

> <canonical_smiles>
O=c1cc(OCc2cccc(Cl)c2)nc2n1[C@H](Cc1ccccc1)COC2

> <curated_values>
4.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 28 29  2  0
 29 30  1  0
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 31 32  1  0
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 33 28  1  0
M  END
> <activity_id>
18069029

> <molregno>
2206939

> <standard_relation>
=

> <pubmed_id>
28284804

> <chembl_id>
CHEMBL4067028

> <full_mwt>
462.53

> <full_molformula>
C24H22N4O4S

> <canonical_smiles>
CN1C(=O)CCC1c1cc2[nH]c(-c3ccccn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1

> <curated_values>
40.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 65 71  0  0  0  0  0  0  0  0999 V2000
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   13.3111   -8.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6691   -8.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3525   -7.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  8  2  0
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 65 61  2  0
M  END
> <activity_id>
18144073

> <molregno>
2207612

> <standard_relation>
=

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4067701

> <full_mwt>
897.11

> <full_molformula>
C50H56N8O6S

> <canonical_smiles>
O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1

> <curated_values>
0.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
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    8.9450   -6.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6820  -10.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 17 18  2  0
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 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 16 24  2  0
 23 25  2  0
 18 26  1  0
M  END
> <activity_id>
18227504

> <molregno>
2209609

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4069698

> <full_mwt>
353.43

> <full_molformula>
C18H23N7O

> <canonical_smiles>
Cc1nc(-c2cnn3c2CN(CC2CCCC2)CC3)c2c(=O)[nH]cnn12

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.0309   -5.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7724   -6.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2511   -6.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7679   -7.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9872   -7.2633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756   -7.6701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690   -7.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -6.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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  6  7  2  0
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  8  9  1  0
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  5 10  1  0
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 29 30  1  0
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 31 26  1  0
 28 32  1  0
 29 33  1  0
 32 34  1  0
 33 35  1  0
M  END
> <activity_id>
18227514

> <molregno>
2209664

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4069753

> <full_mwt>
476.58

> <full_molformula>
C27H32N4O4

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    9.7968   -4.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5384   -5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0170   -5.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  0
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  6  7  2  0
  7  8  1  0
  8  9  1  0
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  5 10  1  0
  2 10  2  0
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 27 28  1  0
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 29 33  1  0
 33 34  1  0
 18 35  1  0
 32 36  1  0
M  END
> <activity_id>
18227516

> <molregno>
2209822

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4069911

> <full_mwt>
492.58

> <full_molformula>
C27H32N4O5

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC

> <curated_values>
2.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    9.7968   -4.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5384   -5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0170   -5.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338   -6.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532   -6.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0415   -6.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350   -6.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3380   -5.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496   -4.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0547   -4.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788   -7.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306   -7.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5801   -7.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335   -7.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794   -8.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1283   -6.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9296   -6.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4778   -6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2748   -6.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8268   -5.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7740   -4.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2273   -5.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231   -6.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9210   -6.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9305   -5.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214   -4.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121   -5.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105   -6.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -6.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275   -4.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -4.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957   -5.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1789   -7.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383   -3.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  2 10  2  0
  9 11  2  0
 12  4  1  0
 12 13  1  0
 12 14  1  1
 13 15  1  0
 13 16  1  1
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  7 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 28 32  1  0
 29 33  1  0
 33 34  1  0
 18 35  1  0
 32 36  1  0
M  END
> <activity_id>
18227517

> <molregno>
2209822

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4069911

> <full_mwt>
492.58

> <full_molformula>
C27H32N4O5

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC

> <curated_values>
2.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   35.7288   -9.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4465   -9.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4454   -9.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1588  -12.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1577  -13.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8735  -13.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5910  -13.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5882  -12.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8717  -12.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3049  -13.7114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8677  -11.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4432  -12.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7270  -11.6452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4418  -13.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7266  -13.2979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.4412  -14.5389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.7206  -14.1181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.5267  -10.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2666   -9.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1985  -10.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3954  -14.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2009  -14.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6097  -13.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0567  -13.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5357  -15.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4306  -13.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  1
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
  9 11  1  0
  4 12  1  0
 12 13  3  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 11 18  1  0
 18 19  1  0
 19  2  1  0
  2 20  1  0
 20 11  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 10  1  0
 22 25  1  1
 23 26  1  6
M  END
> <activity_id>
18089333

> <molregno>
2210353

> <standard_relation>
=

> <pubmed_id>
28853885

> <chembl_id>
CHEMBL4070442

> <full_mwt>
372.35

> <full_molformula>
C16H19F3N4O3

> <canonical_smiles>
C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1

> <curated_values>
3.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   31.7040  -12.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7028  -13.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4109  -13.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4091  -12.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9961  -12.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9960  -11.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9948  -13.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2874  -13.4683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9941  -14.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1177  -12.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1184  -13.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8270  -13.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5352  -13.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5305  -12.6394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8214  -12.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8171  -11.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5226  -11.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5183  -10.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1726   -9.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9159   -8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0987   -8.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8504   -9.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6148   -8.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9517   -9.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
M  END
> <activity_id>
18073915

> <molregno>
2210426

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4070515

> <full_mwt>
329.36

> <full_molformula>
C17H19N3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)C[C@H]3C)nccc2cc1C(N)=O

> <curated_values>
10.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   31.7040  -12.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7028  -13.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4109  -13.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4091  -12.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9961  -12.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9960  -11.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9948  -13.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2874  -13.4683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9941  -14.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1177  -12.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1184  -13.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8270  -13.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5352  -13.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5305  -12.6394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8214  -12.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8171  -11.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5226  -11.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5183  -10.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1726   -9.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9159   -8.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0987   -8.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8504   -9.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6148   -8.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9517   -9.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
M  END
> <activity_id>
18073915

> <molregno>
2210426

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4070515

> <full_mwt>
329.36

> <full_molformula>
C17H19N3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)C[C@H]3C)nccc2cc1C(N)=O

> <curated_values>
10.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.0226   -8.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7325   -9.0139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7314   -8.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147  -11.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135  -11.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9216  -12.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9198  -10.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6284  -11.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6318  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3374  -10.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0509  -11.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6628  -10.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3275   -9.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5084   -9.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0577  -11.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3421  -12.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7531  -11.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6235  -10.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5530   -9.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9615   -9.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9600   -8.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3434  -13.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7801   -8.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1973   -9.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3314  -10.3413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0869  -10.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0039   -9.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4622  -10.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  1  0
 20 26  2  0
 24 21  1  0
 21 19  2  0
 16 22  1  0
 15 23  2  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 12 30  1  1
M  END
> <activity_id>
17953760

> <molregno>
2210526

> <standard_relation>
=

> <pubmed_id>
28001399

> <chembl_id>
CHEMBL4070615

> <full_mwt>
401.44

> <full_molformula>
C19H19N3O5S

> <canonical_smiles>
C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2

> <curated_values>
43.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144064

> <molregno>
2210669

> <standard_relation>
<

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4070758

> <full_mwt>
932.1

> <full_molformula>
C52H57N11O6

> <canonical_smiles>
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H]2CCCN2C1=O

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 69 76  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18144070

> <molregno>
2210677

> <standard_relation>
=

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4070766

> <full_mwt>
929.13

> <full_molformula>
C55H60N8O6

> <canonical_smiles>
O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1

> <curated_values>
0.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.9599  -10.3306    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1758   -9.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3808   -9.7469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3751   -5.2721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9055   -5.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6650   -6.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1568   -7.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6865   -8.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8937   -7.7860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1865   -8.2112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667   -7.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4540   -6.9835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613   -6.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8811   -6.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1486   -5.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7595   -8.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9543   -8.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7428   -9.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7555   -9.8732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9757  -10.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4798   -9.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6533   -9.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2562  -10.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4298  -10.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0047   -9.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4059   -8.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2282   -8.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353  -10.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4021   -8.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7175   -5.7582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7525   -8.8370    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
  6 14  2  0
 13 15  2  0
 11 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 17 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 25  2  1  0
 20 28  1  0
 18 29  1  0
  5 30  1  0
  2 31  1  0
M  END
> <activity_id>
18227490

> <molregno>
2210944

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4071033

> <full_mwt>
438.36

> <full_molformula>
C19H15F5N6O

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(C(F)F)c2c(=O)[nH]1

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   10.2217  -28.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2206  -29.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9286  -30.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9268  -28.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139  -28.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137  -27.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126  -30.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8052  -29.6636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5119  -30.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6355  -28.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6362  -29.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3448  -30.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0530  -29.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0483  -28.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392  -28.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3348  -27.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0404  -27.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0360  -26.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904  -25.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4337  -25.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6165  -25.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3682  -25.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1326  -24.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4695  -26.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9105  -24.4598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 20 25  1  6
M  END
> <activity_id>
18073924

> <molregno>
2211437

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4071526

> <full_mwt>
347.35

> <full_molformula>
C17H18FN3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@H](F)[C@H]3C)nccc2cc1C(N)=O

> <curated_values>
10.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   10.2217  -28.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2206  -29.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9286  -30.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9268  -28.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139  -28.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137  -27.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126  -30.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8052  -29.6636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5119  -30.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6355  -28.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6362  -29.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3448  -30.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0530  -29.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0483  -28.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392  -28.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3348  -27.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0404  -27.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0360  -26.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6904  -25.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4337  -25.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6165  -25.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3682  -25.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1326  -24.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4695  -26.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9105  -24.4598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 20 25  1  6
M  END
> <activity_id>
18073924

> <molregno>
2211437

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4071526

> <full_mwt>
347.35

> <full_molformula>
C17H18FN3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@H](F)[C@H]3C)nccc2cc1C(N)=O

> <curated_values>
10.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.1806   -2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034   -2.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -3.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -4.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -2.1392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -4.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3025   -7.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -6.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -8.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -8.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122   -8.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -8.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -9.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -9.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -9.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -9.9057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0122   -7.4555    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  5  7  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
 10 11  1  0
  8 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 15 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 24 23  1  0
 25 24  2  0
 26 25  1  0
 27 26  2  0
 22 27  1  0
 27 28  1  0
 23 29  1  0
M  END
> <activity_id>
18044242

> <molregno>
2212043

> <standard_relation>
=

> <pubmed_id>
28257199

> <chembl_id>
CHEMBL4072132

> <full_mwt>
432.36

> <full_molformula>
C21H23Cl2N5O

> <canonical_smiles>
Nc1nc(N)c2c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1

> <curated_values>
0.62

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.9303   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -5.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -5.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -3.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409   -4.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -5.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -5.4115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495   -5.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530   -4.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464   -3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488   -2.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549   -5.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649   -5.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8703   -5.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -2.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324   -1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5803   -5.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3932   -5.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9886   -4.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  1
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
M  END
> <activity_id>
18087438

> <molregno>
2212335

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4072424

> <full_mwt>
326.4

> <full_molformula>
C19H22N2O3

> <canonical_smiles>
O=c1cc(OCCC2CC2)nc2n1[C@H](Cc1ccccc1)COC2

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.3827  -12.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815  -13.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896  -13.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0878  -11.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9669  -10.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6735  -13.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9661  -13.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6729  -14.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7964  -12.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7972  -13.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5057  -13.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5001  -11.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4958  -11.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2013  -10.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1970   -9.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8513   -9.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5947   -8.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7774   -8.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5292   -9.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2936   -7.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 12  2  0
 11  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 18 17  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 22 24  2  0
M  END
> <activity_id>
18073912

> <molregno>
2213161

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4073250

> <full_mwt>
329.36

> <full_molformula>
C17H19N3O4

> <canonical_smiles>
CCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O

> <curated_values>
10.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   12.2936   -7.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 12  2  0
 11  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 18 17  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 22 24  2  0
M  END
> <activity_id>
18073912

> <molregno>
2213161

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4073250

> <full_mwt>
329.36

> <full_molformula>
C17H19N3O4

> <canonical_smiles>
CCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O

> <curated_values>
10.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 30 35  0  0  0  0  0  0  0  0999 V2000
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    8.2219   -3.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9713   -3.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8869   -2.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
 11 20  1  6
 10 21  1  6
 13  2  1  0
  2 22  1  0
 22 23  2  0
 23 27  1  0
 26 24  1  0
 24 25  2  0
 25 22  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END
> <activity_id>
17953747

> <molregno>
2213197

> <standard_relation>
=

> <pubmed_id>
28001399

> <chembl_id>
CHEMBL4073286

> <full_mwt>
395.44

> <full_molformula>
C20H17N3O4S

> <canonical_smiles>
O=S(=O)(c1ccc2c(c1)OCO2)N1C[C@@H]2c3ccccc3-n3ccnc3[C@@H]2C1

> <curated_values>
58.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   25.0482   -7.9614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.4566   -7.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4648   -9.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6158   -8.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8043   -8.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7797   -9.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0418  -10.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1949   -9.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9102   -9.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4691   -7.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5694   -7.1831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6451   -7.1245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.5759   -7.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  8  1  0
  7  5  1  0
  5  6  1  0
  6  4  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17  2  1  0
  2 20  1  0
 15 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 18 27  1  0
 24 28  1  0
M  END
> <activity_id>
18082367

> <molregno>
2213204

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4073293

> <full_mwt>
444.99

> <full_molformula>
C18H22ClFN4O2S2

> <canonical_smiles>
Cc1cnc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)s1

> <curated_values>
9.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  1  0  0  0  0  0999 V2000
   11.0022   -5.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0980   -4.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6358   -4.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8657   -3.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567   -2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2315   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5218   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2546    0.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877   -0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4522    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856    1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7653    2.4724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6852   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.5574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.9844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -5.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -5.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -5.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  7 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 14  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <activity_id>
18244003

> <molregno>
2213301

> <standard_relation>
=

> <pubmed_id>
28005357

> <chembl_id>
CHEMBL4073390

> <full_mwt>
406.42

> <full_molformula>
C22H19FN4O3

> <canonical_smiles>
Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2cc(C(N)=O)nc2-3)no1

> <curated_values>
10.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.2914   -9.5607    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1164   -9.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5253   -8.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3503   -8.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7663   -9.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3574  -10.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5324  -10.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5913   -9.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0726   -8.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8586   -9.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8627   -9.9583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0794  -10.2153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8263  -11.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5257   -8.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8157   -8.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2971   -7.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8089   -6.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0256   -7.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3119   -6.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5982   -7.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6023   -7.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3160   -8.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -7.8438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8886   -8.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3077   -5.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663   -5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8736   -5.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  8 12  1  0
 12 13  1  0
 10 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  1  0
 15 23  1  0
 21 24  1  0
 19 25  2  0
 17 26  1  0
 26 27  1  0
M  END
> <activity_id>
18227494

> <molregno>
2213664

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4073753

> <full_mwt>
384.83

> <full_molformula>
C18H17ClN6O2

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(Cl)cc3)nc(CO)c2c(=O)[nH]1

> <curated_values>
4.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   23.4922  -12.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9049  -13.2071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.3133  -12.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3216  -14.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4726  -13.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6611  -13.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6365  -14.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9247  -15.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0866  -15.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8986  -16.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2383  -15.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3518  -14.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0517  -14.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7670  -14.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4635  -14.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1783  -14.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1942  -13.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4893  -13.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7774  -13.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6094  -13.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4458  -15.6385    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.3258  -13.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5019  -12.3702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.0227  -13.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7387  -13.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7570  -12.4581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0533  -12.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3403  -12.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  8  1  0
  7  5  1  0
  5  6  1  0
  6  4  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17  2  1  0
  2 20  1  0
 15 21  1  0
 20 22  1  0
 18 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
M  END
> <activity_id>
18082395

> <molregno>
2214270

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4074359

> <full_mwt>
425.92

> <full_molformula>
C18H21ClFN5O2S

> <canonical_smiles>
O=S(=O)(Nc1ccncn1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.0039  -10.0247    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0081   -9.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -9.6090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5340  -10.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7887   -9.8752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5733   -9.6244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5753   -8.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920   -8.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3060   -9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4817   -9.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0714   -8.4907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2471   -8.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8332   -9.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2435   -9.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0678   -9.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5371   -7.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0231   -7.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5404   -6.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7559   -6.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0416   -6.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3295   -6.6741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3275   -7.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0416   -7.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7537   -7.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6153   -7.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0436   -5.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7993   -5.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2415   -8.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5985   -8.4859    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1529   -7.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6064   -5.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  1  0
 16 24  1  0
 22 25  1  0
 20 26  2  0
 18 27  1  0
  7 28  1  0
  2 29  1  0
 28 30  1  0
 27 31  1  0
M  END
> <activity_id>
18227500

> <molregno>
2214486

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4074575

> <full_mwt>
435.37

> <full_molformula>
C18H16F3N7O3

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(CO)c2c(=O)[nH]1

> <curated_values>
0.54

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   11.9359   -8.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458   -8.8859    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6447   -8.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1280  -10.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269  -11.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349  -12.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8331  -10.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5417  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5451  -11.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2507  -10.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9642  -10.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5762  -10.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2408   -9.5946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4217   -9.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9711  -11.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2555  -12.1371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6665  -11.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5368  -10.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4663   -8.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8734   -8.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6950   -9.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6805  -12.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1083   -8.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -8.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0030   -7.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2464   -7.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  1  0
 20 22  2  0
 25 21  1  0
 21 19  2  0
 26 22  1  0
 16 23  1  0
 15 24  2  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
M  END
> <activity_id>
17953758

> <molregno>
2214784

> <standard_relation>
=

> <pubmed_id>
28001399

> <chembl_id>
CHEMBL4074873

> <full_mwt>
383.43

> <full_molformula>
C19H17N3O4S

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@@H]2c2cnccc21

> <curated_values>
69.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    5.3695  -10.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794  -10.8051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -9.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5604  -13.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685  -14.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667  -12.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753  -12.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787  -13.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843  -12.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978  -12.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0097  -12.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744  -11.5138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1140  -14.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253  -10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5419  -10.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3472  -10.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -9.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6731   -9.4787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  2  0
 20 22  1  0
 25 21  2  0
 21 19  1  0
 26 22  2  0
 16 23  1  0
 15 24  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
M  END
> <activity_id>
17953753

> <molregno>
2214867

> <standard_relation>
=

> <pubmed_id>
28001399

> <chembl_id>
CHEMBL4074956

> <full_mwt>
384.42

> <full_molformula>
C18H16N4O4S

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4ocnc4c3)C[C@@H]2c2cnccc21

> <curated_values>
25.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.7983   -7.6257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024   -6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0874   -7.2105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365   -8.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -7.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3801   -7.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3833   -6.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5971   -6.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1108   -6.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834   -6.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689   -7.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456   -7.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327   -6.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470   -6.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8744   -6.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271   -8.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3436   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8299   -4.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3488   -4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5606   -4.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478   -3.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319   -4.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8414   -5.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574   -5.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4126   -5.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8511   -3.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042   -3.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0534   -5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3963   -6.0895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038   -8.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
 12 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  1  0
 17 25  1  0
 23 26  1  0
 21 27  2  0
 19 28  1  0
  7 29  1  0
  2 30  1  0
 16 31  1  0
M  END
> <activity_id>
18227481

> <molregno>
2215292

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4075381

> <full_mwt>
432.41

> <full_molformula>
C20H19F3N6O2

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)c(CO)c3)nc(C)c2c(=O)[nH]1

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   31.6462  -20.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6450  -21.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3531  -22.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3513  -20.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9384  -20.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9382  -19.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9370  -22.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2296  -21.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9363  -22.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0599  -20.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0607  -21.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7692  -22.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4775  -21.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4727  -20.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7636  -20.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7593  -19.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4648  -19.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4605  -18.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0409  -17.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7927  -17.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5570  -16.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8582  -17.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1155  -17.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6570  -17.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8503  -16.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.6923  -18.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 23  1  0
 22 19  1  0
 19 20  1  0
 20 18  1  0
 19 21  2  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
 22 25  1  1
 23 26  1  1
M  END
> <activity_id>
18073921

> <molregno>
2215463

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4075552

> <full_mwt>
327.34

> <full_molformula>
C17H17N3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@@H]4C[C@H]34)nccc2cc1C(N)=O

> <curated_values>
11.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   31.6462  -20.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6450  -21.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3531  -22.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3513  -20.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9384  -20.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9382  -19.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9370  -22.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2296  -21.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9363  -22.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0599  -20.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0607  -21.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7692  -22.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4775  -21.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4727  -20.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7636  -20.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7593  -19.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4648  -19.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4605  -18.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0409  -17.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7927  -17.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5570  -16.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8582  -17.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1155  -17.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6570  -17.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8503  -16.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.6923  -18.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 23  1  0
 22 19  1  0
 19 20  1  0
 20 18  1  0
 19 21  2  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
 22 25  1  1
 23 26  1  1
M  END
> <activity_id>
18073921

> <molregno>
2215463

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4075552

> <full_mwt>
327.34

> <full_molformula>
C17H17N3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@@H]4C[C@H]34)nccc2cc1C(N)=O

> <curated_values>
11.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   10.4102   -5.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1494   -5.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6324   -6.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1449   -7.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3571   -6.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6391   -7.2939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9261   -6.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9291   -6.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6471   -5.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3622   -6.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6523   -4.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921   -7.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8388   -8.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2005   -8.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0345   -8.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0899   -9.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7538   -7.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5622   -7.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1155   -7.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9196   -7.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4766   -6.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2258   -5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4144   -5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8626   -6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   -7.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -6.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5089   -6.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933   -5.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777   -6.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -6.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884   -7.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -4.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641   -5.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8138   -8.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5167   -4.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  2 10  2  0
  9 11  2  0
 12  4  1  0
 12 13  1  0
 12 14  1  1
 13 15  1  0
 13 16  1  6
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  7 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 28 32  1  0
 29 33  1  0
 18 34  1  0
 32 35  1  0
M  END
> <activity_id>
18227510

> <molregno>
2216310

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4076399

> <full_mwt>
478.55

> <full_molformula>
C26H30N4O5

> <canonical_smiles>
COc1cc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)ccc1O

> <curated_values>
1.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.7983   -7.6257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024   -6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0874   -7.2105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365   -8.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -7.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3801   -7.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3833   -6.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5971   -6.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1108   -6.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834   -6.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8299   -4.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5606   -4.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478   -3.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319   -4.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8511   -3.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042   -3.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0534   -5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3963   -6.0895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0534   -2.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
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 13  2  1  0
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  8 17  1  0
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 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 20 25  1  0
 17 25  1  0
 23 26  1  0
 21 27  2  0
 19 28  1  0
  7 29  1  0
  2 30  1  0
 28 31  1  0
M  END
> <activity_id>
18227483

> <molregno>
2216553

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4076642

> <full_mwt>
432.41

> <full_molformula>
C20H19F3N6O2

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)c(C)c3)nc(CO)c2c(=O)[nH]1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 42  0  0  0  0  0  0  0  0999 V2000
    3.3018   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -3.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -4.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7123   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   -3.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5403   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1898   -1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 13  1  0
  2 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 23 24  1  0
 24 25  2  0
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 26 27  1  0
 27 23  2  0
 20 23  1  0
 26 28  1  0
 21 29  1  0
 29 30  1  0
 29 31  1  0
 32 33  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  9 32  1  0
M  END
> <activity_id>
18271009

> <molregno>
2216659

> <standard_relation>
=

> <pubmed_id>
28892380

> <chembl_id>
CHEMBL4076748

> <full_mwt>
510.59

> <full_molformula>
C27H32F2N6O2

> <canonical_smiles>
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 42  0  0  0  0  0  0  0  0999 V2000
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    3.3018   -3.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -4.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   -3.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5947   -4.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  7 13  1  0
  2 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 23 24  1  0
 24 25  2  0
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 27 23  2  0
 20 23  1  0
 26 28  1  0
 21 29  1  0
 29 30  1  0
 29 31  1  0
 32 33  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  9 32  1  0
M  END
> <activity_id>
18271009

> <molregno>
2216659

> <standard_relation>
=

> <pubmed_id>
28892380

> <chembl_id>
CHEMBL4076748

> <full_mwt>
510.59

> <full_molformula>
C27H32F2N6O2

> <canonical_smiles>
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1

> <curated_values>
15.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 64 69  0  0  0  0  0  0  0  0999 V2000
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    5.6266  -11.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9480  -12.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6834  -12.6721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2663  -12.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910  -11.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4945   -5.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802   -4.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640   -5.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666   -5.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7815   -6.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0203   -9.8947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 21 10  1  0
 11 31  1  0
 32  4  1  0
 26 24  1  0
  5 14  1  1
 30 19  1  6
 29 12  1  1
 12 37  1  0
 35 33  1  0
  7 32  1  0
 29 10  1  0
 29 22  1  0
 33 28  1  6
 17 18  1  0
 33 23  1  0
 22 13  1  0
 31  2  2  0
  4  6  1  6
 27 17  2  0
 36 31  1  0
  3 30  1  0
  3  9  2  0
  7 15  2  0
  5 34  1  0
 16  8  2  0
 23 20  2  0
 30 11  1  0
 18 26  2  0
  4 16  1  0
  5  7  1  0
 12  1  2  0
 24 25  2  0
 34  3  1  0
 25 27  1  0
 13 21  1  0
 16 35  1  0
 14 27  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 41 40  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
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 45 46  2  0
 46 41  1  0
 28 47  1  0
  6 48  1  0
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 59 60  1  0
 60 61  2  0
 61 56  1  0
 42 62  1  0
 44 63  1  0
 59 64  1  0
M  END
> <activity_id>
18144078

> <molregno>
2216684

> <standard_relation>
=

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4076773

> <full_mwt>
902.05

> <full_molformula>
C47H54F3N7O6S

> <canonical_smiles>
CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O

> <curated_values>
7.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   22.0264  -18.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4675  -17.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
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 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 20 25  1  1
M  END
> <activity_id>
18073919

> <molregno>
2216823

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4076912

> <full_mwt>
343.38

> <full_molformula>
C18H21N3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@@H](C)[C@H]3C)nccc2cc1C(N)=O

> <curated_values>
15.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   17.7787  -21.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7775  -22.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4856  -22.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4838  -21.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0709  -21.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0695  -22.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3621  -22.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0689  -23.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1924  -21.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1932  -22.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0264  -18.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4675  -17.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
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 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 20 25  1  1
M  END
> <activity_id>
18073919

> <molregno>
2216823

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4076912

> <full_mwt>
343.38

> <full_molformula>
C18H21N3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@@H](C)[C@H]3C)nccc2cc1C(N)=O

> <curated_values>
15.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 65 70  0  0  0  0  0  0  0  0999 V2000
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   11.3713   -7.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 22  1  0
 21 10  1  0
 11 31  1  0
 32  4  1  0
 26 24  1  0
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 29 12  1  1
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 29 10  1  0
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 17 18  1  0
 33 23  1  0
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 36 31  1  0
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  7 15  2  0
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 16  8  2  0
 23 20  2  0
 30 11  1  0
 18 26  2  0
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 55 47  1  0
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 59 60  1  0
 60 61  2  0
 61 62  1  0
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 63 64  1  0
 64 65  2  0
 65 60  1  0
M  END
> <activity_id>
18144081

> <molregno>
2216928

> <standard_relation>
=

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4077017

> <full_mwt>
914.09

> <full_molformula>
C48H57F2N7O7S

> <canonical_smiles>
CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O

> <curated_values>
6.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   31.8366   -6.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8366   -7.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5451   -6.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5451   -5.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2550   -5.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2550   -4.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5451   -4.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8351   -4.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8351   -5.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9621   -4.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6772   -4.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6772   -5.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9651   -5.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9651   -6.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3888   -4.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5471   -8.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5474   -8.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8369   -9.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1247   -8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1278   -8.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4114   -9.3616    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.2546   -9.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9666   -9.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
  4  9  1  0
  6 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  5 13  1  0
 13 14  1  0
 11 15  1  0
  2 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  2  1  0
 19 21  1  0
 22 23  3  0
 17 22  1  0
M  END
> <activity_id>
18044243

> <molregno>
2216972

> <standard_relation>
=

> <pubmed_id>
28257199

> <chembl_id>
CHEMBL4077061

> <full_mwt>
309.3

> <full_molformula>
C16H12FN5O

> <canonical_smiles>
N#Cc1cc(F)cc(OCc2cccc3nc(N)nc(N)c23)c1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2906   -8.3333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947   -7.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803   -7.9185    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8255   -8.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807   -8.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8682   -7.9373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8713   -7.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0859   -6.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6001   -7.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733   -7.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3593   -8.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5368   -8.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241   -7.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5382   -6.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3649   -6.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1186   -8.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8326   -6.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3184   -5.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   -4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0503   -4.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3382   -4.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230   -4.9846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197   -5.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3318   -6.2254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472   -5.8127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9044   -6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3414   -3.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930   -3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5409   -6.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890   -6.7985    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
 12 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  1  0
 17 25  1  0
 23 26  1  0
 21 27  2  0
 19 28  1  0
  7 29  1  0
  2 30  1  0
M  END
> <activity_id>
18227478

> <molregno>
2217037

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4077126

> <full_mwt>
416.41

> <full_molformula>
C20H19F3N6O

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)c(C)c3)nc(C)c2c(=O)[nH]1

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   25.4567   -9.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4567  -10.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1620  -11.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1620   -9.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8673   -9.9177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8638  -10.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5659  -11.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2759  -10.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2794   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5728   -9.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5752   -8.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9813  -11.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6913  -10.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3967  -11.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3897  -11.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0942  -12.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8052  -11.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8072  -11.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1021  -10.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1620   -8.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4543   -8.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4588   -7.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7519   -7.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0432   -7.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0458   -8.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7533   -8.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5158  -10.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  4 20  1  1
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 18 27  1  0
M  END
> <activity_id>
18087441

> <molregno>
2217628

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4077717

> <full_mwt>
363.42

> <full_molformula>
C21H21N3O3

> <canonical_smiles>
Cc1cccc(COc2cc(=O)n3c(n2)COC[C@H]3Cc2ccccc2)n1

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   10.1588   -9.9465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1630   -9.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4470   -9.5307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6892  -10.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9439   -9.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7287   -9.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7307   -8.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9473   -8.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4612   -9.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6369   -9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2265   -8.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4021   -8.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9882   -9.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3986   -9.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2230   -9.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6924   -7.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1784   -7.0144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6957   -6.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9111   -6.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1967   -6.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4845   -6.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4825   -7.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1967   -7.8339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9089   -7.4235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7703   -7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988   -5.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9545   -5.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3969   -8.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7535   -8.4076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  1  0
 16 24  1  0
 22 25  1  0
 20 26  2  0
 18 27  1  0
  7 28  1  0
  2 29  1  0
M  END
> <activity_id>
18227499

> <molregno>
2217850

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4077939

> <full_mwt>
403.37

> <full_molformula>
C18H16F3N7O

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(C)c2c(=O)[nH]1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   12.1644   -5.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9014   -5.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854   -6.4844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8956   -7.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1088   -6.8916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -7.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771   -6.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791   -6.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3980   -5.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1149   -6.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4042   -4.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469   -7.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5919   -8.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9530   -8.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7858   -8.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8428   -9.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5080   -7.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3141   -7.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8692   -7.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6752   -7.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2299   -6.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9791   -5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1682   -5.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6170   -6.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9608   -7.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482   -6.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573   -6.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5456   -5.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283   -6.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272   -6.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395   -7.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5497   -4.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152   -5.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3994   -6.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2662   -4.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5651   -8.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570   -6.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  2 10  2  0
  9 11  2  0
 12  4  1  0
 12 13  1  0
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  7 25  1  0
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 29 33  1  0
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 32 35  1  0
 18 36  1  0
 17 37  1  0
M  END
> <activity_id>
18227508

> <molregno>
2217905

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4077994

> <full_mwt>
508.58

> <full_molformula>
C27H32N4O6

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CC(O)C(O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC

> <curated_values>
0.56

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 68 74  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0
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 16  8  2  0
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  5  7  1  0
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 68 63  1  0
M  END
> <activity_id>
18144071

> <molregno>
2218509

> <standard_relation>
=

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4078598

> <full_mwt>
918.15

> <full_molformula>
C55H63N7O6

> <canonical_smiles>
O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1

> <curated_values>
1.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  6  4  1  0
  5  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
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 21 22  1  0
 22 23  2  0
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 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <activity_id>
18087448

> <molregno>
2218558

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4078647

> <full_mwt>
379.8

> <full_molformula>
C20H14ClN3O3

> <canonical_smiles>
O=c1cc(OCc2cccc(Cl)c2)nc2ccc(Oc3cccnc3)cn12

> <curated_values>
7.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 67 73  0  0  0  0  0  0  0  0999 V2000
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    9.9530  -11.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1644  -11.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9177   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7721   -5.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702   -4.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537   -4.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -4.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -5.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -7.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5042   -5.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 19 10  1  0
 11 25  1  0
 26  4  1  0
  5 14  1  1
 24 17  1  6
 23 12  1  1
 12 31  1  0
 29 27  1  0
  7 26  1  0
 23 10  1  0
 23 20  1  0
 27 22  1  6
 27 21  1  0
 20 13  1  0
 25  2  2  0
  4  6  1  6
 30 25  1  0
  3 24  1  0
  3  9  2  0
  7 15  2  0
  5 28  1  0
 16  8  2  0
 21 18  2  0
 24 11  1  0
  4 16  1  0
  5  7  1  0
 12  1  2  0
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 13 19  1  0
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 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 34  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 22 41  1  0
  6 42  1  0
 17 43  1  0
 43 44  1  0
 41 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 41  1  0
 42 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 42  1  0
 14 54  1  0
 44 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 55  1  0
 54 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 54  1  0
 26 66  1  0
 28 67  1  0
M  END
> <activity_id>
18144083

> <molregno>
2218711

> <standard_relation>
=

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4078800

> <full_mwt>
925.17

> <full_molformula>
C52H60N8O6S

> <canonical_smiles>
CN1C(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2cscn2)N(C)C(=O)[C@H]1Cc1ccccc1

> <curated_values>
4.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   21.7078  -19.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7067  -20.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4147  -20.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1244  -20.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1215  -19.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4129  -18.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4047  -18.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0643  -17.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8095  -16.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9922  -16.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7421  -17.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4145  -21.3116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2855  -16.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3690  -15.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0310  -15.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6915  -15.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4376  -14.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6203  -14.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9168  -13.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7297  -13.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5831  -13.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8752  -12.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3543  -11.8768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0623  -12.4547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.6590  -11.7461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2392  -16.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5759  -15.5143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5009  -12.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  6  7  1  0
  3 12  1  0
 15 13  1  0
 13 14  1  0
 13  9  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  1
 24 25  1  0
 24 26  1  0
 24 27  1  0
 15 28  1  1
 14 29  1  1
 23 30  1  0
M  END
> <activity_id>
18172132

> <molregno>
2218991

> <standard_relation>
=

> <pubmed_id>
29498843

> <chembl_id>
CHEMBL4079080

> <full_mwt>
399.34

> <full_molformula>
C18H17F4N3O3

> <canonical_smiles>
O=C(O[C@H](CO)C(F)(F)F)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    9.4747  -21.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736  -22.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1816  -22.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1798  -21.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669  -21.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667  -20.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655  -22.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581  -22.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8892  -22.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5977  -22.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3060  -22.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3013  -21.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2890  -19.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9433  -18.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6867  -17.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8695  -17.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6212  -18.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3856  -17.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7224  -18.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3256  -18.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1046  -18.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 24 25  1  0
 25 26  1  0
M  END
> <activity_id>
18073918

> <molregno>
2219154

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4079243

> <full_mwt>
359.38

> <full_molformula>
C18H21N3O5

> <canonical_smiles>
COC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12

> <curated_values>
12.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    9.4747  -21.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736  -22.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1816  -22.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1798  -21.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669  -21.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667  -20.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655  -22.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581  -22.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649  -23.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884  -21.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8892  -22.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5977  -22.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3060  -22.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3013  -21.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5921  -21.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5878  -20.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2933  -19.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2890  -19.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9433  -18.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6867  -17.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8695  -17.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6212  -18.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3856  -17.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7224  -18.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3256  -18.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1046  -18.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 24 25  1  0
 25 26  1  0
M  END
> <activity_id>
18073918

> <molregno>
2219154

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4079243

> <full_mwt>
359.38

> <full_molformula>
C18H21N3O5

> <canonical_smiles>
COC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12

> <curated_values>
12.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   15.3173   -8.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7974   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3173   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401   -7.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310   -7.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1219   -7.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1219   -8.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310   -8.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401   -8.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5678   -6.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9895   -6.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3593   -6.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7078   -7.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169   -7.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169   -6.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7078   -6.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9987   -6.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9987   -7.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896   -6.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5847   -6.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7078   -8.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9987   -8.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169   -8.9271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  3 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 17 19  1  0
 21 22  1  0
 13 21  1  0
  6 14  1  0
  7 23  1  0
M  END
> <activity_id>
18110968

> <molregno>
2219214

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL4079303

> <full_mwt>
332.74

> <full_molformula>
C16H13ClN2O4

> <canonical_smiles>
COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)c(OC)n1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   15.3173   -8.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7974   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1219   -7.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1219   -8.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310   -8.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401   -8.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5678   -6.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9895   -6.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3593   -6.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7078   -7.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169   -7.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169   -6.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7078   -6.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9987   -6.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5847   -6.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7078   -8.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9987   -8.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169   -8.9271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  3 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 17 19  1  0
 21 22  1  0
 13 21  1  0
  6 14  1  0
  7 23  1  0
M  END
> <activity_id>
18110968

> <molregno>
2219214

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL4079303

> <full_mwt>
332.74

> <full_molformula>
C16H13ClN2O4

> <canonical_smiles>
COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)c(OC)n1

> <curated_values>
14.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    6.6826   -7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -8.0056    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170   -9.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2607   -8.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776   -6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9913   -7.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638   -7.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2764   -6.8845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -3.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5445   -3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  1  0
 16 24  1  0
 22 25  1  0
 20 26  2  0
 18 27  1  0
  7 28  1  0
  2 29  1  0
 27 30  1  0
 30 31  1  0
M  END
> <activity_id>
18227485

> <molregno>
2220175

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4080264

> <full_mwt>
432.41

> <full_molformula>
C20H19F3N6O2

> <canonical_smiles>
COCc1nc(-c2c(C)nn(C)c2-c2ccc(C(F)(F)F)cc2)n2nc(C)[nH]c(=O)c12

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    8.3979   -7.9698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  8  1  0
  7  5  1  0
  5  6  1  0
  6  4  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17  2  1  0
  2 20  1  0
 15 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 18 27  1  0
 24 28  1  0
M  END
> <activity_id>
18082365

> <molregno>
2220464

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4080553

> <full_mwt>
448.95

> <full_molformula>
C17H19ClF2N4O2S2

> <canonical_smiles>
O=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 61 66  0  0  0  0  0  0  0  0999 V2000
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 54 55  2  0
 55 47  1  0
 19 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 56  1  0
M  END
> <activity_id>
18144076

> <molregno>
2220945

> <standard_relation>
=

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4081034

> <full_mwt>
848.08

> <full_molformula>
C47H57N7O6S

> <canonical_smiles>
CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O

> <curated_values>
6.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 48  7  1  0
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 39 37  1  0
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 41 25  1  0
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 60 47  1  0
 18  5  1  0
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 43 20  1  0
 10 23  2  0
  8 50  1  0
 24 12  2  0
 36 32  2  0
 45 16  1  0
 28 39  2  0
 11 15  1  0
  7 24  1  0
  8 10  1  0
 17  2  2  0
 37 38  2  0
 50  6  1  0
 40 46  2  0
 31 18  1  0
  4 33  1  0
 25 11  1  0
 38 42  1  0
 21 34  1  0
 24 51  1  0
 22 42  1  0
 11 30  2  0
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 26 52  2  0
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 69 64  1  0
M  END
> <activity_id>
18144066

> <molregno>
2221262

> <standard_relation>
<

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4081351

> <full_mwt>
934.11

> <full_molformula>
C52H59N11O6

> <canonical_smiles>
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCc2ccccc2)C(=O)[C@H]2CCCN2C1=O

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.8648    1.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2937    2.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4358    1.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2937    0.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
  6  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  9  2  1  0
 12  3  1  0
 13 14  1  0
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 16 12  1  0
 17 18  1  0
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  8 24  1  0
  5 25  1  0
 25 26  1  0
M  END
> <activity_id>
18073925

> <molregno>
2221622

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4081711

> <full_mwt>
361.37

> <full_molformula>
C18H20FN3O4

> <canonical_smiles>
CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12

> <curated_values>
9.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    3.2937    0.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
  6  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  9  2  1  0
 12  3  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 12  1  0
 17 18  1  0
 18 19  1  0
 13 19  1  0
 14 17  1  0
 17 20  1  6
 20 21  1  0
 18 22  1  6
 19 23  2  0
  8 24  1  0
  5 25  1  0
 25 26  1  0
M  END
> <activity_id>
18073925

> <molregno>
2221622

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4081711

> <full_mwt>
361.37

> <full_molformula>
C18H20FN3O4

> <canonical_smiles>
CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12

> <curated_values>
9.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   10.0044   -9.0799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9339   -7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3424   -8.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410   -7.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243  -11.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1481  -11.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1611   -7.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5782   -7.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1626   -8.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -9.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4678   -8.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3848   -8.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8878   -9.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  1  0
 20 26  2  0
 24 21  1  0
 21 19  2  0
 16 22  1  0
 15 23  2  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
  4 30  1  0
M  END
> <activity_id>
17953761

> <molregno>
2222101

> <standard_relation>
=

> <pubmed_id>
28001399

> <chembl_id>
CHEMBL4082190

> <full_mwt>
402.43

> <full_molformula>
C19H18N2O6S

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2cc(O)ccc21

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    9.3704  -13.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0784  -13.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0766  -12.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7853  -12.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886  -13.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4942  -12.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077  -12.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4843  -11.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7803  -11.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3518  -10.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1612  -10.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2465   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4899   -9.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  1  0
 20 22  2  0
 25 21  1  0
 21 19  2  0
 26 22  1  0
 16 23  1  0
 15 24  2  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
M  END
> <activity_id>
17953756

> <molregno>
2222595

> <standard_relation>
=

> <pubmed_id>
28001399

> <chembl_id>
CHEMBL4082684

> <full_mwt>
385.45

> <full_molformula>
C19H19N3O4S

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCC4)C[C@@H]2c2cnccc21

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   10.9041   -7.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4745   -6.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498   -6.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811   -7.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891   -7.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3726   -6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6530   -5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3766   -7.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1896   -9.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  7  2  0
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 10 11  1  0
  5 11  2  0
  6  8  2  0
  9 12  1  0
 10 13  1  0
  2  3  1  0
  1  2  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  1 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  1  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 27 33  1  0
M  END
> <activity_id>
18120791

> <molregno>
2222656

> <standard_relation>
=

> <pubmed_id>
29035567

> <chembl_id>
CHEMBL4082745

> <full_mwt>
454.91

> <full_molformula>
C27H19ClN2O3

> <canonical_smiles>
Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O

> <curated_values>
6.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   10.9041   -7.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4745   -6.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498   -6.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811   -7.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891   -7.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3726   -6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6530   -5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456   -6.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620   -7.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6858   -7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217   -5.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546   -7.5781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   13.3766   -7.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1896   -9.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  7  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  5 11  2  0
  6  8  2  0
  9 12  1  0
 10 13  1  0
  2  3  1  0
  1  2  1  0
 12 14  2  0
 14 15  1  0
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 16 19  1  0
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 20 21  1  0
 21 22  2  0
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 27 28  1  0
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 29  1  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 27 33  1  0
M  END
> <activity_id>
18375376

> <molregno>
2222656

> <standard_relation>
=

> <pubmed_id>
29348809

> <chembl_id>
CHEMBL4082745

> <full_mwt>
454.91

> <full_molformula>
C27H19ClN2O3

> <canonical_smiles>
Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O

> <curated_values>
9.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   26.5092  -18.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
 18 19  2  0
 19 14  1  0
 17  3  1  0
  3 20  1  0
 15 21  1  0
 20 22  1  0
 18 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  2  0
  1 28  1  1
M  END
> <activity_id>
18082400

> <molregno>
2222841

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4082930

> <full_mwt>
448.95

> <full_molformula>
C17H19ClF2N4O2S2

> <canonical_smiles>
O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]23CCCN2C[C@@H](F)C3)cc1F

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   24.9064  -12.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9053  -13.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6133  -13.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6115  -12.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1986  -12.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1984  -11.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1972  -13.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4898  -13.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1966  -14.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3201  -12.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3209  -13.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0294  -13.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7377  -13.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7330  -12.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0239  -12.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0195  -11.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7251  -11.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7207  -10.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3750   -9.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1184   -9.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3012   -9.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0529   -9.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8173   -8.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
M  END
> <activity_id>
18073914

> <molregno>
2223566

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4083655

> <full_mwt>
314.34

> <full_molformula>
C17H18N2O4

> <canonical_smiles>
COc1cc2c(OC[C@@H]3CCC(=O)N3)cccc2cc1C(N)=O

> <curated_values>
14.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   24.9064  -12.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9053  -13.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6133  -13.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6115  -12.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1986  -12.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1984  -11.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1972  -13.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4898  -13.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1966  -14.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3201  -12.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3209  -13.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0294  -13.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7377  -13.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7330  -12.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0239  -12.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0195  -11.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3750   -9.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3012   -9.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0529   -9.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8173   -8.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
M  END
> <activity_id>
18073914

> <molregno>
2223566

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4083655

> <full_mwt>
314.34

> <full_molformula>
C17H18N2O4

> <canonical_smiles>
COc1cc2c(OC[C@@H]3CCC(=O)N3)cccc2cc1C(N)=O

> <curated_values>
14.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   18.9192   -4.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6291   -5.0724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.6280   -4.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113   -7.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1101   -7.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8182   -8.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8164   -6.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5250   -7.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5284   -7.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2340   -6.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9475   -7.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5594   -6.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2241   -5.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4050   -5.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9543   -7.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387   -8.3236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6497   -7.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5201   -6.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4496   -5.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8581   -5.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6750   -4.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8566   -4.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0893   -5.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6783   -5.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2256   -6.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9750   -6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8906   -5.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2400   -9.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6637   -8.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  2  0
 20 24  1  0
 23 21  1  0
 21 22  2  0
 22 19  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 16 28  1  0
 15 29  2  0
M  END
> <activity_id>
17953748

> <molregno>
2223598

> <standard_relation>
=

> <pubmed_id>
28001399

> <chembl_id>
CHEMBL4083687

> <full_mwt>
386.43

> <full_molformula>
C19H18N2O5S

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2ccccc21

> <curated_values>
46.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   18.9192   -4.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6291   -5.0724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.6280   -4.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113   -7.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1101   -7.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8182   -8.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8164   -6.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5250   -7.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5284   -7.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2340   -6.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9475   -7.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5594   -6.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2241   -5.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4050   -5.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9543   -7.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387   -8.3236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6497   -7.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5201   -6.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4496   -5.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8581   -5.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6750   -4.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8566   -4.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0893   -5.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6783   -5.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2256   -6.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9750   -6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8906   -5.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2400   -9.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6637   -8.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  2  0
 20 24  1  0
 23 21  1  0
 21 22  2  0
 22 19  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 16 28  1  0
 15 29  2  0
M  END
> <activity_id>
18685584

> <molregno>
2223598

> <standard_relation>
=

> <pubmed_id>
28575722

> <chembl_id>
CHEMBL4083687

> <full_mwt>
386.43

> <full_molformula>
C19H18N2O5S

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2ccccc21

> <curated_values>
44.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 40 45  0  0  0  0  0  0  0  0999 V2000
    7.5491  -14.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574  -15.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605  -15.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9671  -15.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2587  -13.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845  -15.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3824  -15.0388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3043  -14.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8786  -13.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7045  -13.7432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3462  -13.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7204  -14.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6349  -14.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365  -12.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199  -16.2527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1629  -13.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868  -16.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957  -16.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3980  -17.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1022  -16.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  1  0
 21 22  1  0
 22 23  2  0
 20 23  1  0
 15 21  2  0
 17 24  1  0
 11 16  1  0
  7  8  1  0
  4  7  1  0
  1 25  1  0
 25 26  2  0
 27 25  1  1
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 28 33  1  0
 31 33  1  0
 28 34  1  1
 31 35  1  1
 24 36  1  0
  7 37  1  1
 37 38  1  0
 38 39  1  0
 38 40  2  0
M  END
> <activity_id>
18228535

> <molregno>
2223961

> <standard_relation>
=

> <pubmed_id>
29627981

> <chembl_id>
CHEMBL4084050

> <full_mwt>
522.69

> <full_molformula>
C29H42N6O3

> <canonical_smiles>
CCc1ccn2ccnc2c1N1CCCN([C@@H](CC(N)=O)C2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1

> <curated_values>
1.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.6652   -8.4041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694   -7.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557   -7.9897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4517   -8.2616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2384   -8.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2416   -7.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4569   -6.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9715   -7.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1456   -7.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -8.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980   -7.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9116   -6.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7375   -6.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2039   -5.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6893   -4.9468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2090   -4.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4223   -4.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109   -4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963   -4.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7045   -5.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4191   -5.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -5.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7141   -3.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4640   -3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9104   -6.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640   -6.8708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2678   -3.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1944   -9.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5217   -2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7045   -6.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12  2  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  1  0
 15 23  1  0
 21 24  1  0
 19 25  2  0
 17 26  1  0
  6 27  1  0
  2 28  1  0
 26 29  1  0
  4 30  1  0
 29 31  1  0
 22 32  1  0
M  CHG  2  22   1  32  -1
M  END
> <activity_id>
18227489

> <molregno>
2224018

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4084107

> <full_mwt>
448.41

> <full_molformula>
C20H19F3N6O3

> <canonical_smiles>
COCc1nc(-c2c(C)nn(C)c2-c2ccc(C(F)(F)F)cc2)n2c1c(=O)[nH]c(C)[n+]2[O-]

> <curated_values>
7.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   38.8441  -21.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8429  -22.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5510  -22.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5492  -20.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1363  -20.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1361  -19.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1349  -22.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4275  -21.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1342  -23.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2578  -21.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2585  -21.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9671  -22.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6753  -21.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6706  -21.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.9615  -20.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9572  -19.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.6627  -19.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6584  -18.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2388  -17.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9905  -18.2421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7549  -16.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.0561  -17.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3134  -18.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8549  -17.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0482  -16.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   42.8902  -18.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.6303  -17.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 23  1  0
 22 19  1  0
 19 20  1  0
 20 18  1  0
 19 21  2  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
 22 25  1  1
 23 26  1  1
 24 27  1  1
M  END
> <activity_id>
18073922

> <molregno>
2224139

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4084228

> <full_mwt>
341.37

> <full_molformula>
C18H19N3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@@H]4[C@@H](C)[C@@H]43)nccc2cc1C(N)=O

> <curated_values>
13.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   38.8441  -21.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8429  -22.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5510  -22.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5492  -20.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1363  -20.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1361  -19.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1349  -22.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4275  -21.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1342  -23.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2578  -21.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2585  -21.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9671  -22.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6753  -21.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6706  -21.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.9615  -20.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9572  -19.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.6627  -19.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6584  -18.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2388  -17.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9905  -18.2421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7549  -16.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.0561  -17.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3134  -18.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8549  -17.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0482  -16.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   42.8902  -18.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.6303  -17.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 23  1  0
 22 19  1  0
 19 20  1  0
 20 18  1  0
 19 21  2  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
 22 25  1  1
 23 26  1  1
 24 27  1  1
M  END
> <activity_id>
18073922

> <molregno>
2224139

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4084228

> <full_mwt>
341.37

> <full_molformula>
C18H19N3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@@H]4[C@@H](C)[C@@H]43)nccc2cc1C(N)=O

> <curated_values>
13.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.4492  -13.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619  -13.9335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703  -13.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231  -15.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295  -14.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857  -14.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935  -15.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210  -15.8932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435  -16.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555  -16.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953  -16.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088  -15.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086  -15.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239  -15.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205  -15.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353  -15.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511  -14.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463  -13.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344  -14.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663  -14.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028  -16.3649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2828  -13.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190  -14.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790  -13.7191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1859  -13.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831  -13.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588  -13.0966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  8  1  0
  7  5  1  0
  5  6  1  0
  6  4  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17  2  1  0
  2 20  1  0
 15 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 18 27  1  0
M  END
> <activity_id>
18082403

> <molregno>
2224554

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4084643

> <full_mwt>
430.96

> <full_molformula>
C17H20ClFN4O2S2

> <canonical_smiles>
O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 72 79  0  0  0  0  0  0  0  0999 V2000
    4.9783  -13.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449   -9.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4352   -7.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720  -12.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775  -12.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -9.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6541  -11.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9885  -11.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5177   -8.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597  -14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2411   -8.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6555  -10.3137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1691   -6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9474   -6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5016   -4.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3384  -10.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0285   -9.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3490   -9.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9951   -9.0138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 36 35  1  0
 34 14  1  0
 16 47  1  0
 48  7  1  0
  5  1  2  0
  1 40  1  0
 39 37  1  0
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 45 29  1  6
 44 17  1  1
 17 61  1  0
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 44 35  1  0
 49 43  1  6
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 49 36  1  0
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 41 25  1  0
 33 19  1  0
  4 31  2  0
 35 21  1  0
 47  3  2  0
  7  9  1  6
 42 27  2  0
 60 47  1  0
 18  5  1  0
  6 45  1  0
  6 13  2  0
 43 20  1  0
 10 23  2  0
  8 50  1  0
 24 12  2  0
 36 32  2  0
 45 16  1  0
 28 39  2  0
 11 15  1  0
  7 24  1  0
  8 10  1  0
 17  2  2  0
 37 38  2  0
 50  6  1  0
 40 46  2  0
 31 18  1  0
  4 33  1  0
 25 11  1  0
 38 42  1  0
 21 34  1  0
 24 51  1  0
 22 42  1  0
 11 30  2  0
 19 46  1  0
 20 41  1  0
 26 52  2  0
 52 53  1  0
 53 55  1  0
 54 26  1  0
 54 55  2  0
 55 56  1  0
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 59 54  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
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 65 64  1  0
 65 66  2  0
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 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 65  1  0
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 68 72  1  0
M  END
> <activity_id>
18144069

> <molregno>
2224746

> <standard_relation>
<

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4084835

> <full_mwt>
984.12

> <full_molformula>
C53H59F2N11O6

> <canonical_smiles>
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C1=O

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   12.1819   -8.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486  -11.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6474  -12.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3589  -12.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3571  -10.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0690  -11.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0724  -12.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7814  -10.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982  -11.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1130  -10.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7761  -10.0753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532  -10.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5051  -12.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7861  -12.6298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2037  -11.7932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641  -10.5575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0074   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4179  -10.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4163   -8.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2419  -10.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7874  -13.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2178  -12.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2403   -8.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6572   -9.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6471   -7.9314    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.4782   -9.3648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  1  0
 20 22  2  0
 25 21  1  0
 21 19  2  0
 26 22  1  0
 16 23  1  0
 15 24  2  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
M  END
> <activity_id>
17953759

> <molregno>
2225030

> <standard_relation>
=

> <pubmed_id>
28001399

> <chembl_id>
CHEMBL4085119

> <full_mwt>
395.84

> <full_molformula>
C17H15ClFN3O3S

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)C[C@@H]2c2cnccc21

> <curated_values>
49.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   35.6248  -28.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6237  -29.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3317  -29.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3299  -28.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9170  -28.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9168  -27.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9156  -29.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2083  -29.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9150  -30.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0386  -28.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0393  -29.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7478  -29.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4561  -29.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4514  -28.5623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   38.8368  -24.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0942  -25.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6356  -25.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8290  -24.0329    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.6709  -26.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.4111  -24.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 23  1  0
 22 19  1  0
 19 20  1  0
 20 18  1  0
 19 21  2  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
 22 25  1  1
 23 26  1  1
 24 27  1  1
M  END
> <activity_id>
18073927

> <molregno>
2225110

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4085199

> <full_mwt>
359.36

> <full_molformula>
C18H18FN3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@@]4(F)[C@@H]3[C@@H]4C)nccc2cc1C(N)=O

> <curated_values>
16.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   35.6248  -28.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6237  -29.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3317  -29.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3299  -28.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9170  -28.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9168  -27.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9156  -29.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2083  -29.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9150  -30.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0386  -28.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0393  -29.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7478  -29.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4561  -29.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4514  -28.5623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   37.7379  -27.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   39.0942  -25.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6356  -25.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8290  -24.0329    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.6709  -26.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.4111  -24.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 23  1  0
 22 19  1  0
 19 20  1  0
 20 18  1  0
 19 21  2  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
 22 25  1  1
 23 26  1  1
 24 27  1  1
M  END
> <activity_id>
18073927

> <molregno>
2225110

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4085199

> <full_mwt>
359.36

> <full_molformula>
C18H18FN3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@@]4(F)[C@@H]3[C@@H]4C)nccc2cc1C(N)=O

> <curated_values>
16.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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   25.7663  -22.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4716  -22.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4716  -20.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1768  -21.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1734  -22.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8754  -22.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5855  -22.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5889  -21.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8824  -20.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8847  -20.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2909  -22.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0009  -22.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7063  -22.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4716  -20.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3527  -18.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3554  -19.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0628  -20.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7882  -23.3532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.5866  -23.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9992  -22.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4557  -22.2119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8124  -22.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  1
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 14  2  0
 24 26  1  0
M  END
> <activity_id>
18087439

> <molregno>
2225483

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4085572

> <full_mwt>
369.45

> <full_molformula>
C19H19N3O3S

> <canonical_smiles>
Cc1csc(COc2cc(=O)n3c(n2)COC[C@H]3Cc2ccccc2)n1

> <curated_values>
26.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   13.5839   -4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348   -4.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8226   -5.6510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3446   -6.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5570   -6.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8451   -6.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288   -6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1244   -5.2582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8362   -4.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5525   -5.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8276   -4.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4170   -6.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6058   -7.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3934   -7.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3979   -8.1826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6156   -8.4396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8932   -8.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637   -8.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6478   -7.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0571   -7.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8824   -7.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8224   -7.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4131   -8.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -6.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  2 10  2  0
  9 11  2  0
  7 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 21 24  1  0
 24 25  1  0
 14 26  1  0
M  END
> <activity_id>
18227497

> <molregno>
2225714

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4085803

> <full_mwt>
351.37

> <full_molformula>
C17H17N7O2

> <canonical_smiles>
COc1ccc(-c2[nH]nc(C)c2-c2nc(C)c3c(=O)[nH]c(C)nn23)cn1

> <curated_values>
1.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   14.3413   -6.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0948   -7.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6464   -6.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   -5.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4319   -6.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248   -7.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9143   -6.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   -7.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4834   -6.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4894   -6.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2018   -5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9163   -6.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7052   -5.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171   -6.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6995   -7.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374   -7.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9196   -8.5599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4316   -9.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6473   -8.9657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9309   -9.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205   -8.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224   -8.1370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389   -7.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6535   -8.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450   -6.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6820  -10.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2639   -8.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
  9 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 16 24  2  0
 23 25  2  0
 18 26  1  0
  2 27  1  0
M  END
> <activity_id>
18227505

> <molregno>
2225775

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4085864

> <full_mwt>
369.43

> <full_molformula>
C18H23N7O2

> <canonical_smiles>
Cc1nc(-c2cnn3c2CN(CC2CCCC2O)CC3)c2c(=O)[nH]cnn12

> <curated_values>
1.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   14.3413   -6.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0948   -7.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6464   -6.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   -5.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4319   -6.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248   -7.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9143   -6.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   -7.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4834   -6.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4894   -6.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2018   -5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9163   -6.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7052   -5.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171   -6.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6995   -7.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374   -7.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9196   -8.5599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4316   -9.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6473   -8.9657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9309   -9.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205   -8.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224   -8.1370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389   -7.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6535   -8.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450   -6.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6820  -10.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2639   -8.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
  9 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 16 24  2  0
 23 25  2  0
 18 26  1  0
  2 27  1  0
M  END
> <activity_id>
18227506

> <molregno>
2225775

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4085864

> <full_mwt>
369.43

> <full_molformula>
C18H23N7O2

> <canonical_smiles>
Cc1nc(-c2cnn3c2CN(CC2CCCC2O)CC3)c2c(=O)[nH]cnn12

> <curated_values>
1.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   13.7297   -8.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7742   -8.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7742   -9.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6509  -10.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2859  -11.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9567   -9.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6509   -8.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2859   -7.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9802   -6.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2859   -5.3714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0940   -7.5080    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1398   -7.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1626   -6.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  4  1  0
  7  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 10  1  0
 11 12  2  0
 12 13  1  0
 14 13  2  0
 14 15  1  0
 16 14  1  0
 17 16  2  0
 17 11  1  0
  8 17  1  0
M  END
> <activity_id>
18271338

> <molregno>
2226054

> <standard_relation>
=

> <pubmed_id>
29111717

> <chembl_id>
CHEMBL4086143

> <full_mwt>
232.21

> <full_molformula>
C12H9FN2O2

> <canonical_smiles>
O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1

> <curated_values>
25.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   24.3878   -2.2411    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.7962   -1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8045   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9555   -2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1440   -2.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1194   -3.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4075   -4.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5694   -5.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3814   -5.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8347   -3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5346   -3.8259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2499   -3.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9464   -3.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6612   -3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6771   -2.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9722   -2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2603   -2.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0923   -2.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9287   -4.6725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.8087   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5450   -2.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.1049   -2.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7118   -1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9090   -1.4627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9848   -1.4041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  8  1  0
  7  5  1  0
  5  6  1  0
  6  4  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17  2  1  0
  2 20  1  0
 15 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 18 27  1  0
M  END
> <activity_id>
18082362

> <molregno>
2226397

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4086486

> <full_mwt>
415.49

> <full_molformula>
C16H19F2N5O2S2

> <canonical_smiles>
O=S(=O)(Nc1ncns1)c1cc(F)c(NCC23CCCN2CCC3)cc1F

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   13.7024   -2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7024   -3.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4077   -4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4077   -2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1130   -2.7818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1095   -3.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8115   -4.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5216   -3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5250   -2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8185   -2.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8208   -1.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2270   -4.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9370   -3.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0529   -4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3477   -3.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7614   -3.6216    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
M  END
> <activity_id>
18087446

> <molregno>
2226406

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4086495

> <full_mwt>
290.75

> <full_molformula>
C15H15ClN2O2

> <canonical_smiles>
O=c1cc(OCc2cccc(Cl)c2)nc2n1CCCC2

> <curated_values>
26.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  1  0  0  0  0  0999 V2000
    7.1461   -2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    4.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0913    5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8088   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   10.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    9.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827    9.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    8.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
 14 15  1  0
 15 16  2  0
 16  8  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 23  1  0
M  END
> <activity_id>
18240068

> <molregno>
2227075

> <standard_relation>
=

> <pubmed_id>
28445037

> <chembl_id>
CHEMBL4087164

> <full_mwt>
388.48

> <full_molformula>
C21H24N8

> <canonical_smiles>
CCn1cc(-c2cc3c(-c4cccc(N5CCC[C@@H](N)C5)n4)n[nH]c3cn2)cn1

> <curated_values>
0.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.7099  -19.7075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198  -20.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187  -19.2970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528  -18.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655  -19.4516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739  -18.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821  -20.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331  -20.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971  -21.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852  -21.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471  -22.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591  -22.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1124  -20.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5380  -19.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2064  -21.8830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0864  -19.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624  -18.6147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8247  -19.8327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3846  -19.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9915  -18.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1887  -18.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  2  0
  6  5  2  0
  7 10  1  0
  9  8  1  0
  8  2  1  0
  2  7  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19  5  1  0
  5 22  1  0
 17 23  1  0
 22 24  1  0
 20 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 24  2  0
M  END
> <activity_id>
18082398

> <molregno>
2227078

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4087167

> <full_mwt>
466.94

> <full_molformula>
C17H18ClF3N4O2S2

> <canonical_smiles>
O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CC(F)(F)C3)cc1F

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   14.3763   -9.5058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8564   -8.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3763   -8.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6032   -8.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8941   -8.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1850   -8.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1850   -9.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8941   -9.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6032   -9.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6309   -7.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4183   -7.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0526   -6.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709   -8.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4759   -8.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4759   -7.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0619   -8.0294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3528   -6.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6478   -7.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4759   -9.6638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  3 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 17 19  1  0
  6 14  1  0
  7 21  1  0
M  END
> <activity_id>
18110966

> <molregno>
2227100

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL4087189

> <full_mwt>
302.72

> <full_molformula>
C15H11ClN2O3

> <canonical_smiles>
COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   14.3763   -9.5058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8564   -8.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3763   -8.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6032   -8.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8941   -8.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1850   -8.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1850   -9.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8941   -9.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6032   -9.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6309   -7.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4183   -7.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0526   -6.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709   -8.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4759   -8.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4759   -7.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7709   -6.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -7.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -8.0294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3528   -6.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6478   -7.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4759   -9.6638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  3 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 17 19  1  0
  6 14  1  0
  7 21  1  0
M  END
> <activity_id>
18110966

> <molregno>
2227100

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL4087189

> <full_mwt>
302.72

> <full_molformula>
C15H11ClN2O3

> <canonical_smiles>
COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1

> <curated_values>
19.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.6784   -8.4208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -8.0056    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2607   -8.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776   -6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9913   -7.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638   -7.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7492   -8.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9259   -8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9273   -6.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2241   -6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -5.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7282   -4.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0121   -5.0687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089   -5.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7217   -6.3108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7314   -3.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4848   -4.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9340   -6.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764   -6.8845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -3.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6857   -7.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146   -9.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12  2  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  1  0
 15 23  1  0
 21 24  1  0
 19 25  2  0
 17 26  1  0
  6 27  1  0
  2 28  1  0
 26 29  1  0
 27 30  1  0
  4 31  1  0
M  END
> <activity_id>
18227487

> <molregno>
2228053

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4088142

> <full_mwt>
434.38

> <full_molformula>
C19H17F3N6O3

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.6784   -8.4208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -8.0056    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4725   -8.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2607   -8.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776   -6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9913   -7.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638   -7.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7492   -8.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9259   -8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5129   -7.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -6.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548   -6.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241   -6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -5.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2293   -4.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4410   -5.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7282   -4.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0121   -5.0687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089   -5.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7217   -6.3108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378   -5.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929   -6.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314   -3.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4848   -4.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9340   -6.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764   -6.8845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -3.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6857   -7.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146   -9.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  9 14  1  0
 12  2  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  1  0
 15 23  1  0
 21 24  1  0
 19 25  2  0
 17 26  1  0
  6 27  1  0
  2 28  1  0
 26 29  1  0
 27 30  1  0
  4 31  1  0
M  END
> <activity_id>
18376680

> <molregno>
2228053

> <standard_relation>
=

> <pubmed_id>
29456790

> <chembl_id>
CHEMBL4088142

> <full_mwt>
434.38

> <full_molformula>
C19H17F3N6O3

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1

> <curated_values>
5.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   10.1807   -4.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9222   -5.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4009   -6.2106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9177   -6.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1370   -6.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4254   -7.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7188   -6.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7218   -5.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4334   -5.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -5.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4385   -4.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1627   -7.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6144   -8.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639   -7.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8173   -8.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8632   -9.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3134   -7.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8617   -6.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6586   -6.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2106   -6.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9621   -5.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1579   -5.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6111   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070   -7.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143   -5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -5.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   -5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -6.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003   -7.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -4.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4795   -5.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  2 10  2  0
  9 11  2  0
 12  4  1  0
 12 13  1  0
 12 14  1  1
 13 15  1  0
 13 16  1  6
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  7 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 28 32  1  0
 29 33  1  0
 18 34  1  0
 32 35  1  0
 33 36  1  0
M  END
> <activity_id>
18227511

> <molregno>
2228217

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4088306

> <full_mwt>
492.58

> <full_molformula>
C27H32N4O5

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   10.1807   -4.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9222   -5.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4009   -6.2106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9177   -6.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1370   -6.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4254   -7.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7188   -6.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7218   -5.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4385   -4.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1627   -7.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6144   -8.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8173   -8.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8632   -9.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5122   -7.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3134   -7.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8617   -6.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6586   -6.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2106   -6.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8943   -6.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003   -7.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -4.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -5.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5627   -8.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221   -4.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -5.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  2 10  2  0
  9 11  2  0
 12  4  1  0
 12 13  1  0
 12 14  1  1
 13 15  1  0
 13 16  1  6
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  7 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 28 32  1  0
 29 33  1  0
 18 34  1  0
 32 35  1  0
 33 36  1  0
M  END
> <activity_id>
18227512

> <molregno>
2228217

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4088306

> <full_mwt>
492.58

> <full_molformula>
C27H32N4O5

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC

> <curated_values>
2.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 39 44  0  0  0  0  0  0  0  0999 V2000
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   34.3151  -25.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.3711  -29.9862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3703  -31.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.6810  -25.8658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  5  2  0
  6  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  7  9  1  0
  8 11  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 22  2  0
 21 20  2  0
 20 17  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 24 26  2  0
 26 27  1  0
 28 23  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  6
 30 32  1  0
 30 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 27 37  1  0
 27 38  2  0
 14 39  1  0
M  END
> <activity_id>
19142600

> <molregno>
2228807

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4088896

> <full_mwt>
527.6

> <full_molformula>
C30H30FN5O3

> <canonical_smiles>
C[C@H](CN1CCOCC1)n1/c(=N\C(N)=O)[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc21

> <curated_values>
0.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 64 69  0  0  0  0  0  0  0  0999 V2000
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    8.4234   -8.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1680  -10.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 22  1  0
 21 10  1  0
 11 31  1  0
 32  4  1  0
 26 24  1  0
  5 14  1  1
 30 19  1  6
 29 12  1  1
 12 37  1  0
 35 33  1  0
  7 32  1  0
 29 10  1  0
 29 22  1  0
 33 28  1  6
 17 18  1  0
 33 23  1  0
 22 13  1  0
 31  2  2  0
  4  6  1  6
 27 17  2  0
 36 31  1  0
  3 30  1  0
  3  9  2  0
  7 15  2  0
  5 34  1  0
 16  8  2  0
 23 20  2  0
 30 11  1  0
 18 26  2  0
  4 16  1  0
  5  7  1  0
 12  1  2  0
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 34  3  1  0
 25 27  1  0
 13 21  1  0
 16 35  1  0
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 61 64  1  0
M  END
> <activity_id>
18144074

> <molregno>
2228837

> <standard_relation>
=

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4088926

> <full_mwt>
870.11

> <full_molformula>
C51H63N7O6

> <canonical_smiles>
CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC1=O

> <curated_values>
4.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.4433   -8.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1486   -7.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7381   -8.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406   -7.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -7.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3880   -8.4127    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
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 10  5  1  0
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  2 12  1  0
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 19 14  1  0
 18 20  1  0
M  END
> <activity_id>
18087449

> <molregno>
2228984

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4089073

> <full_mwt>
286.72

> <full_molformula>
C15H11ClN2O2

> <canonical_smiles>
O=c1cc(OCc2cccc(Cl)c2)nc2ccccn12

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  5  1  0
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M  END
> <activity_id>
18073908

> <molregno>
2229530

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4089619

> <full_mwt>
329.4

> <full_molformula>
C18H23N3O3

> <canonical_smiles>
CC(C)Oc1cc2c(O[C@@H]3CCCNC3)nccc2cc1C(N)=O

> <curated_values>
11.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  4  1  1  0
  1  5  1  0
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  6  8  1  0
  2  9  1  0
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M  END
> <activity_id>
18073908

> <molregno>
2229530

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4089619

> <full_mwt>
329.4

> <full_molformula>
C18H23N3O3

> <canonical_smiles>
CC(C)Oc1cc2c(O[C@@H]3CCCNC3)nccc2cc1C(N)=O

> <curated_values>
11.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

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 16  8  2  0
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M  END
> <activity_id>
18144079

> <molregno>
2229758

> <standard_relation>
=

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4089847

> <full_mwt>
890.11

> <full_molformula>
C47H61F2N7O6S

> <canonical_smiles>
CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O

> <curated_values>
3.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18227482

> <molregno>
2230482

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4090571

> <full_mwt>
448.41

> <full_molformula>
C20H19F3N6O3

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)c(C)c3)nc(CO)c2c(=O)[nH]1

> <curated_values>
1.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   12.6706  -11.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3759  -10.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0812  -11.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0777  -11.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7797  -12.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4898  -11.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4932  -11.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7867  -10.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890   -9.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1952  -12.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9052  -11.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6106  -12.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3759   -9.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7271  -11.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4357  -11.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9566   -9.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  1
 15 16  1  0
 16 17  1  0
 18 16  1  0
 14 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 14  1  0
 24 25  3  0
 22 24  1  0
 16 26  1  0
M  END
> <activity_id>
18087434

> <molregno>
2230623

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4090712

> <full_mwt>
353.42

> <full_molformula>
C20H23N3O3

> <canonical_smiles>
CC(C)(C)C[C@@H]1COCc2nc(OCc3cccc(C#N)c3)cc(=O)n21

> <curated_values>
25.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   40.0286  -19.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7452  -19.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7441  -18.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6238  -18.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.0404  -18.9144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   46.4527  -18.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4044  -20.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5663  -19.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7317  -20.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0131  -20.8926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   47.4747  -18.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6242  -18.0696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   48.2200  -19.2991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   48.7852  -18.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3884  -17.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5780  -18.1290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  2  0
  6  5  2  0
  7 10  1  0
  9  8  1  0
  8  2  1  0
  2  7  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  9 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19  5  1  0
  5 22  1  0
 17 23  1  0
 22 24  1  0
 20 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 24  2  0
M  END
> <activity_id>
18082402

> <molregno>
2230642

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4090731

> <full_mwt>
459.01

> <full_molformula>
C19H24ClFN4O2S2

> <canonical_smiles>
CC1(C)CN2CCC[C@@]2(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   39.9625  -12.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9614  -13.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6694  -14.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6676  -12.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2547  -12.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2545  -11.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2534  -14.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5460  -13.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2527  -14.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3763  -12.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3770  -13.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0856  -14.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.0800  -12.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0756  -11.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   42.7768  -10.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4312   -9.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1745   -9.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3573   -9.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1090   -9.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8734   -8.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.2103  -10.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3862  -11.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 24 25  1  0
M  END
> <activity_id>
18073916

> <molregno>
2231345

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4091434

> <full_mwt>
343.38

> <full_molformula>
C18H21N3O4

> <canonical_smiles>
CC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12

> <curated_values>
17.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   39.9625  -12.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9614  -13.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6694  -14.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6676  -12.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2547  -12.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2545  -11.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2534  -14.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5460  -13.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2527  -14.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3763  -12.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3770  -13.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0856  -14.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7938  -13.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7891  -12.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.0800  -12.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0756  -11.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.7812  -11.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7768  -10.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4312   -9.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1745   -9.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3573   -9.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1090   -9.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8734   -8.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.2103  -10.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3862  -11.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 24 25  1  0
M  END
> <activity_id>
18073916

> <molregno>
2231345

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4091434

> <full_mwt>
343.38

> <full_molformula>
C18H21N3O4

> <canonical_smiles>
CC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12

> <curated_values>
17.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   12.4890   -4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4890   -4.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1943   -5.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1943   -3.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8996   -4.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8961   -4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5981   -5.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3082   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3116   -4.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6051   -3.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6074   -2.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0136   -5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7236   -4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4290   -5.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1943   -2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7855   -2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4219   -6.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1265   -6.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8375   -6.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8395   -5.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1343   -4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5455   -4.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2541   -4.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  1
 15 16  1  0
 16 17  1  0
 18 16  1  0
 14 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 14  1  0
 24 25  3  0
 22 24  1  0
M  END
> <activity_id>
18087435

> <molregno>
2231531

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4091620

> <full_mwt>
339.39

> <full_molformula>
C19H21N3O3

> <canonical_smiles>
CC(C)C[C@@H]1COCc2nc(OCc3cccc(C#N)c3)cc(=O)n21

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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M  END
> <activity_id>
18144065

> <molregno>
2231546

> <standard_relation>
<

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4091635

> <full_mwt>
920.09

> <full_molformula>
C51H57N11O6

> <canonical_smiles>
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(Cc2ccccc2)C(=O)[C@H]2CCCN2C1=O

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   14.3041   -7.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
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  9 10  1  0
 10 11  2  0
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M  END
> <activity_id>
18227491

> <molregno>
2231781

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4091870

> <full_mwt>
454.36

> <full_molformula>
C19H15F5N6O2

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(C(F)F)c2c(=O)[nH]1

> <curated_values>
6.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
  3 13  2  0
 12  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  2  9  1  0
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 12 13  1  0
 13 14  1  0
 14 15  2  0
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M  END
> <activity_id>
18073909

> <molregno>
2232249

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4092338

> <full_mwt>
343.38

> <full_molformula>
C18H21N3O4

> <canonical_smiles>
CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O

> <curated_values>
10.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   37.5889   -2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2433   -1.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9866   -1.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1694   -1.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9211   -1.9065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6855   -0.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 13  2  0
 12  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 19 18  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 23 25  2  0
M  END
> <activity_id>
18073909

> <molregno>
2232249

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4092338

> <full_mwt>
343.38

> <full_molformula>
C18H21N3O4

> <canonical_smiles>
CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O

> <curated_values>
10.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   34.3220   -6.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7348   -7.3506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.1432   -6.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1514   -8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3024   -8.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4909   -8.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4664   -8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7545   -9.3103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9164  -10.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7284  -10.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0682   -9.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1816   -8.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8815   -8.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5968   -8.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2933   -8.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0081   -8.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0240   -7.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3192   -7.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6072   -7.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4392   -7.7774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2757   -9.7820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   36.1557   -7.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8919   -7.7314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.4519   -7.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0588   -6.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2560   -6.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3317   -6.5137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.4073   -5.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  8  1  0
  7  5  1  0
  5  6  1  0
  6  4  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17  2  1  0
  2 20  1  0
 15 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 18 27  1  0
 25 28  1  0
M  END
> <activity_id>
18082368

> <molregno>
2232290

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4092379

> <full_mwt>
444.99

> <full_molformula>
C18H22ClFN4O2S2

> <canonical_smiles>
Cc1csc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)n1

> <curated_values>
6.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.9589  -10.3295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1749   -9.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3799   -9.7459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3737   -5.2715    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9041   -5.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6637   -6.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1554   -7.3502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6851   -8.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924   -7.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1853   -8.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4656   -7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4529   -6.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1601   -6.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8798   -6.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1474   -5.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7584   -8.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9529   -8.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7413   -9.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7540   -9.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9743  -10.1400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4785   -9.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6521   -9.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2550  -10.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4287  -10.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0036   -9.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -8.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2270   -8.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4005   -8.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7160   -5.7576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7516   -8.8360    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
  6 14  2  0
 13 15  2  0
 11 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 17 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 25  2  1  0
 18 28  1  0
  5 29  1  0
  2 30  1  0
M  END
> <activity_id>
18227492

> <molregno>
2232740

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4092829

> <full_mwt>
424.33

> <full_molformula>
C18H13F5N6O

> <canonical_smiles>
Cc1nn2c(-c3c(C)n[nH]c3-c3ccc(C(F)(F)F)cc3)nc(C(F)F)c2c(=O)[nH]1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.2219  -28.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208  -29.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288  -29.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271  -28.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141  -28.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139  -27.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128  -29.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054  -29.4655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121  -30.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357  -28.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364  -29.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3450  -29.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532  -29.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485  -28.6366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394  -28.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351  -27.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406  -27.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363  -26.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906  -25.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339  -24.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167  -24.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684  -25.7082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328  -24.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4697  -25.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108  -24.2617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 20 25  1  1
M  END
> <activity_id>
18073923

> <molregno>
2233031

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4093120

> <full_mwt>
347.35

> <full_molformula>
C17H18FN3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(N)=O

> <curated_values>
9.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.2219  -28.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208  -29.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288  -29.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271  -28.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141  -28.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139  -27.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128  -29.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054  -29.4655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121  -30.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357  -28.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364  -29.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3450  -29.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532  -29.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485  -28.6366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3351  -27.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406  -27.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363  -26.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906  -25.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339  -24.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167  -24.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684  -25.7082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328  -24.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4697  -25.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108  -24.2617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 20 25  1  1
M  END
> <activity_id>
18073923

> <molregno>
2233031

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4093120

> <full_mwt>
347.35

> <full_molformula>
C17H18FN3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(N)=O

> <curated_values>
9.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.8424   -9.1421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8466   -8.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1306   -8.7264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3725   -9.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6272   -8.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4118   -8.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4138   -7.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6305   -7.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1445   -8.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3202   -8.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9099   -7.6081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0856   -7.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6717   -8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0820   -9.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   -9.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3756   -6.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8616   -6.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3789   -5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944   -5.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801   -5.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680   -5.7915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660   -6.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801   -7.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5922   -6.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4538   -7.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8821   -4.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6377   -4.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0800   -7.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4370   -7.6033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893   -4.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  1  0
 16 24  1  0
 22 25  1  0
 20 26  2  0
 18 27  1  0
  7 28  1  0
  2 29  1  0
 27 30  1  0
M  END
> <activity_id>
18227503

> <molregno>
2233460

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4093549

> <full_mwt>
419.37

> <full_molformula>
C18H16F3N7O2

> <canonical_smiles>
Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(CO)c2c(=O)[nH]1

> <curated_values>
1.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   16.0962  -10.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8061  -11.2013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8050  -10.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2883  -13.2236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2871  -14.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9952  -14.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9934  -12.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7020  -13.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7054  -14.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4110  -12.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1245  -13.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7364  -12.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4011  -11.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5820  -11.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1313  -14.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4157  -14.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8267  -13.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6971  -12.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6266  -11.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0350  -11.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8520  -10.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0336  -10.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2662  -11.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8552  -11.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4026  -12.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1519  -12.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0676  -11.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4169  -15.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8407  -14.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  1
 10 18  1  1
 13  2  1  0
  2 19  1  0
 19 20  2  0
 20 24  1  0
 23 21  1  0
 21 22  2  0
 22 19  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 16 28  1  0
 15 29  2  0
M  END
> <activity_id>
17953751

> <molregno>
2233826

> <standard_relation>
=

> <pubmed_id>
28001399

> <chembl_id>
CHEMBL4093915

> <full_mwt>
387.42

> <full_molformula>
C18H17N3O5S

> <canonical_smiles>
CN1C(=O)[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@H]2c2cnccc21

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   14.2224  -15.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2224  -15.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9277  -16.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9277  -14.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330  -15.0974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6295  -15.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3316  -16.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0416  -15.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0451  -15.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3385  -14.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3409  -13.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7470  -16.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4570  -15.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1624  -16.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1554  -17.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8599  -17.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5709  -17.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5729  -16.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8677  -15.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2815  -15.9372    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9277  -13.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2200  -13.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2245  -12.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5176  -12.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8089  -12.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8115  -13.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5190  -13.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
  4 21  1  6
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <activity_id>
18087444

> <molregno>
2234167

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4094256

> <full_mwt>
382.85

> <full_molformula>
C21H19ClN2O3

> <canonical_smiles>
O=c1cc(OCc2cccc(Cl)c2)nc2n1[C@@H](Cc1ccccc1)COC2

> <curated_values>
4.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.7986   -7.6261    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028   -6.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877   -7.2109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3370   -8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5925   -7.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806   -7.2297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3839   -6.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5976   -6.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1113   -6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2838   -6.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8693   -7.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330   -6.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0474   -6.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6275   -8.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3441   -5.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8304   -4.6964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3493   -4.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5611   -4.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8483   -3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323   -4.2742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8418   -5.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5579   -5.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130   -5.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8515   -3.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6048   -3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0540   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -6.0898    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -8.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9691   -5.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
 12 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  1  0
 17 25  1  0
 23 26  1  0
 21 27  2  0
 19 28  1  0
  7 29  1  0
  2 30  1  0
 16 31  1  0
 29 32  1  0
M  END
> <activity_id>
18227480

> <molregno>
2234662

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4094751

> <full_mwt>
448.41

> <full_molformula>
C20H19F3N6O3

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)c(CO)c3)nc(C)c2c(=O)[nH]1

> <curated_values>
0.55

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   28.1668  -15.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9840  -15.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9167  -14.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5754  -14.4313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2382  -14.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8972  -14.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6416  -13.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8248  -13.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7937  -13.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2065  -13.7726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.6149  -13.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6534  -14.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3532  -15.3574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0685  -14.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7651  -15.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4799  -14.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4957  -14.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7909  -13.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0790  -14.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9109  -14.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7474  -16.2039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   35.6274  -13.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3636  -14.1534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.9236  -13.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5305  -12.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7277  -12.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8034  -12.9356    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.9381  -15.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  4  3  1  0
  3  1  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
 10  9  2  0
 11 10  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 10  1  0
 10 20  1  0
 15 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 18 27  1  0
 12 28  1  0
 28  5  1  0
M  END
> <activity_id>
18082396

> <molregno>
2234757

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4094846

> <full_mwt>
444.99

> <full_molformula>
C18H22ClFN4O2S2

> <canonical_smiles>
O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC23CCCN2CCC3)cc1F

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   11.7568   -8.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5833   -8.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8279   -8.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0583   -8.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5311   -7.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3228   -7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3325   -8.5013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5517   -8.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9798   -7.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2662   -6.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7431   -5.9771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2456   -5.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4649   -5.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7466   -5.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0379   -5.5995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0475   -6.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7699   -6.8299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4786   -6.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3388   -6.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7329   -4.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4890   -4.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  8 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  1  0
 14 22  1  0
 20 23  1  0
 18 24  2  0
 16 25  1  0
M  END
> <activity_id>
18227495

> <molregno>
2235189

> <standard_relation>
<

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4095278

> <full_mwt>
337.34

> <full_molformula>
C16H15N7O2

> <canonical_smiles>
Cc1nn2c(-c3c(C)n[nH]c3-c3ccc(O)nc3)nc(C)c2c(=O)[nH]1

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
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   16.6764  -16.6640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3230  -16.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0450  -15.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2292  -15.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1052  -16.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2987  -17.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0825  -17.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6735  -16.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4755  -16.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6920  -15.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2286  -16.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4596  -16.7593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4585  -17.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7018  -17.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4954  -15.0321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3  6  1  0
 12 13  3  0
  1 12  1  0
  9 14  1  0
  2 15  1  0
 11 16  1  0
M  END
> <activity_id>
18184153

> <molregno>
2235794

> <standard_relation>
=

> <pubmed_id>
28696695

> <chembl_id>
CHEMBL4095883

> <full_mwt>
216.21

> <full_molformula>
C12H9FN2O

> <canonical_smiles>
Cn1c(C#N)ccc1-c1ccc(O)cc1F

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   12.4268   -5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1779   -6.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655   -6.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1875   -7.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4001   -7.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6884   -7.5794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9723   -7.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9678   -6.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6795   -5.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3957   -6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6709   -5.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606   -7.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4488   -8.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2362   -8.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2407   -9.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4585   -9.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9009   -7.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698   -4.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2082  -10.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  2 10  2  0
  9 11  2  0
  7 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 21 24  1  0
 24 25  1  0
 14 26  1  0
  1 27  1  0
 16 28  1  0
M  END
> <activity_id>
18227498

> <molregno>
2235893

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4095982

> <full_mwt>
381.4

> <full_molformula>
C18H19N7O3

> <canonical_smiles>
COc1ccc(-c2c(-c3nc(CO)c4c(=O)[nH]c(C)nn34)c(C)nn2C)cn1

> <curated_values>
0.76

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   10.6569   -6.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960   -6.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8791   -7.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3915   -8.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037   -8.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856   -8.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1755   -7.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6387   -9.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1095   -7.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7456   -7.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0346   -8.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0607   -9.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 10  1  0
  2 10  2  0
  9 11  2  0
 12  4  1  0
 12 13  1  0
 12 14  1  1
 13 15  1  0
 13 16  1  6
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 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  7 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 28 32  1  0
 29 33  1  0
 33 34  1  0
 18 35  1  0
M  END
> <activity_id>
18227509

> <molregno>
2235946

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4096035

> <full_mwt>
478.55

> <full_molformula>
C26H30N4O5

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1O

> <curated_values>
1.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 40  0  0  0  0  0  0  0  0999 V2000
   31.5507  -21.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8809  -20.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4629  -20.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2524  -20.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3143  -19.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1851  -20.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9168  -21.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5195  -20.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0969  -21.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0
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 31 27  1  0
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 30 33  1  0
  4 34  1  6
  3 35  1  6
M  END
> <activity_id>
18083630

> <molregno>
2236252

> <standard_relation>
=

> <pubmed_id>
28408226

> <chembl_id>
CHEMBL4096341

> <full_mwt>
484.35

> <full_molformula>
C22H19Cl2N7O2

> <canonical_smiles>
Cc1ncn(-c2ccc(C(=O)N[C@H]3[C@H]4CC[C@H]3N(c3ncc(Cl)c5cnoc35)C4)c(Cl)c2)n1

> <curated_values>
14.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 67 73  0  0  0  0  0  0  0  0999 V2000
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 21 10  1  0
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 32  4  1  0
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  5 14  1  1
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 12 37  1  0
 35 33  1  0
  7 32  1  0
 29 10  1  0
 29 22  1  0
 33 28  1  6
 17 18  1  0
 33 23  1  0
 22 13  1  0
 31  2  2  0
  4  6  1  6
 27 17  2  0
 36 31  1  0
  3 30  1  0
  3  9  2  0
  7 15  2  0
  5 34  1  0
 16  8  2  0
 23 20  2  0
 30 11  1  0
 18 26  2  0
  4 16  1  0
  5  7  1  0
 12  1  2  0
 24 25  2  0
 34  3  1  0
 25 27  1  0
 13 21  1  0
 16 35  1  0
 14 27  1  0
 36 37  1  0
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 41 42  2  0
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 28 47  1  0
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 49 50  1  0
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 60 55  1  0
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 61 62  1  0
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 65 66  1  0
 66 67  2  0
 67 62  1  0
M  END
> <activity_id>
18144072

> <molregno>
2236530

> <standard_relation>
=

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4096619

> <full_mwt>
904.12

> <full_molformula>
C54H61N7O6

> <canonical_smiles>
O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1

> <curated_values>
1.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2676  -21.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9729  -21.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9729  -20.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676  -20.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623  -21.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7419  -21.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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  4 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
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 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <activity_id>
18087447

> <molregno>
2236574

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4096663

> <full_mwt>
360.37

> <full_molformula>
C20H16N4O3

> <canonical_smiles>
Cc1cccc(COc2cc(=O)n3cc(Oc4cccnc4)ccc3n2)n1

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   10.0987   -4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3209   -6.3298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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  8  9  1  0
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  5 10  1  0
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 24 19  1  0
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 25 26  1  0
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 27 28  1  0
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 30 31  2  0
 31 26  1  0
 28 32  1  0
 29 33  1  0
 32 34  1  0
 33 35  1  0
 18 36  2  0
M  END
> <activity_id>
18227513

> <molregno>
2236859

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4096948

> <full_mwt>
490.56

> <full_molformula>
C27H30N4O5

> <canonical_smiles>
COc1ccc(Cc2nn3c([C@@H](CCC(=O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 43  0  0  0  0  0  0  0  0999 V2000
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    6.1357   -2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355   -2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372   -1.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1503   -5.7878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4922   -5.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495   -6.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4971   -7.1109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9547   -5.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4093   -5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -5.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0003   -5.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6346   -5.0630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5772   -4.1222    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -5.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 10  1  0
 16 17  1  0
 16 20  1  0
 17 18  1  0
 18 19  1  0
 19 21  1  0
  7 16  1  0
 20 21  2  0
 21 22  1  0
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 32 34  2  0
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 35 37  1  0
 33 38  1  0
M  END
> <activity_id>
18271008

> <molregno>
2236936

> <standard_relation>
=

> <pubmed_id>
28892380

> <chembl_id>
CHEMBL4097025

> <full_mwt>
525.6

> <full_molformula>
C27H33F2N7O2

> <canonical_smiles>
CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 43  0  0  0  0  0  0  0  0999 V2000
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    4.4115   -5.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -3.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8965   -5.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8893   -3.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357   -2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355   -2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2908   -4.7731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8343   -4.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6346   -5.0630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5772   -4.1222    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -5.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 10  1  0
 16 17  1  0
 16 20  1  0
 17 18  1  0
 18 19  1  0
 19 21  1  0
  7 16  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
 23 26  1  0
 29 31  1  0
  2 32  1  0
 32 33  1  0
 32 34  2  0
 24 35  1  0
 35 36  1  0
 35 37  1  0
 33 38  1  0
M  END
> <activity_id>
18271008

> <molregno>
2236936

> <standard_relation>
=

> <pubmed_id>
28892380

> <chembl_id>
CHEMBL4097025

> <full_mwt>
525.6

> <full_molformula>
C27H33F2N7O2

> <canonical_smiles>
CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1

> <curated_values>
19.0

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   14.7248   -9.0688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2008   -8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7248   -7.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -8.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2384   -7.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294   -8.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294   -8.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2384   -9.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -8.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9753   -6.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7627   -6.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3970   -6.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1153   -8.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8244   -7.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8244   -6.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1153   -6.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4062   -6.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4062   -7.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013   -6.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922   -6.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013   -5.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8244   -9.2269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  3 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 19 21  1  0
 17 19  1  0
  6 14  1  0
  7 22  1  0
M  END
> <activity_id>
18110967

> <molregno>
2237243

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL4097332

> <full_mwt>
315.76

> <full_molformula>
C16H14ClN3O2

> <canonical_smiles>
CN(C)c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   14.7248   -9.0688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2008   -8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7248   -7.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -8.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5294   -8.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294   -8.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2384   -9.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -8.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7627   -6.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3970   -6.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8244   -7.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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M  END
> <activity_id>
18110967

> <molregno>
2237243

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL4097332

> <full_mwt>
315.76

> <full_molformula>
C16H14ClN3O2

> <canonical_smiles>
CN(C)c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1

> <curated_values>
12.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 63 68  0  0  0  0  0  0  0  0999 V2000
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   11.1253   -6.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879   -7.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3427   -9.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2071   -7.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310   -7.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441   -8.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879  -10.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7829   -7.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6466   -7.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6327   -8.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3066   -9.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9982   -8.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6740   -9.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566   -8.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0296   -9.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7118   -8.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7199   -7.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0402   -7.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0718  -11.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4945   -5.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802   -4.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0666   -5.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7815   -6.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0203   -9.8947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4387   -7.5354    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 21 10  1  0
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 35 33  1  0
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 29 22  1  0
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 33 23  1  0
 22 13  1  0
 31  2  2  0
  4  6  1  6
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 36 31  1  0
  3 30  1  0
  3  9  2  0
  7 15  2  0
  5 34  1  0
 16  8  2  0
 23 20  2  0
 30 11  1  0
 18 26  2  0
  4 16  1  0
  5  7  1  0
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 24 25  2  0
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 25 27  1  0
 13 21  1  0
 16 35  1  0
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 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 41 40  1  0
 41 42  2  0
 42 43  1  0
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 44 45  1  0
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 46 41  1  0
 28 47  1  0
  6 48  1  0
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 59 60  1  0
 60 61  2  0
 61 56  1  0
 42 62  1  0
 44 63  1  0
M  END
> <activity_id>
18144077

> <molregno>
2237488

> <standard_relation>
=

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4097577

> <full_mwt>
884.06

> <full_molformula>
C47H55F2N7O6S

> <canonical_smiles>
CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O

> <curated_values>
5.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.2108   -4.3501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6235   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0319   -4.3476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048   -5.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9214   -6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9185   -5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2099   -5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   -7.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5553   -8.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1778  -10.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0786  -10.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5164  -11.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8109  -11.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2263  -11.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  6 10  1  0
  8  2  1  0
  2 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 17 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
M  END
> <activity_id>
19142615

> <molregno>
2237763

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4097852

> <full_mwt>
353.33

> <full_molformula>
C15H10F3N3O2S

> <canonical_smiles>
Cc1c(C(=O)O)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1

> <curated_values>
38.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.4950   -6.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0906   -5.6626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816   -6.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715   -7.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -8.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9766   -7.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6302   -6.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  7 13  1  0
 14 13  1  6
 13 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 17 19  1  6
 19  2  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  3  0
M  END
> <activity_id>
18107300

> <molregno>
2238959

> <standard_relation>
=

> <pubmed_id>
29298069

> <chembl_id>
CHEMBL4099048

> <full_mwt>
348.43

> <full_molformula>
C15H20N6O2S

> <canonical_smiles>
CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CCCC#N)C1

> <curated_values>
4.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.4950   -6.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0906   -5.6626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2715   -7.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6302   -6.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  7 13  1  0
 14 13  1  6
 13 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 17 19  1  6
 19  2  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  3  0
M  END
> <activity_id>
18107300

> <molregno>
2238959

> <standard_relation>
=

> <pubmed_id>
29298069

> <chembl_id>
CHEMBL4099048

> <full_mwt>
348.43

> <full_molformula>
C15H20N6O2S

> <canonical_smiles>
CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CCCC#N)C1

> <curated_values>
4.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.7456  -10.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  2  0
 20 24  1  0
 23 21  1  0
 21 22  2  0
 22 19  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 16 28  1  0
 15 29  2  0
M  END
> <activity_id>
17953749

> <molregno>
2239114

> <standard_relation>
=

> <pubmed_id>
28001399

> <chembl_id>
CHEMBL4099203

> <full_mwt>
387.42

> <full_molformula>
C18H17N3O5S

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2ncccc21

> <curated_values>
45.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  1
 15 16  1  0
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 18 16  1  0
 14 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 14  1  0
M  END
> <activity_id>
18087437

> <molregno>
2239268

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4099357

> <full_mwt>
315.37

> <full_molformula>
C17H21N3O3

> <canonical_smiles>
CC(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21

> <curated_values>
39.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 70 77  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18144067

> <molregno>
2239285

> <standard_relation>
<

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4099374

> <full_mwt>
948.14

> <full_molformula>
C53H61N11O6

> <canonical_smiles>
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C1=O

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 10  4  2  0
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M  END
> <activity_id>
18073911

> <molregno>
2240002

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4100091

> <full_mwt>
315.33

> <full_molformula>
C16H17N3O4

> <canonical_smiles>
COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O

> <curated_values>
9.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
M  END
> <activity_id>
18073911

> <molregno>
2240002

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4100091

> <full_mwt>
315.33

> <full_molformula>
C16H17N3O4

> <canonical_smiles>
COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O

> <curated_values>
9.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   14.2513   -7.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6640   -8.5145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0725   -7.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0807   -9.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2317   -9.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4202   -9.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3956  -10.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6838  -10.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8457  -11.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6577  -11.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9975  -10.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109   -9.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8108  -10.0993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5261   -9.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2226  -10.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9374   -9.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9533   -8.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2485   -8.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5365   -8.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3685   -8.9413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2050  -10.9458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0850   -8.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8212   -8.8953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3811   -8.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9880   -7.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1852   -7.7361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2610   -7.6775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1918   -8.4032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  8  1  0
  7  5  1  0
  5  6  1  0
  6  4  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17  2  1  0
  2 20  1  0
 15 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 18 27  1  0
 24 28  1  0
M  END
> <activity_id>
18082366

> <molregno>
2240045

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4100134

> <full_mwt>
465.4

> <full_molformula>
C17H19Cl2FN4O2S2

> <canonical_smiles>
O=S(=O)(Nc1ncc(Cl)s1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   20.9127  -25.3907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3349  -24.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1234  -25.6022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0474  -23.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0463  -24.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7543  -24.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4640  -24.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4612  -23.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7526  -23.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7501  -22.3610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4566  -21.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1655  -22.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4542  -21.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1625  -20.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1604  -19.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4509  -19.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7421  -19.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7477  -20.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0326  -19.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0286  -18.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3191  -18.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6131  -18.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6211  -19.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3311  -19.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6292  -24.4051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3417  -23.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3429  -22.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6359  -21.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9273  -22.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9301  -23.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6377  -23.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7341  -18.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7296  -17.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4350  -17.0547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0197  -17.0624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 17 19  1  0
  5  2  1  0
  2 25  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
  4 26  1  0
 20 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
M  END
> <activity_id>
18264199

> <molregno>
2240324

> <standard_relation>
=

> <pubmed_id>
28684121

> <chembl_id>
CHEMBL4100413

> <full_mwt>
485.41

> <full_molformula>
C25H16F5N3O2

> <canonical_smiles>
O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ncccc2OC(F)F)c1

> <curated_values>
31.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   10.2955   -8.8981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1205   -8.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5294   -8.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3543   -8.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7705   -8.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3616   -9.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5366   -9.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5955   -8.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0768   -8.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8627   -8.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8669   -9.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0836   -9.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8304  -10.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5298   -7.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8199   -7.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3012   -6.7623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8131   -6.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0298   -6.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3160   -5.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6022   -6.3593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6065   -7.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202   -7.5974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0340   -7.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8926   -7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3118   -5.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0704   -5.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2860   -8.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  8 12  1  0
 12 13  1  0
 10 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  1  0
 15 23  1  0
 21 24  1  0
 19 25  2  0
 17 26  1  0
 14 27  1  0
M  END
> <activity_id>
18227493

> <molregno>
2240476

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4100565

> <full_mwt>
384.83

> <full_molformula>
C18H17ClN6O2

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(Cl)cc3)nc(C)c2c(=O)[nH]1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   12.1795  -10.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8893  -10.6194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8882   -9.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3715  -12.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704  -13.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0784  -13.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0766  -12.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7853  -12.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886  -13.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4942  -12.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077  -12.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8197  -12.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4843  -11.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6652  -11.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2146  -13.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4990  -13.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9100  -13.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7803  -11.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098  -10.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1183  -11.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1169   -9.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9385  -11.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5002  -14.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9240  -13.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9353   -9.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3518  -10.6202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1571  -10.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2382   -9.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4831   -9.2929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  1  0
 20 22  2  0
 25 21  1  0
 21 19  2  0
 26 22  1  0
 16 23  1  0
 15 24  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  2  0
M  END
> <activity_id>
17953755

> <molregno>
2240583

> <standard_relation>
=

> <pubmed_id>
28001399

> <chembl_id>
CHEMBL4100672

> <full_mwt>
383.43

> <full_molformula>
C18H17N5O3S

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccn4ccnc4c3)C[C@@H]2c2cnccc21

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.0955  -10.0872    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0997   -9.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837   -9.6714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6256  -10.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8802   -9.9376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6649   -9.6868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6669   -8.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8836   -8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3976   -9.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5733   -9.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1630   -8.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3387   -8.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248   -9.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3351   -9.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1594   -9.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6287   -7.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1147   -7.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6320   -6.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8475   -6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1332   -6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211   -6.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4191   -7.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1332   -7.9747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8453   -7.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1352   -5.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8908   -5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3331   -8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901   -8.5483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2445   -7.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
 13  2  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  1  0
 16 24  1  0
 22 25  1  0
 20 26  2  0
 18 27  1  0
  7 28  1  0
  2 29  1  0
 28 30  1  0
M  END
> <activity_id>
18227501

> <molregno>
2241194

> <standard_relation>
<

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4101283

> <full_mwt>
419.37

> <full_molformula>
C18H16F3N7O2

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(C)c2c(=O)[nH]1

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    2.4985  -13.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066  -14.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048  -12.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134  -12.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168  -13.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224  -12.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359  -12.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478  -12.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125  -11.5138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3427  -13.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271  -14.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9085  -11.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2853  -10.6296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3664   -9.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6112   -9.4787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 10  1  0
  9 16  1  0
 15 11  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 15 16  1  0
 11 17  1  6
 10 18  1  6
 13  2  1  0
  2 19  1  0
 19 20  2  0
 20 22  1  0
 25 21  2  0
 21 19  1  0
 26 22  2  0
 16 23  1  0
 15 24  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
M  END
> <activity_id>
17953754

> <molregno>
2241555

> <standard_relation>
=

> <pubmed_id>
28001399

> <chembl_id>
CHEMBL4101644

> <full_mwt>
400.49

> <full_molformula>
C18H16N4O3S2

> <canonical_smiles>
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4scnc4c3)C[C@@H]2c2cnccc21

> <curated_values>
48.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   25.4856   -4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4856   -4.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1909   -5.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1909   -3.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8962   -4.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8927   -4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5948   -5.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3048   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3083   -4.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6017   -3.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6041   -2.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0102   -5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7202   -4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4256   -5.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4186   -6.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1231   -6.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7808   -1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0721   -1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0747   -2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7822   -2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  4 20  1  1
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <activity_id>
18087442

> <molregno>
2241899

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4101988

> <full_mwt>
349.39

> <full_molformula>
C20H19N3O3

> <canonical_smiles>
O=c1cc(OCc2ccccn2)nc2n1[C@H](Cc1ccccc1)COC2

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   14.7959  -12.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8042  -15.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9552  -14.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1437  -14.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191  -15.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4073  -15.6249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5692  -16.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3812  -16.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5053  -14.1264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5360  -12.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8229  -12.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9197  -14.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  8  1  0
  7  5  1  0
  5  6  1  0
  6  4  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17  2  1  0
  2 20  1  0
 15 21  1  0
 20 22  1  0
 18 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 25 29  1  0
M  END
> <activity_id>
18082394

> <molregno>
2242497

> <standard_relation>
=

> <pubmed_id>
28389149

> <chembl_id>
CHEMBL4102586

> <full_mwt>
442.92

> <full_molformula>
C19H21ClF2N4O2S

> <canonical_smiles>
O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 71 78  0  0  0  0  0  0  0  0999 V2000
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   12.4361   -7.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725  -12.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779  -12.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7995  -12.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9893  -11.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2420   -8.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4355   -6.9260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <activity_id>
18144068

> <molregno>
2242702

> <standard_relation>
<

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4102791

> <full_mwt>
982.59

> <full_molformula>
C53H60ClN11O6

> <canonical_smiles>
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCc2ccccc2Cl)C(=O)[C@H]2CCCN2C1=O

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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 16  8  2  0
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 12  1  2  0
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 34  3  1  0
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 47 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 47  1  0
M  END
> <activity_id>
18144075

> <molregno>
2243284

> <standard_relation>
=

> <pubmed_id>
29045152

> <chembl_id>
CHEMBL4103373

> <full_mwt>
876.14

> <full_molformula>
C49H61N7O6S

> <canonical_smiles>
CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O

> <curated_values>
4.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
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  8  9  2  0
  5  9  1  0
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 11 12  1  0
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 13 14  1  0
 14 15  2  0
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 29 31  1  0
 29 32  2  0
M  END
> <activity_id>
18227484

> <molregno>
2243404

> <standard_relation>
=

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4103493

> <full_mwt>
446.39

> <full_molformula>
C20H17F3N6O3

> <canonical_smiles>
Cc1nn2c(-c3c(C(=O)O)nn(C)c3-c3ccc(C(F)(F)F)c(C)c3)nc(C)c2c(=O)[nH]1

> <curated_values>
53.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    3.3983  -21.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068  -22.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151  -21.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103  -21.0590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4524  -18.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958  -17.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785  -17.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303  -18.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946  -16.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315  -18.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8346  -17.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137  -18.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 24 25  1  0
 25 26  1  0
M  END
> <activity_id>
18073917

> <molregno>
2243408

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4103497

> <full_mwt>
357.41

> <full_molformula>
C19H23N3O4

> <canonical_smiles>
CCC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12

> <curated_values>
18.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.9838  -21.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826  -21.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8346  -17.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137  -18.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 11  2  0
 10  4  2  0
  4  1  1  0
  1  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  2  0
 19 24  1  1
 24 25  1  0
 25 26  1  0
M  END
> <activity_id>
18073917

> <molregno>
2243408

> <standard_relation>
=

> <pubmed_id>
28498658

> <chembl_id>
CHEMBL4103497

> <full_mwt>
357.41

> <full_molformula>
C19H23N3O4

> <canonical_smiles>
CCC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12

> <curated_values>
18.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   15.0927   -5.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2758   -5.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0268   -6.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5145   -6.8849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5371   -7.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8164   -6.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2978   -8.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0855   -8.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9903   -9.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5851   -9.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7556   -9.7380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3397   -9.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5744   -8.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144   -9.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1050   -9.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7502   -8.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 11  1  0
  3 11  2  0
 10 12  2  0
  8 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 22 25  1  0
 25 26  1  0
 15 27  1  0
M  END
> <activity_id>
18227496

> <molregno>
2243637

> <standard_relation>
<

> <pubmed_id>
29601185

> <chembl_id>
CHEMBL4103726

> <full_mwt>
367.37

> <full_molformula>
C17H17N7O3

> <canonical_smiles>
COc1ccc(-c2[nH]nc(C)c2-c2nc(CO)c3c(=O)[nH]c(C)nn23)cn1

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    9.6120  -12.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3217  -12.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3189  -11.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6103  -11.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0250  -11.1950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0301  -12.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1960  -12.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4902  -12.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826  -12.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816  -13.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1985  -13.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741  -14.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1173  -13.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9169  -13.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3244  -13.1068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7766  -12.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1370  -13.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  4  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19  8  2  0
 18 20  1  0
M  END
> <activity_id>
18212060

> <molregno>
2244255

> <standard_relation>
=

> <pubmed_id>
28802631

> <chembl_id>
CHEMBL4104344

> <full_mwt>
264.33

> <full_molformula>
C16H16N4

> <canonical_smiles>
Cc1ccc(-c2cnc(N)c(-c3cnn(C)c3)c2)cc1

> <curated_values>
16.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   13.6611   -8.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6611   -9.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3664   -9.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3664   -8.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717   -8.5227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0682   -9.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7703   -9.7492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4803   -9.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4838   -8.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7772   -8.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7796   -7.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1857   -9.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8957   -9.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6011   -9.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5941  -10.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2986  -10.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0116   -9.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3064   -9.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7202   -9.3626    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
M  END
> <activity_id>
18087445

> <molregno>
2244298

> <standard_relation>
=

> <pubmed_id>
28817277

> <chembl_id>
CHEMBL4104387

> <full_mwt>
292.72

> <full_molformula>
C14H13ClN2O3

> <canonical_smiles>
O=c1cc(OCc2cccc(Cl)c2)nc2n1CCOC2

> <curated_values>
31.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   16.4488   -4.5469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9289   -5.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4488   -5.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6715   -5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9625   -6.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2575   -5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2575   -4.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9625   -4.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6715   -4.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6993   -6.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4908   -6.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1251   -7.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5484   -6.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9625   -6.8404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  3 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 19 16  1  6
  6 13  1  0
  7 25  1  0
  5 26  1  0
M  END
> <activity_id>
18110970

> <molregno>
2244943

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL4105032

> <full_mwt>
357.36

> <full_molformula>
C20H17F2NO3

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
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   16.9289   -5.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6993   -6.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4908   -6.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1251   -7.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0112   -7.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162   -6.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5484   -4.3888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9625   -6.8404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  3 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 19 16  1  6
  6 13  1  0
  7 25  1  0
  5 26  1  0
M  END
> <activity_id>
18110970

> <molregno>
2244943

> <standard_relation>
=

> <pubmed_id>
29466005

> <chembl_id>
CHEMBL4105032

> <full_mwt>
357.36

> <full_molformula>
C20H17F2NO3

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12

> <curated_values>
14.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   16.4488   -4.5469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9289   -5.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2575   -4.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9625   -4.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6715   -4.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6993   -6.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4908   -6.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5484   -4.3888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9625   -6.8404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
 10 11  2  0
 10 12  1  0
  3 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 19 16  1  6
  6 13  1  0
  7 25  1  0
  5 26  1  0
M  END
> <activity_id>
18670881

> <molregno>
2244943

> <standard_relation>
=

> <pubmed_id>
30036059

> <chembl_id>
CHEMBL4105032

> <full_mwt>
357.36

> <full_molformula>
C20H17F2NO3

> <canonical_smiles>
O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  1  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2737   10.2052    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
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 17 19  1  0
 20 19  1  6
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 21 22  1  0
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 23 24  1  0
 24 25  1  0
 25 20  1  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
M  END
> <activity_id>
18300408

> <molregno>
2246910

> <standard_relation>
=

> <pubmed_id>
29878763

> <chembl_id>
CHEMBL4107559

> <full_mwt>
448.92

> <full_molformula>
C22H21ClN8O

> <canonical_smiles>
Cc1cnc2c(c1)nnn2-c1ccc(C(=O)N(c2ncccc2Cl)[C@@H]2CCCNC2)nc1

> <curated_values>
6.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  1  0  0  0  0  0999 V2000
    2.1572   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  2  0
 13 14  1  0
 11 15  1  0
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 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
  5 23  2  0
 23  2  1  0
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 25 26  1  0
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 27 28  1  6
 27 29  1  0
 29 30  1  1
 30 31  1  0
 31 24  1  0
 29 32  1  0
 32 24  1  0
M  END
> <activity_id>
18904133

> <molregno>
2248492

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4109141

> <full_mwt>
460.51

> <full_molformula>
C21H22F2N6O2S

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@]12CC[C@@H](N)[C@@H](CC1)O2

> <curated_values>
2.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  1  0  0  0  0  0999 V2000
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   -8.2424   -1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2824   -1.2081    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6220   -1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8218   -2.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6420   -3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2625   -4.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1168   -5.5086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    1.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -0.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    1.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
  5 23  2  0
 23  2  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 30 31  1  0
 31 24  1  0
 29 32  1  0
 32 24  1  0
M  END
> <activity_id>
18904133

> <molregno>
2248492

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4109141

> <full_mwt>
460.51

> <full_molformula>
C21H22F2N6O2S

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@]12CC[C@@H](N)[C@@H](CC1)O2

> <curated_values>
2.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 31 35  0  0  1  0  0  0  0  0999 V2000
   -8.2011   -6.2057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.9173   -7.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0022   -8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6475   -9.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2080  -10.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231   -9.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4777   -7.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902   -6.7589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425   -5.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573   -4.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114   -2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508   -2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5361   -3.4203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1819   -4.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -7.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687   -8.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -6.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3384   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -4.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -3.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3114   -2.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  8 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 23  1  0
 31 26  1  0
M  END
> <activity_id>
18300407

> <molregno>
2248659

> <standard_relation>
=

> <pubmed_id>
29878763

> <chembl_id>
CHEMBL4109308

> <full_mwt>
433.9

> <full_molformula>
C22H20ClN7O

> <canonical_smiles>
O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 34  0  0  1  0  0  0  0  0999 V2000
    1.9489   -5.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -4.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4939    0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5351    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -0.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6985   -1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2278   -3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7278   -3.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -1.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -4.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -3.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135   -2.9803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -5.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -5.6411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  3  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  6
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  2 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <activity_id>
19142579

> <molregno>
2249356

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4110005

> <full_mwt>
428.93

> <full_molformula>
C20H25ClN8O

> <canonical_smiles>
C[C@H](c1nc2cnc(N3CCC[C@@H](C(=O)N4CCCC4)C3)nc2[nH]1)n1cc(Cl)cn1

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 34  0  0  1  0  0  0  0  0999 V2000
    6.1467   -1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964   -0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885   -3.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -3.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -3.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994   -0.4568    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963    0.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    1.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
  5 28  2  0
 28  2  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
M  END
> <activity_id>
19142582

> <molregno>
2250482

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4111131

> <full_mwt>
439.9

> <full_molformula>
C22H22ClN5O3

> <canonical_smiles>
Cn1ncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)c1C(=O)O

> <curated_values>
0.51

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   11.6734  -21.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6757  -20.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9662  -20.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539  -20.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2556  -21.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9657  -22.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9670  -22.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2599  -23.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6753  -23.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6766  -24.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3824  -22.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5513  -23.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8463  -23.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6782  -25.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3876  -25.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3831  -24.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3806  -22.1829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6818  -26.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6852  -28.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3940  -27.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2690  -28.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  8  7  1  6
  7  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
  8 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 10  1  0
  1 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 19 23  1  0
 25 29  1  0
M  END
> <activity_id>
18300409

> <molregno>
2259149

> <standard_relation>
=

> <pubmed_id>
29878763

> <chembl_id>
CHEMBL4127458

> <full_mwt>
407.9

> <full_molformula>
C22H22ClN5O

> <canonical_smiles>
Cc1cncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)n1

> <curated_values>
10.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 37  0  0  0  0  0  0  0  0999 V2000
    2.6318   -4.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -5.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -5.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -5.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455   -4.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -3.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -4.3285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4110   -6.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1208   -6.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096   -7.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7  9  2  0
  5  7  1  0
  1 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 18 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
M  END
> <activity_id>
18399252

> <molregno>
2262421

> <standard_relation>
<

> <pubmed_id>
29795756

> <chembl_id>
CHEMBL4159390

> <full_mwt>
515.99

> <full_molformula>
C25H23ClFN3O4S

> <canonical_smiles>
O=C(Nc1ccc(Cl)cc1C(=O)N/N=C/c1cccc(F)c1)c1cccc(CSCC(O)CO)c1

> <curated_values>
2.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   29.6086   -7.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3756   -7.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0853   -7.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0825   -6.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3738   -6.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3714   -5.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3754   -8.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7949   -8.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5033   -8.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5000   -9.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2075  -10.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9155   -9.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9116   -8.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2035   -8.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0383   -2.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9438   -3.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6244  -10.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6676   -8.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
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  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
  6 14  1  0
  7  2  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 13 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 24 27  1  0
 19 28  1  0
 14 29  1  0
M  END
> <activity_id>
18377497

> <molregno>
2262599

> <standard_relation>
=

> <pubmed_id>
29456800

> <chembl_id>
CHEMBL4159568

> <full_mwt>
416.46

> <full_molformula>
C19H20N4O5S

> <canonical_smiles>
COc1ccc(C(=O)NCc2nc(C)no2)cc1S(=O)(=O)Nc1ccc(C)cc1

> <curated_values>
8.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   40.5170  -17.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1125  -17.8998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.9295  -17.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9897  -16.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9886  -17.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6966  -17.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4063  -17.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4035  -16.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6948  -16.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6924  -15.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3989  -15.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9835  -15.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.3964  -14.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.1159  -18.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.8243  -19.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.5285  -20.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.5245  -18.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1568  -13.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.4738  -13.8407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.1750  -13.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.3593  -13.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2647  -14.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9454  -20.3439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   38.7205  -13.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9886  -19.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
  6 14  1  0
  7  2  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 13 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 24 27  1  0
 19 28  1  0
 13 29  1  0
 14 30  1  0
M  END
> <activity_id>
18377503

> <molregno>
2262914

> <standard_relation>
=

> <pubmed_id>
29456800

> <chembl_id>
CHEMBL4159883

> <full_mwt>
449.92

> <full_molformula>
C19H20ClN5O4S

> <canonical_smiles>
COc1ccc(C(=O)NC(C)c2cnn(C)n2)cc1S(=O)(=O)Nc1ccc(Cl)cc1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   40.5170  -17.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1125  -17.8998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.9295  -17.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9897  -16.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9886  -17.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6966  -17.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4063  -17.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4035  -16.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6948  -16.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6924  -15.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3989  -15.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9835  -15.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.3964  -14.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6964  -18.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1159  -18.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.8243  -19.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.2365  -19.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2326  -19.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5245  -18.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1568  -13.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.1750  -13.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   42.2647  -14.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9454  -20.3439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   38.7205  -13.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9886  -19.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
  6 14  1  0
  7  2  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 13 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 24 27  1  0
 19 28  1  0
 13 29  1  0
 14 30  1  0
M  END
> <activity_id>
18377504

> <molregno>
2262914

> <standard_relation>
=

> <pubmed_id>
29456800

> <chembl_id>
CHEMBL4159883

> <full_mwt>
449.92

> <full_molformula>
C19H20ClN5O4S

> <canonical_smiles>
COc1ccc(C(=O)NC(C)c2cnn(C)n2)cc1S(=O)(=O)Nc1ccc(Cl)cc1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   26.7900   -4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7888   -4.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5037   -5.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5019   -3.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2172   -4.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2221   -4.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0139   -5.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4985   -4.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0061   -3.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0741   -5.2684    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.3235   -4.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7402   -5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0775   -3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0787   -2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3649   -2.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6496   -2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6524   -3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3668   -4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9372   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9373   -1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2231   -1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5082   -1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5122   -2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2270   -2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3286   -5.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7418   -6.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5672   -6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9776   -5.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5628   -5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9811   -7.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5702   -7.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8061   -7.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4993   -2.7913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  8 11  1  0
 12 11  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 13  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12 25  1  0
 12 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  1
 30 31  1  0
 30 32  2  0
  4 33  1  0
M  END
> <activity_id>
18375375

> <molregno>
2263387

> <standard_relation>
=

> <pubmed_id>
29348809

> <chembl_id>
CHEMBL4160356

> <full_mwt>
448.47

> <full_molformula>
C26H22F2N2O3

> <canonical_smiles>
O=C(O)[C@H]1CC[C@@H](Oc2nc3c(F)c(-c4ccc(-c5ccccc5)cc4)c(F)cc3[nH]2)CC1

> <curated_values>
12.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   25.1637  -23.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4648  -19.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4636  -20.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1717  -20.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1699  -19.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8785  -19.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8834  -20.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6677  -20.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1477  -19.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6599  -19.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7588  -19.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1147  -18.6393    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6223  -18.1679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9606  -19.3146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7559  -20.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0479  -21.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1678  -21.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4578  -21.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550  -22.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8704  -22.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8749  -21.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9079  -18.3815    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.9649  -19.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1613  -23.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 11  1  0
 15 16  3  0
  3 15  1  0
 17 18  1  0
 17 21  1  0
 18 19  1  0
 19  1  1  0
  1 20  1  0
 20 21  1  0
  4 17  1  0
 10 22  1  0
  9 23  1  0
  1 24  1  0
M  END
> <activity_id>
18399260

> <molregno>
2263538

> <standard_relation>
=

> <pubmed_id>
29795756

> <chembl_id>
CHEMBL4160507

> <full_mwt>
357.77

> <full_molformula>
C15H15ClF3N5

> <canonical_smiles>
Cc1[nH]c2c(N3CCC(N)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl

> <curated_values>
0.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   18.8325  -17.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4281  -17.7925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.2451  -17.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3053  -16.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3041  -17.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0122  -17.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7218  -17.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7190  -16.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0104  -16.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079  -15.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7144  -14.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990  -14.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7120  -14.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0120  -18.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1398  -19.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8440  -20.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5481  -19.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8400  -18.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4723  -13.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1583  -14.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6748  -13.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5803  -13.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2609  -20.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3494  -21.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1492  -21.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5558  -20.5058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0071  -19.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
  6 14  1  0
  7  2  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 13 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 24 27  1  0
 19 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 28  1  0
M  END
> <activity_id>
18377501

> <molregno>
2264520

> <standard_relation>
=

> <pubmed_id>
29456800

> <chembl_id>
CHEMBL4161489

> <full_mwt>
452.5

> <full_molformula>
C21H20N6O4S

> <canonical_smiles>
Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(-c2ccno2)cc1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   16.1416  -24.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9588  -24.4662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2131  -23.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5502  -23.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8914  -23.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8513  -19.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8501  -20.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5582  -20.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5564  -19.1211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2650  -19.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2698  -20.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0542  -20.5994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5342  -19.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0464  -19.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1452  -19.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5012  -18.7466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0088  -18.2752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3471  -19.4219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1424  -20.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4343  -21.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5543  -21.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8443  -21.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2568  -22.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2614  -21.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9907  -23.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3514  -19.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2943  -18.4888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  6 15  1  0
 19 20  3  0
  7 19  1  0
 21 22  1  0
 21 25  1  0
 22 23  1  0
 23  4  1  0
  4 24  1  0
 24 25  1  0
  8 21  1  0
  3 26  2  0
 13 27  1  0
 14 28  1  0
M  END
> <activity_id>
18399257

> <molregno>
2264598

> <standard_relation>
=

> <pubmed_id>
29795756

> <chembl_id>
CHEMBL4161567

> <full_mwt>
411.82

> <full_molformula>
C18H17ClF3N5O

> <canonical_smiles>
Cc1[nH]c2c(N3CCC4(CCNC4=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl

> <curated_values>
25.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   12.9265   -7.1442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7435   -7.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8037   -5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8025   -6.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5106   -7.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2202   -6.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2174   -5.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7974   -4.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9299   -7.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6382   -8.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3424   -9.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6567   -3.6044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2877   -3.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9889   -2.3245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0787   -3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7593   -9.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
  6 14  1  0
  7  2  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 13 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 24 27  1  0
 19 28  1  0
M  END
> <activity_id>
18377495

> <molregno>
2265957

> <standard_relation>
=

> <pubmed_id>
29456800

> <chembl_id>
CHEMBL4162926

> <full_mwt>
400.46

> <full_molformula>
C19H20N4O4S

> <canonical_smiles>
Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3nc(C)no3)ccc2C)cc1

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   17.5283   -8.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8346   -3.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8394   -4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6238   -4.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7148   -2.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8309   -5.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5602   -7.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9209   -3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  6 15  1  0
 19 20  3  0
  7 19  1  0
 21 22  1  0
 21 25  1  0
 22 23  1  0
 23  4  1  0
  4 24  1  0
 24 25  1  0
  8 21  1  0
  3 26  2  0
 13 27  1  0
M  END
> <activity_id>
18399255

> <molregno>
2267722

> <standard_relation>
=

> <pubmed_id>
29795756

> <chembl_id>
CHEMBL4164691

> <full_mwt>
377.37

> <full_molformula>
C18H18F3N5O

> <canonical_smiles>
Cc1cc2nc(C(F)(F)F)c(C#N)c(N3CCC4(CCNC4=O)CC3)c2[nH]1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   34.7017  -23.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0028  -19.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0017  -20.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7097  -20.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7079  -19.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4166  -19.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4214  -20.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.1979  -19.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2968  -19.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.2836  -23.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5776  -23.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 11  1  0
 15 16  3  0
  3 15  1  0
 17 18  1  0
 17 21  1  0
 18 19  1  0
 19  1  1  0
  1 20  1  0
 20 21  1  0
  4 17  1  0
 10 22  1  0
  9 23  1  0
 19 24  1  1
 24 25  1  0
M  END
> <activity_id>
18399263

> <molregno>
2268017

> <standard_relation>
<

> <pubmed_id>
29795756

> <chembl_id>
CHEMBL4164986

> <full_mwt>
374.75

> <full_molformula>
C15H14ClF3N4O2

> <canonical_smiles>
Cc1[nH]c2c(N3CCO[C@@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
    5.7274  -14.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5527  -14.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2050  -14.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3149  -14.9138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 15 19  1  0
 18 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  5 29  1  0
 20 30  1  0
 22 31  1  0
  1 32  1  0
M  END
> <activity_id>
18320053

> <molregno>
2268397

> <standard_relation>
=

> <pubmed_id>
28947942

> <chembl_id>
CHEMBL4165366

> <full_mwt>
495.83

> <full_molformula>
C20H12ClF6NO3S

> <canonical_smiles>
O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3F)nsc2C(F)(F)F)c(F)c1

> <curated_values>
17.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
    5.7274  -14.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5527  -14.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624  -13.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 15 19  1  0
 18 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  5 29  1  0
 20 30  1  0
 22 31  1  0
  1 32  1  0
M  END
> <activity_id>
18320053

> <molregno>
2268397

> <standard_relation>
=

> <pubmed_id>
28947942

> <chembl_id>
CHEMBL4165366

> <full_mwt>
495.83

> <full_molformula>
C20H12ClF6NO3S

> <canonical_smiles>
O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3F)nsc2C(F)(F)F)c(F)c1

> <curated_values>
17.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   36.7309   -9.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4384  -10.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1464   -9.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1425   -8.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4344   -8.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0667   -3.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7526   -4.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3837   -3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0849   -2.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2692   -3.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1747   -3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8553  -10.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9438  -11.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7436  -11.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1502  -10.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.6015   -9.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
  6 14  1  0
  7  2  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 13 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 24 27  1  0
 19 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 28  1  0
M  END
> <activity_id>
18377498

> <molregno>
2269822

> <standard_relation>
=

> <pubmed_id>
29456800

> <chembl_id>
CHEMBL4166791

> <full_mwt>
453.48

> <full_molformula>
C21H19N5O5S

> <canonical_smiles>
Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(-c4ccno4)cc3)c2)n1

> <curated_values>
6.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
   29.4959  -12.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4947  -13.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2028  -13.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2010  -11.9687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9096  -12.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9144  -13.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6988  -13.4469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1788  -12.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6910  -12.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7867  -13.6051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   32.9960  -12.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4088  -13.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7902  -11.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7913  -11.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0843  -10.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3757  -11.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3786  -11.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0861  -12.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6702  -10.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6702   -9.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9627   -9.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2547   -9.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2586  -10.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9667  -11.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0853  -14.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6958  -14.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2264  -13.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4023  -14.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2148  -14.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5412  -13.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9302  -13.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6289  -15.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0084  -12.7614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.6109  -15.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  8 11  1  0
 12 11  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 13  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12 25  1  0
 25 26  1  0
 26 28  1  0
 27 12  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 29 32  1  1
 27 33  1  6
 28 34  1  6
M  END
> <activity_id>
18375450

> <molregno>
2270208

> <standard_relation>
=

> <pubmed_id>
29348809

> <chembl_id>
CHEMBL4167177

> <full_mwt>
449.89

> <full_molformula>
C24H20ClN3O4

> <canonical_smiles>
O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1

> <curated_values>
23.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   35.6015   -6.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1970   -5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7880   -6.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5022   -1.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5011   -2.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2091   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2073   -1.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9159   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9208   -2.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7051   -2.9390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1852   -2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6973   -1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7962   -1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1521   -1.0862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.6597   -0.6148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.9980   -1.7615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.7933   -3.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0853   -3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2052   -3.9133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4953   -4.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4924   -5.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9078   -5.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9123   -4.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9453   -0.8284    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   38.0023   -2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9708   -6.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1944   -6.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  4 13  1  0
 17 18  3  0
  5 17  1  0
 19 20  1  0
 19 23  1  0
 20 21  1  0
 21  2  1  0
  2 22  1  0
 22 23  1  0
  6 19  1  0
 12 24  1  0
 11 25  1  0
  3 26  1  0
  3 27  2  0
M  END
> <activity_id>
18399261

> <molregno>
2271434

> <standard_relation>
=

> <pubmed_id>
29795756

> <chembl_id>
CHEMBL4168403

> <full_mwt>
400.79

> <full_molformula>
C16H16ClF3N6O

> <canonical_smiles>
Cc1[nH]c2c(N3CCC(N)(C(N)=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl

> <curated_values>
5.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   25.1265   -7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9437   -7.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1981   -6.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5351   -6.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8764   -6.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8362   -2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8351   -3.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5431   -3.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5414   -1.9725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2500   -2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2548   -3.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0392   -3.4508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5192   -2.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0314   -2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1302   -1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4862   -1.5979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9937   -1.1266    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3320   -2.2733    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.1274   -3.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4193   -4.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5393   -4.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8293   -4.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8264   -5.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2418   -5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2464   -4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9756   -6.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2793   -1.3402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.3364   -2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4233   -7.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  6 15  1  0
 19 20  3  0
  7 19  1  0
 21 22  1  0
 21 25  1  0
 22 23  1  0
 23  4  1  0
  4 24  1  0
 24 25  1  0
  8 21  1  0
  3 26  2  0
 14 27  1  0
 13 28  1  0
  2 29  1  0
M  END
> <activity_id>
18399258

> <molregno>
2271858

> <standard_relation>
=

> <pubmed_id>
29795756

> <chembl_id>
CHEMBL4168827

> <full_mwt>
425.84

> <full_molformula>
C19H19ClF3N5O

> <canonical_smiles>
Cc1[nH]c2c(N3CCC4(CCN(C)C4=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
    5.4851  -14.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978  -13.9831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802  -13.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750  -11.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739  -12.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819  -13.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916  -12.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887  -11.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801  -11.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672  -11.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596  -11.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949  -11.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041  -11.9311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918  -10.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103  -11.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999  -13.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0218  -15.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0179  -14.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098  -13.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0180  -11.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7236  -11.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7210  -10.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0068  -10.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040  -10.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4266  -10.2883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7251  -13.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5249  -14.2649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8571  -13.1218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
  7 16  1  0
 16  2  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 15 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 15  1  0
 25 28  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 21 29  1  0
M  END
> <activity_id>
18399253

> <molregno>
2273054

> <standard_relation>
=

> <pubmed_id>
29795756

> <chembl_id>
CHEMBL4170023

> <full_mwt>
484.88

> <full_molformula>
C21H16ClF3N2O4S

> <canonical_smiles>
COc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C(=O)Nc2ccc(Cl)cc2)c1

> <curated_values>
1.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   23.2795   -3.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9601   -9.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
  7  2  1  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
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 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 23 26  1  0
 18 27  1  0
M  END
> <activity_id>
18377496

> <molregno>
2273228

> <standard_relation>
=

> <pubmed_id>
29456800

> <chembl_id>
CHEMBL4170197

> <full_mwt>
386.43

> <full_molformula>
C18H18N4O4S

> <canonical_smiles>
Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3nc(C)no3)c2)cc1

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    8.8447   -8.9189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2552   -8.1017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2916   -9.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5613   -5.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  9 10  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 11 15  1  0
  1 21  1  0
  3 22  2  0
 12 23  1  0
 18 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 14 28  1  0
  7 29  1  0
 28 30  1  0
M  END
> <activity_id>
18376679

> <molregno>
2274743

> <standard_relation>
=

> <pubmed_id>
29456790

> <chembl_id>
CHEMBL4171712

> <full_mwt>
418.38

> <full_molformula>
C19H17F3N6O2

> <canonical_smiles>
Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(C)c2c(=O)[nH]1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   11.3499  -16.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9454  -16.8350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624  -16.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8226  -15.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2363  -15.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0731  -19.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5245  -18.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
  6 14  1  0
  7  2  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 13 22  1  0
 22 23  2  0
 23 24  1  0
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 25 26  1  0
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 24 27  1  0
 19 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 28  1  0
M  END
> <activity_id>
18377500

> <molregno>
2275115

> <standard_relation>
=

> <pubmed_id>
29456800

> <chembl_id>
CHEMBL4172084

> <full_mwt>
453.48

> <full_molformula>
C21H19N5O5S

> <canonical_smiles>
Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(-c4cnco4)cc3)c2)n1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   16.8556  -15.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6728  -15.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9271  -14.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9754  -13.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7047  -14.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8 11  2  0
 10  9  2  0
  9  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  6 15  1  0
 19 20  3  0
  7 19  1  0
 21 22  1  0
 21 25  1  0
 22 23  1  0
 23  4  1  0
  4 24  1  0
 24 25  1  0
  8 21  1  0
  3 26  2  0
M  END
> <activity_id>
18399256

> <molregno>
2275210

> <standard_relation>
=

> <pubmed_id>
29795756

> <chembl_id>
CHEMBL4172179

> <full_mwt>
363.34

> <full_molformula>
C17H16F3N5O

> <canonical_smiles>
N#Cc1c(C(F)(F)F)nc2cc[nH]c2c1N1CCC2(CCNC2=O)CC1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    4.5419  -25.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482  -25.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609  -19.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
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  1 10  1  0
 14 15  3  0
  2 14  1  0
  3 16  1  0
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 16 21  1  0
 17 18  1  0
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 19 20  1  0
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 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  8 29  1  0
M  END
> <activity_id>
18399254

> <molregno>
2275615

> <standard_relation>
=

> <pubmed_id>
29795756

> <chembl_id>
CHEMBL4172584

> <full_mwt>
400.41

> <full_molformula>
C20H19F3N6

> <canonical_smiles>
Cc1cc2nc(C(F)(F)F)c(C#N)c(N3CCC(Nc4ccccn4)CC3)c2[nH]1

> <curated_values>
2.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   22.7751  -23.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4852  -22.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8173  -17.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3304  -18.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  8 14  2  0
 14 17  1  0
 16 15  1  0
 15  8  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 22  1  0
  2 23  1  0
 11 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  1  0
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 22 30  1  0
 26 31  1  0
 26 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
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M  END
> <activity_id>
18327797

> <molregno>
2277072

> <standard_relation>
=

> <pubmed_id>
29057052

> <chembl_id>
CHEMBL4174041

> <full_mwt>
491.66

> <full_molformula>
C27H33N5O2S

> <canonical_smiles>
CCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCN4CCCCC4)nn3)sc2c1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   23.4852  -22.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  4  5  1  0
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  6  1  1  0
  5  7  1  0
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 13  9  1  0
  8 14  2  0
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 15  8  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 22  1  0
  2 23  1  0
 11 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  1  0
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 22 30  1  0
 26 31  1  0
 26 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <activity_id>
18327797

> <molregno>
2277072

> <standard_relation>
=

> <pubmed_id>
29057052

> <chembl_id>
CHEMBL4174041

> <full_mwt>
491.66

> <full_molformula>
C27H33N5O2S

> <canonical_smiles>
CCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCN4CCCCC4)nn3)sc2c1

> <curated_values>
11.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0
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 26 22  1  0
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 19 28  1  0
M  END
> <activity_id>
18377499

> <molregno>
2277726

> <standard_relation>
=

> <pubmed_id>
29456800

> <chembl_id>
CHEMBL4174695

> <full_mwt>
420.88

> <full_molformula>
C18H17ClN4O4S

> <canonical_smiles>
Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)n1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 13 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 24 27  1  0
 19 28  1  0
M  END
> <activity_id>
18377502

> <molregno>
2278035

> <standard_relation>
=

> <pubmed_id>
29456800

> <chembl_id>
CHEMBL4175004

> <full_mwt>
419.89

> <full_molformula>
C18H18ClN5O3S

> <canonical_smiles>
Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(Cl)cc1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.6104  -11.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6093  -12.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3173  -12.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155  -11.1102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241  -11.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0290  -12.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8133  -12.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2933  -11.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8055  -11.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012  -12.7466    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1105  -11.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5233  -12.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9047  -11.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058  -10.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2006  -11.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -9.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1156  -13.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5249  -14.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3380  -12.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7525  -14.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3454  -15.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5697  -14.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   -9.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005   -8.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -9.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393  -10.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  8 11  1  0
 12 11  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 13  1  0
 16 19  1  0
 12 20  1  0
 12 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  1
 25 26  1  0
 25 27  2  0
 19 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 19  1  0
M  END
> <activity_id>
18375373

> <molregno>
2278493

> <standard_relation>
=

> <pubmed_id>
29348809

> <chembl_id>
CHEMBL4175462

> <full_mwt>
440.93

> <full_molformula>
C23H25ClN4O3

> <canonical_smiles>
O=C(O)[C@H]1CC[C@@H](Oc2nc3nc(-c4ccc(N5CCCC5)cc4)c(Cl)cc3[nH]2)CC1

> <curated_values>
21.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   34.6439  -14.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9450  -10.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9439  -11.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6519  -11.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6501  -10.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3588  -10.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3636  -11.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1480  -11.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6280  -10.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1402  -10.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2390  -10.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5950   -9.6502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.1025   -9.1788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.4408  -10.3255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.2361  -11.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5281  -12.0713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6480  -12.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9381  -12.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9352  -13.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3506  -13.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3552  -12.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3881   -9.3924    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   37.4452  -10.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2259  -14.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5198  -13.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 11  1  0
 15 16  3  0
  3 15  1  0
 17 18  1  0
 17 21  1  0
 18 19  1  0
 19  1  1  0
  1 20  1  0
 20 21  1  0
  4 17  1  0
 10 22  1  0
  9 23  1  0
 19 24  1  6
 24 25  1  0
M  END
> <activity_id>
18399262

> <molregno>
2278638

> <standard_relation>
=

> <pubmed_id>
29795756

> <chembl_id>
CHEMBL4175607

> <full_mwt>
374.75

> <full_molformula>
C15H14ClF3N4O2

> <canonical_smiles>
Cc1[nH]c2c(N3CCO[C@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   25.3453  -14.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6464  -10.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6452  -11.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3533  -12.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3515  -10.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0601  -10.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0650  -11.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8493  -11.8620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3293  -11.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8415  -10.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9404  -10.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2963  -10.0092    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.8039   -9.5378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1422  -10.6846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9375  -12.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2295  -12.4303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3494  -12.8364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6394  -13.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6366  -14.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0520  -14.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0565  -13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0895   -9.7515    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.1465  -11.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3429  -15.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 11  1  0
 15 16  3  0
  3 15  1  0
 17 18  1  0
 17 21  1  0
 18 19  1  0
 19  1  1  0
  1 20  1  0
 20 21  1  0
  4 17  1  0
 10 22  1  0
  9 23  1  0
  1 24  1  0
M  END
> <activity_id>
18399259

> <molregno>
2279715

> <standard_relation>
=

> <pubmed_id>
29795756

> <chembl_id>
CHEMBL4176684

> <full_mwt>
358.75

> <full_molformula>
C15H14ClF3N4O

> <canonical_smiles>
Cc1[nH]c2c(N3CCC(O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   13.7017  -11.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8793  -11.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5636  -10.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1909   -9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8943  -10.2068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2375  -11.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0487  -11.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9621  -12.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9967   -7.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414   -7.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8061   -8.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1262   -8.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3815   -8.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3168   -7.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4482  -11.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8419  -12.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4108  -14.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8275  -13.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4108  -13.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9942  -13.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9798  -12.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  1  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
  4 12  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 20  1  0
 19 21  1  0
 16 19  1  0
  2 15  1  0
M  END
> <activity_id>
18534218

> <molregno>
2281094

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL4202943

> <full_mwt>
312.39

> <full_molformula>
C14H20N2O4S

> <canonical_smiles>
CC1(COc2cc(N3CCOCC3)sc2C(N)=O)COC1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   13.7017  -11.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8793  -11.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5636  -10.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1909   -9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8943  -10.2068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2375  -11.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0487  -11.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9621  -12.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9967   -7.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414   -7.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8061   -8.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1262   -8.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3815   -8.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3168   -7.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4482  -11.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8419  -12.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4108  -14.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8275  -13.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4108  -13.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9942  -13.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9798  -12.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  1  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
  4 12  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 20  1  0
 19 21  1  0
 16 19  1  0
  2 15  1  0
M  END
> <activity_id>
18534218

> <molregno>
2281094

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL4202943

> <full_mwt>
312.39

> <full_molformula>
C14H20N2O4S

> <canonical_smiles>
CC1(COc2cc(N3CCOCC3)sc2C(N)=O)COC1

> <curated_values>
19.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 51 56  0  0  0  0  0  0  0  0999 V2000
   11.6126  -10.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6115  -10.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3195  -11.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0333  -10.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0305  -10.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3177   -9.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3404  -10.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513  -12.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411  -10.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9215  -10.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7408   -9.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4541  -10.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8762  -10.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8650   -8.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1581   -8.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2931   -8.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0029   -8.8443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1002   -9.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9046   -9.8216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5298   -9.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8773  -10.9056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.8591   -7.6204    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  1
 12 14  1  0
 12 15  1  1
 14 16  1  1
 14 17  1  0
 17 18  1  0
 17 19  1  6
 18 20  1  0
  5 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 34 35  1  6
 35 36  1  0
 35 37  2  0
 36 42  1  0
 36 40  1  0
 41 38  1  0
 38 39  1  0
 39 40  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
 48 47  1  0
 49 48  1  0
 47 49  1  0
 38 47  1  0
 24 50  1  0
 27 51  1  0
M  END
> <activity_id>
18557938

> <molregno>
2281132

> <standard_relation>
<

> <pubmed_id>
30141927

> <chembl_id>
CHEMBL4202981

> <full_mwt>
761.72

> <full_molformula>
C36H42Cl2N4O8S

> <canonical_smiles>
O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1

> <curated_values>
0.01

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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   12.3195  -11.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4756  -11.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0
  5 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
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 28 23  1  0
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 29 30  1  0
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 39 40  1  0
 41 42  2  0
 42 43  1  0
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 44 45  1  0
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 46 41  1  0
 48 47  1  0
 49 48  1  0
 47 49  1  0
 38 47  1  0
 24 50  1  0
 27 51  1  0
M  END
> <activity_id>
18557938

> <molregno>
2281132

> <standard_relation>
<

> <pubmed_id>
30141927

> <chembl_id>
CHEMBL4202981

> <full_mwt>
761.72

> <full_molformula>
C36H42Cl2N4O8S

> <canonical_smiles>
O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1

> <curated_values>
0.01

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
    5.0715  -14.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3 24  2  0
 23  4  2  0
  4  1  1  0
  4  5  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  8 11  1  0
 10  9  1  0
 10 11  2  0
 11  5  1  0
  5 12  2  0
 12 13  1  0
 13 10  1  0
  7 14  1  0
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 17 22  1  0
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 31 32  1  0
 32 33  1  0
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 32 34  1  0
M  END
> <activity_id>
18486650

> <molregno>
2281233

> <standard_relation>
=

> <pubmed_id>
29169673

> <chembl_id>
CHEMBL4203082

> <full_mwt>
456.55

> <full_molformula>
C26H28N6O2

> <canonical_smiles>
CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)ncc34)nn2C2CCOCC2)C1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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    5.0724  -11.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3602   -9.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967  -13.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7099  -14.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7035  -13.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7601  -13.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2393  -14.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165  -14.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165  -13.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2393  -13.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6776  -12.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 24  2  0
 23  4  2  0
  4  1  1  0
  4  5  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  8 11  1  0
 10  9  1  0
 10 11  2  0
 11  5  1  0
  5 12  2  0
 12 13  1  0
 13 10  1  0
  7 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 29  2  0
 32 34  1  0
M  END
> <activity_id>
18486650

> <molregno>
2281233

> <standard_relation>
=

> <pubmed_id>
29169673

> <chembl_id>
CHEMBL4203082

> <full_mwt>
456.55

> <full_molformula>
C26H28N6O2

> <canonical_smiles>
CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)ncc34)nn2C2CCOCC2)C1

> <curated_values>
10.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
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   18.9442  -13.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2365  -13.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2365  -12.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442  -12.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -12.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -13.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -14.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2365  -14.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442  -11.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -10.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5247  -13.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8341  -12.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8341  -11.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5460  -10.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2537  -11.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1223  -10.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5247  -12.1083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4119  -12.1041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990  -11.6883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3638   -9.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9483   -9.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6497   -9.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 10 11  1  0
  5 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 20 21  2  0
 20 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 29 30  1  0
 26 29  1  0
 22 23  1  0
 14 20  1  0
 16 31  1  1
 17 13  1  1
  3 13  1  0
 30 32  1  0
 30 33  1  0
 30 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
M  END
> <activity_id>
18533934

> <molregno>
2281910

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4203759

> <full_mwt>
528.5

> <full_molformula>
C25H28F4N2O6

> <canonical_smiles>
CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2F)c1

> <curated_values>
5.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
   18.9442  -14.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442  -13.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2365  -13.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2365  -12.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442  -12.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -12.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -13.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -14.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2365  -14.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442  -11.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -10.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -10.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5247  -13.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3892  -12.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1010  -12.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8128  -12.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8341  -12.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8341  -11.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5460  -10.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2537  -11.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5247  -12.1083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4119  -12.1041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990  -11.6883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3638   -9.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9483   -9.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6497   -9.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 10 11  1  0
  5 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 20 21  2  0
 20 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 29 30  1  0
 26 29  1  0
 22 23  1  0
 14 20  1  0
 16 31  1  1
 17 13  1  1
  3 13  1  0
 30 32  1  0
 30 33  1  0
 30 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
M  END
> <activity_id>
18533934

> <molregno>
2281910

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4203759

> <full_mwt>
528.5

> <full_molformula>
C25H28F4N2O6

> <canonical_smiles>
CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2F)c1

> <curated_values>
5.2

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.1670  -16.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797  -15.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670  -15.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797  -14.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010  -14.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8096  -15.1973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010  -15.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797  -17.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456  -16.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8096  -16.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2736  -16.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650  -17.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0949  -16.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6051  -14.4866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 17 18  2  0
 17 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 26 27  1  0
 23 26  1  0
 19 20  1  0
 11 17  1  0
 10 14  1  0
  7 10  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 28 32  1  0
 32 33  1  0
  4 30  1  0
 27 34  1  0
 27 35  1  0
 27 36  1  0
M  END
> <activity_id>
18533925

> <molregno>
2282221

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4204070

> <full_mwt>
503.48

> <full_molformula>
C24H24F3N5O4

> <canonical_smiles>
Cn1cnc(-c2cnc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)c1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.1670  -16.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797  -15.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670  -15.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797  -14.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010  -14.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8096  -15.1973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010  -15.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797  -17.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456  -16.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8096  -16.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2736  -16.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650  -17.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436  -17.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309  -16.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436  -15.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650  -15.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0949  -16.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5076  -17.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5076  -15.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3289  -15.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7375  -15.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5588  -15.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9715  -15.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5588  -16.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7375  -16.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7929  -15.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2015  -15.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271  -12.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043  -12.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671  -13.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455  -13.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737  -13.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866  -12.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187  -15.1952    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7911  -14.4906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6051  -14.4866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 17 18  2  0
 17 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 26 27  1  0
 23 26  1  0
 19 20  1  0
 11 17  1  0
 10 14  1  0
  7 10  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 28 32  1  0
 32 33  1  0
  4 30  1  0
 27 34  1  0
 27 35  1  0
 27 36  1  0
M  END
> <activity_id>
18533925

> <molregno>
2282221

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4204070

> <full_mwt>
503.48

> <full_molformula>
C24H24F3N5O4

> <canonical_smiles>
Cn1cnc(-c2cnc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)c1

> <curated_values>
13.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   27.4281   -4.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4272   -5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1350   -5.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8447   -5.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8419   -4.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1333   -4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5480   -4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2573   -4.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2578   -5.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9629   -5.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6715   -5.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6704   -4.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9607   -4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7550   -5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9857   -5.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4859   -6.2723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1308   -3.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8373   -2.9816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4219   -2.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6709   -7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3792   -5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3792   -6.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0869   -5.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7947   -5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7910   -6.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4979   -7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2065   -6.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2039   -5.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4965   -5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9148   -7.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.6220   -6.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   -7.0516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.6209   -5.8267    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.3267   -6.2280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
  2 14  1  0
  6 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 11 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <activity_id>
18533915

> <molregno>
2282325

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4204174

> <full_mwt>
502.49

> <full_molformula>
C25H25F3N4O4

> <canonical_smiles>
Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   27.4281   -4.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4272   -5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1350   -5.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8447   -5.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8419   -4.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1333   -4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5480   -4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2573   -4.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2578   -5.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9629   -5.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6715   -5.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6704   -4.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9607   -4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7550   -5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9857   -5.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4859   -6.2723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9464   -6.9475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7307   -6.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1308   -3.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8373   -2.9816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4219   -2.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6709   -7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3792   -5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3792   -6.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0869   -5.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7947   -5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7910   -6.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4979   -7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2065   -6.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2039   -5.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4965   -5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9148   -7.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.6220   -6.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   -7.0516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.6209   -5.8267    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.3267   -6.2280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
  2 14  1  0
  6 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 11 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <activity_id>
18533915

> <molregno>
2282325

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4204174

> <full_mwt>
502.49

> <full_molformula>
C25H25F3N4O4

> <canonical_smiles>
Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1

> <curated_values>
14.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.3894  -11.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0568  -11.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8019  -12.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9769  -12.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7220  -11.6265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3894  -10.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6749   -9.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1039   -9.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415  -11.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0130  -10.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7976  -10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9691   -9.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3560   -8.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5276   -8.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3122   -7.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9253   -8.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7538   -9.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4920  -13.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4986  -15.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782  -15.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3426  -14.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8275  -13.8323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480  -13.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9836  -14.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  1  6  1  0
 10 11  1  0
  9 10  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 11 12  1  0
  2  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 18 22  1  0
  4 18  1  0
M  END
> <activity_id>
18534216

> <molregno>
2282426

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL4204275

> <full_mwt>
346.45

> <full_molformula>
C18H22N2O3S

> <canonical_smiles>
NC(=O)c1sc(CN2CCOCC2)cc1OCCc1ccccc1

> <curated_values>
62.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.3894  -11.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0568  -11.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8019  -12.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9769  -12.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7220  -11.6265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3894  -10.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6749   -9.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1039   -9.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415  -11.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0130  -10.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7976  -10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9691   -9.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3560   -8.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5276   -8.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3122   -7.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9253   -8.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7538   -9.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4920  -13.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4986  -15.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782  -15.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3426  -14.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8275  -13.8323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480  -13.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9836  -14.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  1  6  1  0
 10 11  1  0
  9 10  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 11 12  1  0
  2  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 24  1  0
 18 22  1  0
  4 18  1  0
M  END
> <activity_id>
18534216

> <molregno>
2282426

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL4204275

> <full_mwt>
346.45

> <full_molformula>
C18H22N2O3S

> <canonical_smiles>
NC(=O)c1sc(CN2CCOCC2)cc1OCCc1ccccc1

> <curated_values>
62.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.9582  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -13.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -15.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639  -11.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583  -11.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387  -11.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361  -11.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725  -10.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8349  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8861  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -15.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7628  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5841  -14.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9927  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -16.2602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8099  -13.4149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5823  -12.7103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -12.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 14 15  1  0
  4 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 29 32  1  0
 25 26  1  0
 17 23  1  0
 19 34  1  1
 20 16  1  6
  7 16  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
M  END
> <activity_id>
18533926

> <molregno>
2282757

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4204606

> <full_mwt>
521.47

> <full_molformula>
C24H23F4N5O4

> <canonical_smiles>
Cn1cnc(-c2cnc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)c1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.9582  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -13.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -15.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639  -11.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583  -11.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387  -11.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361  -11.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725  -10.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648  -14.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8861  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -15.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7628  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5841  -14.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9927  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -16.2602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8099  -13.4149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5823  -12.7103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -12.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 14 15  1  0
  4 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 29 32  1  0
 25 26  1  0
 17 23  1  0
 19 34  1  1
 20 16  1  6
  7 16  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
M  END
> <activity_id>
18533926

> <molregno>
2282757

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4204606

> <full_mwt>
521.47

> <full_molformula>
C24H23F4N5O4

> <canonical_smiles>
Cn1cnc(-c2cnc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)c1

> <curated_values>
11.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
   18.9442  -14.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442  -13.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2365  -13.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2365  -12.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442  -12.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -12.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -13.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -14.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2365  -14.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442  -11.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -10.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -10.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5247  -13.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3892  -12.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1010  -12.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8128  -12.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8128  -13.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1010  -13.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3892  -13.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6773  -12.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6773  -11.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9655  -12.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2537  -12.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5459  -12.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8341  -12.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8341  -11.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5460  -10.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2537  -11.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1223  -10.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4104  -11.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5247  -12.1083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7020  -10.8796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4119  -12.1041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990  -11.6883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3638   -9.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9483   -9.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6497   -9.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 10 11  1  0
  5 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 20 21  2  0
 20 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 29 30  1  0
 26 29  1  0
 22 23  1  0
 14 20  1  0
 16 31  1  6
 17 13  1  6
  3 13  1  0
 30 32  1  0
 30 33  1  0
 30 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
M  END
> <activity_id>
18533933

> <molregno>
2284683

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4206532

> <full_mwt>
528.5

> <full_molformula>
C25H28F4N2O6

> <canonical_smiles>
CC(C)(O)COc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1

> <curated_values>
5.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
   18.9442  -14.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442  -13.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2365  -13.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2365  -12.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442  -12.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -12.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -13.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -14.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2365  -14.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442  -11.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -10.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560  -10.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5247  -13.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3892  -12.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1010  -12.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8128  -12.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8128  -13.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1010  -13.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3892  -13.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6773  -12.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6773  -11.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9655  -12.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2537  -12.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5459  -12.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8341  -12.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8341  -11.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5460  -10.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2537  -11.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1223  -10.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4104  -11.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5247  -12.1083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7020  -10.8796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4119  -12.1041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990  -11.6883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3638   -9.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9483   -9.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6497   -9.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 10 11  1  0
  5 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 20 21  2  0
 20 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 29 30  1  0
 26 29  1  0
 22 23  1  0
 14 20  1  0
 16 31  1  6
 17 13  1  6
  3 13  1  0
 30 32  1  0
 30 33  1  0
 30 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
M  END
> <activity_id>
18533933

> <molregno>
2284683

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4206532

> <full_mwt>
528.5

> <full_molformula>
C25H28F4N2O6

> <canonical_smiles>
CC(C)(O)COc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1

> <curated_values>
5.4

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.3489  -18.4652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616  -17.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440  -17.7549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698  -16.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416  -18.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253  -17.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483  -16.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413  -16.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402  -17.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482  -18.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579  -17.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550  -16.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3554  -20.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425  -17.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2476  -18.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2547  -16.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648  -18.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4656  -18.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2820  -18.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6949  -18.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2855  -17.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704  -17.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5121  -18.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181  -18.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353  -18.7996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5069  -19.5028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3198  -19.5012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 12 15  1  0
  4 15  1  1
 10 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <activity_id>
18533919

> <molregno>
2285193

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4207042

> <full_mwt>
474.39

> <full_molformula>
C20H19F5N4O4

> <canonical_smiles>
CNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.3489  -18.4652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616  -17.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440  -17.7549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698  -16.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416  -18.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253  -17.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483  -16.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413  -16.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402  -17.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482  -18.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579  -17.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550  -16.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464  -16.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440  -15.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612  -16.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480  -18.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402  -19.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556  -19.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554  -20.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425  -17.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2476  -18.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2547  -16.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648  -18.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4656  -18.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2820  -18.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6949  -18.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2855  -17.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704  -17.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5121  -18.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181  -18.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353  -18.7996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5069  -19.5028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3198  -19.5012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 12 15  1  0
  4 15  1  1
 10 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <activity_id>
18533919

> <molregno>
2285193

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4207042

> <full_mwt>
474.39

> <full_molformula>
C20H19F5N4O4

> <canonical_smiles>
CNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1

> <curated_values>
11.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    9.5754  -14.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5754  -15.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2872  -15.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2872  -16.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5754  -17.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635  -16.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635  -15.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2872  -14.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8636  -14.3086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542  -17.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052  -16.8488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1558  -17.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663  -18.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628  -18.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305  -18.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9991  -15.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1346  -16.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4227  -17.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109  -16.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109  -15.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4227  -15.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1346  -15.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8464  -17.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8464  -18.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5541  -16.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2659  -17.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9778  -16.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6896  -17.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6896  -18.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9778  -18.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2659  -18.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4014  -18.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1133  -18.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4014  -16.7726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8200  -18.4170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1153  -17.1894    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8160  -17.5902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 14 15  1  0
  6 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 29 32  1  0
 28 34  1  0
 25 26  1  0
 17 23  1  0
 16 20  1  0
  3 16  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
M  END
> <activity_id>
18533923

> <molregno>
2285615

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4207464

> <full_mwt>
520.48

> <full_molformula>
C25H24F4N4O4

> <canonical_smiles>
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)c(F)c4)CC3)c(C(N)=O)c2)c1

> <curated_values>
6.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    9.5754  -14.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5754  -15.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2872  -15.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2872  -16.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5754  -17.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635  -16.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635  -15.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2872  -14.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8636  -14.3086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542  -17.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052  -16.8488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1558  -17.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663  -18.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628  -18.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305  -18.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9991  -15.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1346  -16.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4227  -17.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109  -16.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109  -15.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4227  -15.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1346  -15.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8464  -17.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8464  -18.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5541  -16.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2659  -17.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9778  -16.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6896  -17.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6896  -18.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9778  -18.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2659  -18.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4014  -18.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1133  -18.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4014  -16.7726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8200  -18.4170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1153  -17.1894    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8160  -17.5902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 14 15  1  0
  6 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 29 32  1  0
 28 34  1  0
 25 26  1  0
 17 23  1  0
 16 20  1  0
  3 16  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
M  END
> <activity_id>
18533923

> <molregno>
2285615

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4207464

> <full_mwt>
520.48

> <full_molformula>
C25H24F4N4O4

> <canonical_smiles>
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)c(F)c4)CC3)c(C(N)=O)c2)c1

> <curated_values>
6.4

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    9.1212  -12.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202  -12.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1383  -13.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5363  -12.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353  -12.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9519  -12.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9690  -13.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695  -13.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5534  -13.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6846  -13.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3836  -13.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051  -12.1184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278  -12.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474  -11.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278  -11.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4050  -11.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3302  -11.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302  -13.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216  -12.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045  -12.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959  -13.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045  -13.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216  -13.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211  -13.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983  -13.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787  -13.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983  -12.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211  -12.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600  -12.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474  -13.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0997  -13.6338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3665  -12.4231    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0862  -12.8274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
 10 11  1  0
  7 10  1  0
  2  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 15 17  1  1
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 25 29  1  0
 29 30  1  0
 22 27  1  0
 19 31  1  0
 18 20  1  0
 14 18  1  6
  1 12  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
M  END
> <activity_id>
18533936

> <molregno>
2286275

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4208124

> <full_mwt>
479.43

> <full_molformula>
C22H21F4N5O3

> <canonical_smiles>
Cn1cnc(-c2cnc(N)c(O[C@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c2)c1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    9.1212  -12.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202  -12.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1383  -13.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5363  -12.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353  -12.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9519  -12.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9690  -13.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695  -13.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5534  -13.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6846  -13.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3836  -13.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051  -12.1184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278  -12.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474  -11.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278  -11.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4050  -11.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752  -10.2717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302  -11.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302  -13.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216  -12.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045  -12.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959  -13.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045  -13.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216  -13.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211  -13.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983  -13.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787  -13.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983  -12.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211  -12.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600  -12.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474  -13.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0997  -13.6338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3665  -12.4231    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0862  -12.8274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
 10 11  1  0
  7 10  1  0
  2  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 15 17  1  1
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 25 29  1  0
 29 30  1  0
 22 27  1  0
 19 31  1  0
 18 20  1  0
 14 18  1  6
  1 12  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
M  END
> <activity_id>
18533936

> <molregno>
2286275

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4208124

> <full_mwt>
479.43

> <full_molformula>
C22H21F4N5O3

> <canonical_smiles>
Cn1cnc(-c2cnc(N)c(O[C@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c2)c1

> <curated_values>
17.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   18.4019  -12.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4009  -13.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1088  -14.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8185  -13.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8156  -12.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1070  -12.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5218  -12.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2310  -12.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2315  -13.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9367  -14.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6453  -13.7052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6442  -12.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9345  -12.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7287  -14.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9594  -13.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4596  -14.5557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9201  -15.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7044  -15.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1046  -11.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8111  -11.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3956  -11.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3530  -14.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3530  -14.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0607  -13.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7684  -14.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7647  -14.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4716  -15.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1803  -14.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1777  -14.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4702  -13.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8885  -15.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5957  -14.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3040  -15.3349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.5946  -14.1101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.3004  -14.5113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6428  -14.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
  2 14  1  0
  6 19  1  0
 19 20  1  0
 19 21  2  0
 11 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 16 36  1  0
M  END
> <activity_id>
18533917

> <molregno>
2286661

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4208510

> <full_mwt>
503.48

> <full_molformula>
C24H24F3N5O4

> <canonical_smiles>
Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)n2)cn1

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   18.4019  -12.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4009  -13.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1088  -14.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8185  -13.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8156  -12.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1070  -12.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5218  -12.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2310  -12.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2315  -13.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9367  -14.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6453  -13.7052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6442  -12.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9345  -12.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7287  -14.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9594  -13.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4596  -14.5557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9201  -15.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7044  -15.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1046  -11.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8111  -11.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3956  -11.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3530  -14.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3530  -14.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0607  -13.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7684  -14.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7647  -14.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4716  -15.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1803  -14.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1777  -14.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4702  -13.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8885  -15.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5957  -14.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3040  -15.3349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.5946  -14.1101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.3004  -14.5113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6428  -14.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
  2 14  1  0
  6 19  1  0
 19 20  1  0
 19 21  2  0
 11 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 16 36  1  0
M  END
> <activity_id>
18533917

> <molregno>
2286661

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4208510

> <full_mwt>
503.48

> <full_molformula>
C24H24F3N5O4

> <canonical_smiles>
Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)n2)cn1

> <curated_values>
18.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
    5.3324  -12.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279  -12.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5189  -12.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434   -8.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434   -9.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511   -9.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511  -10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434  -10.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316  -10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -9.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -8.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7535  -10.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7535  -11.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0417  -12.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3340  -11.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1738  -11.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8808  -12.1141    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1753  -10.8870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787  -11.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231  -11.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162  -12.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  4 11  2  0
  4 12  1  0
 13  2  1  0
  8 13  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
 21 22  2  0
 21 23  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
 27 30  1  0
 23 24  1  0
 15 21  1  0
 17 31  1  1
 18 14  1  1
  6 14  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
M  END
> <activity_id>
18533935

> <molregno>
2286789

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4208638

> <full_mwt>
528.5

> <full_molformula>
C25H28F4N2O6

> <canonical_smiles>
CC(C)(CO)Oc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
    5.3324  -12.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279  -12.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5189  -12.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434   -8.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434   -9.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511   -9.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511  -10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434  -10.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9316   -9.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -8.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511   -8.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0630   -9.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4867  -10.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7535  -11.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1738  -11.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8808  -12.1141    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5162  -12.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  4 11  2  0
  4 12  1  0
 13  2  1  0
  8 13  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
 21 22  2  0
 21 23  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
 27 30  1  0
 23 24  1  0
 15 21  1  0
 17 31  1  1
 18 14  1  1
  6 14  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
M  END
> <activity_id>
18533935

> <molregno>
2286789

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4208638

> <full_mwt>
528.5

> <full_molformula>
C25H28F4N2O6

> <canonical_smiles>
CC(C)(CO)Oc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1

> <curated_values>
11.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 38 43  0  0  0  0  0  0  0  0999 V2000
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   17.8030  -22.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8110  -21.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6276  -20.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8840  -19.9617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4057  -19.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 23 28  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
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 34 29  1  0
 26 29  1  0
 32 35  1  0
 35 36  1  0
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 36 38  1  0
M  END
> <activity_id>
18486651

> <molregno>
2286971

> <standard_relation>
=

> <pubmed_id>
29169673

> <chembl_id>
CHEMBL4208820

> <full_mwt>
510.6

> <full_molformula>
C29H30N6O3

> <canonical_smiles>
CNC(=O)c1ccc(-c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)cn1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

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  2  3  1  0
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 23  4  2  0
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  4  5  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  8 11  1  0
 10  9  1  0
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 11  5  1  0
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M  END
> <activity_id>
18486651

> <molregno>
2286971

> <standard_relation>
=

> <pubmed_id>
29169673

> <chembl_id>
CHEMBL4208820

> <full_mwt>
510.6

> <full_molformula>
C29H30N6O3

> <canonical_smiles>
CNC(=O)c1ccc(-c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)cn1

> <curated_values>
12.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18533924

> <molregno>
2287093

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4208942

> <full_mwt>
492.55

> <full_molformula>
C27H29FN4O4

> <canonical_smiles>
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC5CC5)c(F)c4)CC3)c(C(N)=O)c2)c1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
> <activity_id>
18533924

> <molregno>
2287093

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4208942

> <full_mwt>
492.55

> <full_molformula>
C27H29FN4O4

> <canonical_smiles>
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC5CC5)c(F)c4)CC3)c(C(N)=O)c2)c1

> <curated_values>
10.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   14.5287  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5841  -14.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9927  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -16.2602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8099  -13.4149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5823  -12.7103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -12.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 14 15  1  0
  4 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 29 32  1  0
 25 26  1  0
 17 23  1  0
 19 34  1  1
 20 16  1  1
  7 16  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
M  END
> <activity_id>
18533929

> <molregno>
2289043

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4210892

> <full_mwt>
521.47

> <full_molformula>
C24H23F4N5O4

> <canonical_smiles>
Cn1cnc(-c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)c1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.9582  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -13.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -15.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639  -11.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583  -11.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387  -11.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361  -11.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725  -10.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648  -14.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8861  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -15.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7628  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5841  -14.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9927  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -16.2602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8099  -13.4149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5823  -12.7103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -12.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 14 15  1  0
  4 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 29 32  1  0
 25 26  1  0
 17 23  1  0
 19 34  1  1
 20 16  1  1
  7 16  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
M  END
> <activity_id>
18533929

> <molregno>
2289043

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4210892

> <full_mwt>
521.47

> <full_molformula>
C24H23F4N5O4

> <canonical_smiles>
Cn1cnc(-c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c(C(N)=O)c2)c1

> <curated_values>
17.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.0217  -12.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511  -12.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955  -11.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544  -13.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838  -14.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870  -14.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610  -14.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316  -13.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281  -12.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684  -14.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424  -14.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183  -11.5969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7185  -10.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998  -10.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9801  -11.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998  -11.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1668   -9.7707    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2094  -10.1136    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8015  -11.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8015  -12.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2142  -11.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355  -11.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4441  -12.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355  -13.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2142  -13.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5312  -13.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7499  -13.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2654  -12.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7499  -11.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5312  -12.1991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1964  -11.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9801  -12.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148  -13.3953    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489  -14.6443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301  -13.8015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
 10 11  1  0
  7 10  1  0
  2  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 14 17  1  0
 14 18  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 30 31  1  0
 23 28  1  0
 20 32  1  0
 19 21  1  0
 15 19  1  6
  1 12  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
M  END
> <activity_id>
18533938

> <molregno>
2289685

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4211534

> <full_mwt>
497.42

> <full_molformula>
C22H20F5N5O3

> <canonical_smiles>
Cn1cnc(-c2cnc(N)c(O[C@@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c2)c1

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.0217  -12.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511  -12.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955  -11.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544  -13.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838  -14.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870  -14.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610  -14.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316  -13.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281  -12.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684  -14.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424  -14.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183  -11.5969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7185  -10.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998  -10.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9801  -11.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998  -11.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1668   -9.7707    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2094  -10.1136    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8015  -11.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8015  -12.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2142  -11.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355  -11.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4441  -12.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355  -13.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2142  -13.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5312  -13.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7499  -13.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2654  -12.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7499  -11.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5312  -12.1991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1964  -11.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9801  -12.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148  -13.3953    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489  -14.6443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301  -13.8015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
 10 11  1  0
  7 10  1  0
  2  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 14 17  1  0
 14 18  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 30 31  1  0
 23 28  1  0
 20 32  1  0
 19 21  1  0
 15 19  1  6
  1 12  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
M  END
> <activity_id>
18533938

> <molregno>
2289685

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4211534

> <full_mwt>
497.42

> <full_molformula>
C22H20F5N5O3

> <canonical_smiles>
Cn1cnc(-c2cnc(N)c(O[C@@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c2)c1

> <curated_values>
22.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   14.4857  -17.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8943  -16.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4857  -15.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8943  -15.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7197  -15.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1283  -15.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7197  -16.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643  -17.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8943  -18.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643  -15.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4303  -13.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2516  -13.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643  -14.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2516  -15.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4303  -15.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0217  -14.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0217  -13.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2004  -13.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877  -12.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4303  -12.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877  -13.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2004  -14.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877  -15.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664  -15.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5578  -14.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664  -13.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5578  -15.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364  -15.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2154  -16.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4341  -16.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9496  -15.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4341  -15.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2154  -15.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8765  -15.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278  -15.2852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278  -16.7006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160  -15.9889    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 17 18  1  0
 18 19  1  6
 17 20  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  1  0
 24 27  1  0
 18 21  1  0
 11 17  1  0
 10 14  1  0
  3 10  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 29 33  1  0
 33 34  1  0
  6 31  1  0
 28 35  1  0
 28 36  1  0
 28 37  1  0
M  END
> <activity_id>
18533921

> <molregno>
2289977

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4211826

> <full_mwt>
516.52

> <full_molformula>
C26H27F3N4O4

> <canonical_smiles>
C[C@H](C(=O)N1CCC(Oc2ccc(-c3cn(C)cn3)cc2C(N)=O)CC1)c1ccc(OC(F)(F)F)cc1

> <curated_values>
6.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   14.4857  -17.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8943  -16.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4857  -15.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8943  -15.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7197  -15.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1283  -15.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7197  -16.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643  -17.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8943  -18.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643  -15.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4303  -13.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2516  -13.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643  -14.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2516  -15.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4303  -15.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0217  -14.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0217  -13.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2004  -13.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877  -12.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4303  -12.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877  -13.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2004  -14.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877  -15.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664  -15.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5578  -14.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664  -13.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5578  -15.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364  -15.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2154  -16.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4341  -16.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9496  -15.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4341  -15.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2154  -15.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8765  -15.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278  -15.2852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278  -16.7006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9160  -15.9889    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 17 18  1  0
 18 19  1  6
 17 20  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  1  0
 24 27  1  0
 18 21  1  0
 11 17  1  0
 10 14  1  0
  3 10  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 29 33  1  0
 33 34  1  0
  6 31  1  0
 28 35  1  0
 28 36  1  0
 28 37  1  0
M  END
> <activity_id>
18533921

> <molregno>
2289977

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4211826

> <full_mwt>
516.52

> <full_molformula>
C26H27F3N4O4

> <canonical_smiles>
C[C@H](C(=O)N1CCC(Oc2ccc(-c3cn(C)cn3)cc2C(N)=O)CC1)c1ccc(OC(F)(F)F)cc1

> <curated_values>
6.2

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   22.5890  -28.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1796  -27.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8257  -28.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5012  -27.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2725  -26.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4558  -26.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2968  -29.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2956  -30.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0037  -30.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7133  -30.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7105  -29.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0019  -28.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4167  -28.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1206  -28.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5360  -28.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3950  -27.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9959  -26.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5922  -28.0561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8852  -27.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1766  -28.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1795  -28.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8870  -29.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8854  -26.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5932  -26.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1778  -26.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4733  -29.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7641  -28.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  3  0
 14  3  1  0
  3 15  1  6
  2 16  2  0
  6 17  1  0
  7  1  1  0
  1 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  1  1  0
 19 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  0
M  END
> <activity_id>
18533601

> <molregno>
2289991

> <standard_relation>
=

> <pubmed_id>
29940120

> <chembl_id>
CHEMBL4211840

> <full_mwt>
365.39

> <full_molformula>
C20H19N3O4

> <canonical_smiles>
COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1

> <curated_values>
7.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   22.5890  -28.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1796  -27.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8257  -28.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5012  -27.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2725  -26.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4558  -26.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2968  -29.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2956  -30.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0037  -30.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7133  -30.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7105  -29.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0019  -28.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4167  -28.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1206  -28.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5360  -28.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3950  -27.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9959  -26.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5922  -28.0561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8852  -27.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1766  -28.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1795  -28.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8870  -29.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8854  -26.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5932  -26.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1778  -26.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4733  -29.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7641  -28.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  3  0
 14  3  1  0
  3 15  1  6
  2 16  2  0
  6 17  1  0
  7  1  1  0
  1 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  1  1  0
 19 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  0
M  END
> <activity_id>
18533601

> <molregno>
2289991

> <standard_relation>
=

> <pubmed_id>
29940120

> <chembl_id>
CHEMBL4211840

> <full_mwt>
365.39

> <full_molformula>
C20H19N3O4

> <canonical_smiles>
COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1

> <curated_values>
7.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   36.6208  -12.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0472  -13.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0113  -12.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8282  -12.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2506  -12.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0668  -12.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4581  -12.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0272  -11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2125  -11.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2750  -12.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6645  -11.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4814  -11.3313    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.2372  -10.6566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   31.7246  -12.4724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   31.0514  -13.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2821  -13.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.2428  -14.8016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0271  -14.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4273  -11.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1337  -10.8357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7183  -10.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9655  -14.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5400  -13.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3118  -13.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3393  -12.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 23 22  1  1
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 17 24  1  0
 21 29  1  0
 29 30  1  0
 29 31  2  0
 26 32  1  0
 23 33  1  0
 33 34  1  0
 34  1  1  0
  1 35  1  0
 35 23  1  0
M  END
> <activity_id>
18533918

> <molregno>
2290072

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4211921

> <full_mwt>
489.45

> <full_molformula>
C23H22F3N5O4

> <canonical_smiles>
Cn1cc(-c2ccc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)c(C(N)=O)n2)cn1

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   35.8039  -12.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6208  -12.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0472  -13.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.0113  -12.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8282  -12.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2506  -12.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0668  -12.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4581  -12.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0272  -11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2125  -11.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2750  -12.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6645  -11.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4814  -11.3313    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.2372  -10.6566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.0486  -10.6306    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.7246  -12.4724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7236  -13.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4315  -13.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1411  -13.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1383  -12.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4297  -12.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8445  -12.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5533  -12.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0514  -13.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2821  -13.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7823  -14.1264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2428  -14.8016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0271  -14.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4273  -11.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1337  -10.8357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7183  -10.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9655  -14.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5400  -13.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3118  -13.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3393  -12.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 23 22  1  1
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 17 24  1  0
 21 29  1  0
 29 30  1  0
 29 31  2  0
 26 32  1  0
 23 33  1  0
 33 34  1  0
 34  1  1  0
  1 35  1  0
 35 23  1  0
M  END
> <activity_id>
18533918

> <molregno>
2290072

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4211921

> <full_mwt>
489.45

> <full_molformula>
C23H22F3N5O4

> <canonical_smiles>
Cn1cc(-c2ccc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)c(C(N)=O)n2)cn1

> <curated_values>
27.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   13.4208  -18.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8294  -18.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4208  -17.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8294  -16.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6549  -16.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0635  -17.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6549  -18.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5995  -18.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8294  -19.4574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5995  -17.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3655  -15.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1868  -15.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5995  -15.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1868  -16.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3655  -16.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9569  -15.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9569  -14.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1356  -14.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7228  -13.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3655  -13.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7228  -15.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1356  -15.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7228  -16.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9015  -16.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929  -15.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9015  -15.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929  -17.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716  -17.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1506  -17.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3693  -17.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8848  -17.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3693  -16.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1506  -16.9133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8117  -16.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630  -16.6183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630  -18.0337    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512  -17.3179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 17 18  1  0
 18 19  1  1
 17 20  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  1  0
 24 27  1  0
 18 21  1  0
 11 17  1  0
 10 14  1  0
  3 10  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 29 33  1  0
 33 34  1  0
  6 31  1  0
 28 35  1  0
 28 36  1  0
 28 37  1  0
M  END
> <activity_id>
18533922

> <molregno>
2290517

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4212366

> <full_mwt>
516.52

> <full_molformula>
C26H27F3N4O4

> <canonical_smiles>
C[C@@H](C(=O)N1CCC(Oc2ccc(-c3cn(C)cn3)cc2C(N)=O)CC1)c1ccc(OC(F)(F)F)cc1

> <curated_values>
7.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   13.4208  -18.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8294  -18.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4208  -17.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8294  -16.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6549  -16.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0635  -17.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6549  -18.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5995  -18.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8294  -19.4574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5995  -17.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3655  -15.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1868  -15.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5995  -15.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1868  -16.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3655  -16.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9569  -15.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9569  -14.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1356  -14.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7228  -13.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3655  -13.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7228  -15.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1356  -15.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7228  -16.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9015  -16.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929  -15.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9015  -15.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929  -17.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716  -17.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1506  -17.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3693  -17.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8848  -17.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3693  -16.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1506  -16.9133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8117  -16.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630  -16.6183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630  -18.0337    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512  -17.3179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 17 18  1  0
 18 19  1  1
 17 20  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  1  0
 24 27  1  0
 18 21  1  0
 11 17  1  0
 10 14  1  0
  3 10  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 29 33  1  0
 33 34  1  0
  6 31  1  0
 28 35  1  0
 28 36  1  0
 28 37  1  0
M  END
> <activity_id>
18533922

> <molregno>
2290517

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4212366

> <full_mwt>
516.52

> <full_molformula>
C26H27F3N4O4

> <canonical_smiles>
C[C@@H](C(=O)N1CCC(Oc2ccc(-c3cn(C)cn3)cc2C(N)=O)CC1)c1ccc(OC(F)(F)F)cc1

> <curated_values>
7.7

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
   13.1289   -9.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1289  -10.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8366  -10.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8366  -11.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1289  -12.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4212  -11.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4212  -10.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4212   -9.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8366   -9.2796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662  -12.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307  -11.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7137  -12.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7331  -12.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9621  -13.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7281  -14.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5443  -10.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6675  -11.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9598  -12.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2523  -11.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2521  -10.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9598  -10.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6675  -10.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3752  -12.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3752  -12.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829  -11.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7906  -12.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4983  -11.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2060  -12.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2060  -12.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4983  -13.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7906  -12.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9137  -13.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6214  -12.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0777  -12.5292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4357  -11.6976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3291  -13.3656    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6214  -12.1398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3242  -12.5426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 14 15  1  0
  6 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 29 32  1  0
 25 26  1  0
 17 23  1  0
 19 34  1  0
 19 35  1  0
 16 20  1  0
  3 16  1  0
 33 36  1  0
 33 37  1  0
 33 38  1  0
M  END
> <activity_id>
18533930

> <molregno>
2290644

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4212493

> <full_mwt>
538.47

> <full_molformula>
C25H23F5N4O4

> <canonical_smiles>
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c(C(N)=O)c2)c1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
   13.1289   -9.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1289  -10.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8366  -10.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8366  -11.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1289  -12.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4212  -11.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4212  -10.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4212   -9.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8366   -9.2796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662  -12.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307  -11.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7137  -12.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7331  -12.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9621  -13.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7281  -14.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5443  -10.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6675  -11.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9598  -12.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2523  -11.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2521  -10.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9598  -10.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6675  -10.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3752  -12.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3752  -12.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829  -11.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7906  -12.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4983  -11.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2060  -12.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2060  -12.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4983  -13.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7906  -12.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9137  -13.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6214  -12.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0777  -12.5292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4357  -11.6976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3291  -13.3656    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6214  -12.1398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3242  -12.5426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 14 15  1  0
  6 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 29 32  1  0
 25 26  1  0
 17 23  1  0
 19 34  1  0
 19 35  1  0
 16 20  1  0
  3 16  1  0
 33 36  1  0
 33 37  1  0
 33 38  1  0
M  END
> <activity_id>
18533930

> <molregno>
2290644

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4212493

> <full_mwt>
538.47

> <full_molformula>
C25H23F5N4O4

> <canonical_smiles>
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c(C(N)=O)c2)c1

> <curated_values>
10.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    9.1212  -12.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202  -12.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1383  -13.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5363  -12.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353  -12.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9519  -12.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9690  -13.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695  -13.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5534  -13.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6846  -13.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3836  -13.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051  -12.1184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278  -12.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474  -11.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278  -11.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4050  -11.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752  -10.2717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302  -11.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302  -13.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216  -12.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045  -12.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959  -13.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045  -13.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216  -13.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211  -13.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983  -13.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787  -13.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983  -12.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211  -12.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600  -12.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474  -13.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0997  -13.6338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3665  -12.4231    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0862  -12.8274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
 10 11  1  0
  7 10  1  0
  2  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 15 17  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 25 29  1  0
 29 30  1  0
 22 27  1  0
 19 31  1  0
 18 20  1  0
 14 18  1  1
  1 12  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
M  END
> <activity_id>
18533937

> <molregno>
2291189

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4213038

> <full_mwt>
479.43

> <full_molformula>
C22H21F4N5O3

> <canonical_smiles>
Cn1cnc(-c2cnc(N)c(O[C@@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c2)c1

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    9.1212  -12.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202  -12.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1383  -13.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5363  -12.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353  -12.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9519  -12.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9690  -13.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695  -13.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5534  -13.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6846  -13.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3836  -13.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6278  -12.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474  -11.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278  -11.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4050  -11.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3302  -11.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302  -13.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216  -12.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045  -12.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959  -13.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9216  -13.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0862  -12.8274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
 10 11  1  0
  7 10  1  0
  2  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 15 17  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 25 29  1  0
 29 30  1  0
 22 27  1  0
 19 31  1  0
 18 20  1  0
 14 18  1  1
  1 12  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
M  END
> <activity_id>
18533937

> <molregno>
2291189

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4213038

> <full_mwt>
479.43

> <full_molformula>
C22H21F4N5O3

> <canonical_smiles>
Cn1cnc(-c2cnc(N)c(O[C@@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c2)c1

> <curated_values>
22.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.4952  -10.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8268  -10.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5606   -9.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -9.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1130  -10.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395  -10.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683  -11.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5568  -11.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0348   -9.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8520   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2636   -8.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0808   -8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4830   -9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2995   -9.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7119   -8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3019   -7.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868   -7.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5286  -10.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5269  -11.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2371  -10.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1  6  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  3 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <activity_id>
18534215

> <molregno>
2291626

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL4213475

> <full_mwt>
332.43

> <full_molformula>
C17H20N2O3S

> <canonical_smiles>
NC(=O)c1sc(N2CCOCC2)cc1OCCc1ccccc1

> <curated_values>
45.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.4952  -10.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619  -11.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8268  -10.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1683  -11.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0348   -9.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5286  -10.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5269  -11.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2371  -10.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1  6  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  3 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <activity_id>
18534215

> <molregno>
2291626

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL4213475

> <full_mwt>
332.43

> <full_molformula>
C17H20N2O3S

> <canonical_smiles>
NC(=O)c1sc(N2CCOCC2)cc1OCCc1ccccc1

> <curated_values>
45.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   19.3484   -9.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0542   -9.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0497   -8.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3410   -7.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6353   -8.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6382   -9.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6969   -8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6957   -9.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4038   -9.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1134   -9.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1106   -8.7131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3583  -11.1608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9257   -7.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0542   -9.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7557   -7.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4651   -8.2857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 13 14  3  0
  7 13  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 22  1  1  0
  5 25  1  0
  1 26  1  6
  3 27  1  0
 27 28  1  0
M  END
> <activity_id>
18530601

> <molregno>
2291637

> <standard_relation>
=

> <pubmed_id>
29733614

> <chembl_id>
CHEMBL4213486

> <full_mwt>
383.36

> <full_molformula>
C19H15F2N5O2

> <canonical_smiles>
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=C(CF)OC(N)=N1

> <curated_values>
20.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.7271  -11.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7271  -12.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4416  -12.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4416  -13.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7271  -13.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127  -13.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127  -12.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127  -10.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8693  -14.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2995  -13.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4429  -12.1012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 15  1  0
  6 13  1  0
 17 18  1  0
 16 17  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 21 25  1  0
 18 19  1  0
  3 16  1  0
M  END
> <activity_id>
18534219

> <molregno>
2293007

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL4214856

> <full_mwt>
344.39

> <full_molformula>
C19H21FN2O3

> <canonical_smiles>
NC(=O)c1cc(N2CCOCC2)ccc1OCCc1cccc(F)c1

> <curated_values>
51.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.7271  -11.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7271  -12.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4416  -12.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4416  -13.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7271  -13.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127  -13.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127  -12.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4429  -12.1012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10 15  1  0
  6 13  1  0
 17 18  1  0
 16 17  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 21 25  1  0
 18 19  1  0
  3 16  1  0
M  END
> <activity_id>
18534219

> <molregno>
2293007

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL4214856

> <full_mwt>
344.39

> <full_molformula>
C19H21FN2O3

> <canonical_smiles>
NC(=O)c1cc(N2CCOCC2)ccc1OCCc1cccc(F)c1

> <curated_values>
51.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   11.1546  -14.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4471  -14.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8654  -15.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5726  -15.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2808  -15.8715    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5715  -14.6466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2773  -15.0479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
  2 14  1  0
  6 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 11 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <activity_id>
18533916

> <molregno>
2293997

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4215846

> <full_mwt>
502.49

> <full_molformula>
C25H25F3N4O4

> <canonical_smiles>
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)c1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.3788  -13.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778  -14.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857  -14.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953  -14.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925  -13.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839  -13.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4987  -13.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079  -13.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084  -14.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136  -14.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222  -14.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210  -13.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3299  -15.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376  -14.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7453  -14.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7416  -15.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4485  -15.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1572  -15.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1546  -14.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4471  -14.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8654  -15.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5726  -15.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2808  -15.8715    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5715  -14.6466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2773  -15.0479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
  2 14  1  0
  6 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 11 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <activity_id>
18533916

> <molregno>
2293997

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4215846

> <full_mwt>
502.49

> <full_molformula>
C25H25F3N4O4

> <canonical_smiles>
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)c1

> <curated_values>
10.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.9582  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -13.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -15.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639  -11.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583  -11.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387  -11.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361  -11.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725  -10.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648  -14.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4221  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2988  -15.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7628  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5841  -14.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9927  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -16.2602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8099  -13.4149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5823  -12.7103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -12.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 14 15  1  0
  4 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 29 32  1  0
 25 26  1  0
 17 23  1  0
 19 34  1  6
 20 16  1  6
  7 16  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
M  END
> <activity_id>
18533928

> <molregno>
2293999

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4215848

> <full_mwt>
521.47

> <full_molformula>
C24H23F4N5O4

> <canonical_smiles>
Cn1cnc(-c2cnc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c(C(N)=O)c2)c1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.9582  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -13.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -15.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639  -11.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583  -11.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387  -11.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361  -11.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725  -10.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648  -14.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2988  -15.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1201  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7628  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5841  -14.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9927  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -16.2602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5823  -12.7103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -12.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 14 15  1  0
  4 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 29 32  1  0
 25 26  1  0
 17 23  1  0
 19 34  1  6
 20 16  1  6
  7 16  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
M  END
> <activity_id>
18533928

> <molregno>
2293999

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4215848

> <full_mwt>
521.47

> <full_molformula>
C24H23F4N5O4

> <canonical_smiles>
Cn1cnc(-c2cnc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c(C(N)=O)c2)c1

> <curated_values>
13.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.9582  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -13.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -15.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639  -11.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583  -11.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387  -11.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361  -11.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725  -10.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648  -14.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8861  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -15.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7628  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5841  -14.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9927  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -16.2602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8099  -13.4149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5823  -12.7103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -12.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 14 15  1  0
  4 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 29 32  1  0
 25 26  1  0
 17 23  1  0
 19 34  1  6
 20 16  1  1
  7 16  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
M  END
> <activity_id>
18533927

> <molregno>
2294424

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4216273

> <full_mwt>
521.47

> <full_molformula>
C24H23F4N5O4

> <canonical_smiles>
Cn1cnc(-c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c(C(N)=O)c2)c1

> <curated_values>
9.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.9582  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -12.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -13.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709  -15.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306  -10.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639  -11.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583  -11.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387  -11.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361  -11.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725  -10.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008  -14.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648  -14.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -15.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8349  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8861  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -15.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7628  -14.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3500  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5287  -14.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5841  -14.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9927  -13.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4221  -16.2602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8099  -13.4149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5823  -12.7103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -12.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 14 15  1  0
  4 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 23 24  2  0
 23 25  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 26 31  2  0
 32 33  1  0
 29 32  1  0
 25 26  1  0
 17 23  1  0
 19 34  1  6
 20 16  1  1
  7 16  1  0
 33 35  1  0
 33 36  1  0
 33 37  1  0
M  END
> <activity_id>
18533927

> <molregno>
2294424

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4216273

> <full_mwt>
521.47

> <full_molformula>
C24H23F4N5O4

> <canonical_smiles>
Cn1cnc(-c2cnc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c(C(N)=O)c2)c1

> <curated_values>
9.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.3489  -18.4652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616  -17.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440  -17.7549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698  -16.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416  -18.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253  -17.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483  -16.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413  -16.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402  -17.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482  -18.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579  -17.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550  -16.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464  -16.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440  -15.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612  -16.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480  -18.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402  -19.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556  -19.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554  -20.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425  -17.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2476  -18.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2547  -16.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648  -18.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4656  -18.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2820  -18.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6949  -18.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2855  -17.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704  -17.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5121  -18.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181  -18.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353  -18.7996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5069  -19.5028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3198  -19.5012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476  -20.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 12 15  1  0
  4 15  1  1
 10 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 19 34  1  0
M  END
> <activity_id>
18533920

> <molregno>
2294522

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4216371

> <full_mwt>
488.41

> <full_molformula>
C21H21F5N4O4

> <canonical_smiles>
CCNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.3489  -18.4652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616  -17.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440  -17.7549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698  -16.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416  -18.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253  -17.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483  -16.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413  -16.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402  -17.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482  -18.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3579  -17.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550  -16.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464  -16.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440  -15.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612  -16.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480  -18.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402  -19.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556  -19.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554  -20.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425  -17.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2476  -18.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2547  -16.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648  -18.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4656  -18.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2820  -18.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6949  -18.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2855  -17.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704  -17.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5121  -18.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7353  -18.7996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5069  -19.5028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3198  -19.5012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476  -20.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 12 15  1  0
  4 15  1  1
 10 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  1  0
 20 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 19 34  1  0
M  END
> <activity_id>
18533920

> <molregno>
2294522

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4216371

> <full_mwt>
488.41

> <full_molformula>
C21H21F5N4O4

> <canonical_smiles>
CCNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1

> <curated_values>
14.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   11.7614  -13.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4289  -13.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1739  -14.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3489  -14.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0940  -13.9030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7614  -12.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0470  -12.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4759  -12.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2135  -13.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850  -12.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1697  -12.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3412  -11.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281  -11.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8996  -10.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6842  -10.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2973  -10.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1258  -11.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8558   -9.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6404   -9.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8942  -16.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5586  -15.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0435  -15.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640  -15.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1996  -16.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147  -16.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8119   -8.2963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2535   -9.6553    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4250   -8.8483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  1  6  1  0
 10 11  1  0
  9 10  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 18 19  1  0
 15 18  1  0
 11 12  1  0
  2  9  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
  4 23  1  0
 19 26  1  0
 19 27  1  0
 19 28  1  0
M  END
> <activity_id>
18534217

> <molregno>
2294619

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL4216468

> <full_mwt>
416.42

> <full_molformula>
C18H19F3N2O4S

> <canonical_smiles>
NC(=O)c1sc(N2CCOCC2)cc1OCCc1ccc(OC(F)(F)F)cc1

> <curated_values>
25.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   12.4289  -13.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1739  -14.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3489  -14.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0940  -13.9030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2135  -13.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7281  -11.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8996  -10.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6842  -10.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2973  -10.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8558   -9.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1996  -16.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147  -16.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8119   -8.2963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2535   -9.6553    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4250   -8.8483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  1  6  1  0
 10 11  1  0
  9 10  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 18 19  1  0
 15 18  1  0
 11 12  1  0
  2  9  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 25  1  0
  4 23  1  0
 19 26  1  0
 19 27  1  0
 19 28  1  0
M  END
> <activity_id>
18534217

> <molregno>
2294619

> <standard_relation>
=

> <pubmed_id>
29944372

> <chembl_id>
CHEMBL4216468

> <full_mwt>
416.42

> <full_molformula>
C18H19F3N2O4S

> <canonical_smiles>
NC(=O)c1sc(N2CCOCC2)cc1OCCc1ccc(OC(F)(F)F)cc1

> <curated_values>
25.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.0217  -12.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511  -12.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955  -11.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544  -13.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838  -14.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870  -14.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610  -14.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316  -13.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281  -12.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0355  -11.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4441  -12.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355  -13.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2142  -13.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5312  -13.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7499  -13.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2654  -12.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7499  -11.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5312  -12.1991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1964  -11.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9801  -12.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8301  -13.8015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
 10 11  1  0
  7 10  1  0
  2  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 14 17  1  0
 14 18  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 30 31  1  0
 23 28  1  0
 20 32  1  0
 19 21  1  0
 15 19  1  1
  1 12  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
M  END
> <activity_id>
18533939

> <molregno>
2294651

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4216500

> <full_mwt>
497.42

> <full_molformula>
C22H20F5N5O3

> <canonical_smiles>
Cn1cnc(-c2cnc(N)c(O[C@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c2)c1

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.0217  -12.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511  -12.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955  -11.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544  -13.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838  -14.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870  -14.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610  -14.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316  -13.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281  -12.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684  -14.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424  -14.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7185  -10.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4998  -11.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1668   -9.7707    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8015  -11.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2142  -11.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2654  -12.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8489  -14.6443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301  -13.8015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  2  0
 10 11  1  0
  7 10  1  0
  2  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 16  1  0
 14 17  1  0
 14 18  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 30 31  1  0
 23 28  1  0
 20 32  1  0
 19 21  1  0
 15 19  1  1
  1 12  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
M  END
> <activity_id>
18533939

> <molregno>
2294651

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4216500

> <full_mwt>
497.42

> <full_molformula>
C22H20F5N5O3

> <canonical_smiles>
Cn1cnc(-c2cnc(N)c(O[C@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c2)c1

> <curated_values>
22.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
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   16.6907  -15.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9830  -15.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4026  -15.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4026  -16.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9830  -16.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5806  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5806  -13.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925  -12.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0002  -13.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688  -12.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570  -13.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2712  -13.8953    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485  -12.6667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585  -13.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455  -13.4754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1103  -11.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6949  -11.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -11.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 10 11  1  0
  5 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 20 21  2  0
 20 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 29 30  1  0
 26 29  1  0
 22 23  1  0
 14 20  1  0
 16 31  1  6
 17 13  1  1
  3 13  1  0
 30 32  1  0
 30 33  1  0
 30 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
M  END
> <activity_id>
18533932

> <molregno>
2295076

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4216925

> <full_mwt>
528.5

> <full_molformula>
C25H28F4N2O6

> <canonical_smiles>
CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
   16.6907  -16.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6907  -15.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9830  -15.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9830  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6907  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4026  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4026  -15.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4026  -16.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9830  -16.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6907  -13.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4026  -12.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4026  -11.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2712  -15.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1357  -14.3039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8475  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594  -15.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8475  -15.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1357  -15.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4239  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4239  -13.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7120  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0002  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5806  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5806  -13.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925  -12.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0002  -13.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688  -12.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570  -13.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2712  -13.8953    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485  -12.6667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585  -13.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455  -13.4754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1103  -11.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6949  -11.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -11.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 10 11  1  0
  5 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 20 21  2  0
 20 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 29 30  1  0
 26 29  1  0
 22 23  1  0
 14 20  1  0
 16 31  1  6
 17 13  1  1
  3 13  1  0
 30 32  1  0
 30 33  1  0
 30 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
M  END
> <activity_id>
18533932

> <molregno>
2295076

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4216925

> <full_mwt>
528.5

> <full_molformula>
C25H28F4N2O6

> <canonical_smiles>
CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1

> <curated_values>
11.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 38 43  0  0  0  0  0  0  0  0999 V2000
   29.9546  -22.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3580  -23.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1757  -23.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3660  -21.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9606  -20.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7639  -19.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7639  -20.7228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4733  -21.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4733  -19.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1827  -19.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1826  -20.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4390  -20.3084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9607  -19.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0526  -21.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0538  -21.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9554  -18.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6627  -18.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6594  -17.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9505  -17.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2432  -17.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2449  -18.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1797  -21.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5930  -22.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4130  -22.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8260  -21.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4127  -20.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5865  -20.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6432  -21.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1223  -22.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8995  -22.0872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8996  -21.2699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1224  -21.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5607  -20.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3448  -20.7240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3447  -19.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8211  -20.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6383  -20.2590    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.4123  -19.5516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 23  2  0
 22  4  2  0
  4  1  1  0
  4  5  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  8 11  1  0
 10  9  1  0
 10 11  2  0
 11  5  1  0
  5 12  2  0
 12 13  1  0
 13 10  1  0
  7 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 28  2  0
 31 33  1  0
 14 34  1  0
 34 35  1  0
 26 36  1  0
 36 37  1  0
 36 38  1  0
M  END
> <activity_id>
18486652

> <molregno>
2295364

> <standard_relation>
=

> <pubmed_id>
29169673

> <chembl_id>
CHEMBL4217213

> <full_mwt>
520.58

> <full_molformula>
C28H30F2N6O2

> <canonical_smiles>
CNC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)c(C(F)F)cc34)nn2C2CCOCC2)C1

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 38 43  0  0  0  0  0  0  0  0999 V2000
   29.9546  -22.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3580  -23.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1757  -23.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3660  -21.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9606  -20.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7639  -19.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7639  -20.7228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4733  -21.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4733  -19.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1827  -19.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1826  -20.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4390  -20.3084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9607  -19.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0526  -21.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0538  -21.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9554  -18.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6627  -18.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6594  -17.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9505  -17.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2432  -17.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2449  -18.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1797  -21.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5930  -22.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8260  -21.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4127  -20.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5865  -20.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6432  -21.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1223  -22.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8995  -22.0872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8996  -21.2699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1224  -21.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5607  -20.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3448  -20.7240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3447  -19.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8211  -20.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6383  -20.2590    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.4123  -19.5516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 23  2  0
 22  4  2  0
  4  1  1  0
  4  5  1  0
  6  7  1  0
  6  9  1  0
  7  8  1  0
  8 11  1  0
 10  9  1  0
 10 11  2  0
 11  5  1  0
  5 12  2  0
 12 13  1  0
 13 10  1  0
  7 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 28  2  0
 31 33  1  0
 14 34  1  0
 34 35  1  0
 26 36  1  0
 36 37  1  0
 36 38  1  0
M  END
> <activity_id>
18486652

> <molregno>
2295364

> <standard_relation>
=

> <pubmed_id>
29169673

> <chembl_id>
CHEMBL4217213

> <full_mwt>
520.58

> <full_molformula>
C28H30F2N6O2

> <canonical_smiles>
CNC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)c(C(F)F)cc34)nn2C2CCOCC2)C1

> <curated_values>
19.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
   16.6907  -16.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6907  -15.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9830  -15.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9830  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6907  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4026  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4026  -15.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4026  -16.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9830  -16.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6907  -13.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4026  -12.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4026  -11.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2712  -15.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1357  -14.3039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8475  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594  -15.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8475  -15.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1357  -15.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4239  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4239  -13.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7120  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0002  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5806  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5806  -13.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925  -12.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0002  -13.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688  -12.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570  -13.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2712  -13.8953    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485  -12.6667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585  -13.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455  -13.4754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1103  -11.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6949  -11.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -11.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 10 11  1  0
  5 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 20 21  2  0
 20 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 29 30  1  0
 26 29  1  0
 22 23  1  0
 14 20  1  0
 16 31  1  1
 17 13  1  6
  3 13  1  0
 30 32  1  0
 30 33  1  0
 30 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
M  END
> <activity_id>
18533931

> <molregno>
2295605

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4217454

> <full_mwt>
528.5

> <full_molformula>
C25H28F4N2O6

> <canonical_smiles>
CC(C)(O)COc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2F)c1

> <curated_values>
5.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
   16.6907  -16.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6907  -15.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9830  -15.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9830  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6907  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4026  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4026  -15.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4026  -16.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9830  -16.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6907  -13.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4026  -12.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4026  -11.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2712  -15.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1357  -14.3039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8475  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594  -15.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8475  -15.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1357  -15.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4239  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4239  -13.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7120  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0002  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5806  -13.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5806  -13.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925  -12.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0002  -13.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688  -12.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570  -13.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2712  -13.8953    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485  -12.6667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585  -13.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455  -13.4754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1103  -11.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6949  -11.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -11.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 11 12  1  0
 10 11  1  0
  5 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 20 21  2  0
 20 22  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 29 30  1  0
 26 29  1  0
 22 23  1  0
 14 20  1  0
 16 31  1  1
 17 13  1  6
  3 13  1  0
 30 32  1  0
 30 33  1  0
 30 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
M  END
> <activity_id>
18533931

> <molregno>
2295605

> <standard_relation>
=

> <pubmed_id>
29944371

> <chembl_id>
CHEMBL4217454

> <full_mwt>
528.5

> <full_molformula>
C25H28F4N2O6

> <canonical_smiles>
CC(C)(O)COc1ccc(C(N)=O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2F)c1

> <curated_values>
5.7

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
   20.0899  -21.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0888  -22.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7968  -22.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7950  -21.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3842  -21.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3853  -20.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6784  -19.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9698  -20.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9726  -21.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6802  -21.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5037  -21.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5085  -22.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2885  -22.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7658  -21.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2807  -21.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5281  -20.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3265  -20.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9778  -19.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3808  -22.7180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7926  -20.2644    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2584  -19.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2591  -19.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5548  -18.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8453  -19.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8446  -19.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5534  -20.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5744  -19.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3711  -19.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6199  -18.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0724  -17.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2727  -18.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0205  -18.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7217  -17.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9723  -16.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9228  -17.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4188  -18.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3233  -17.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9185  -19.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 12  2  0
 11  4  2  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 16 17  1  0
 16 18  2  0
 15 16  1  0
  2 19  1  0
  4 20  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21  8  1  6
 27 17  1  6
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 33 34  1  0
 33 35  2  0
 31 33  1  6
 29 36  1  6
 30 37  1  1
 28 38  1  1
M  END
> <activity_id>
18670884

> <molregno>
2310571

> <standard_relation>
=

> <pubmed_id>
30036059

> <chembl_id>
CHEMBL4246000

> <full_mwt>
533.48

> <full_molformula>
C26H25F2NO9

> <canonical_smiles>
O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12

> <curated_values>
0.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   15.3202   -4.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8981   -3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3161   -2.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7383   -3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1501   -5.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1490   -6.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8570   -6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8552   -5.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4444   -5.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4455   -4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7386   -4.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0300   -4.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0328   -5.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7404   -5.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5639   -5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5687   -6.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3487   -6.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8260   -6.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3409   -5.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5883   -4.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3867   -4.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0380   -4.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4410   -6.9561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.6146   -4.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6346   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4357   -3.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6845   -2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1370   -2.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3373   -2.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0851   -3.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7870   -1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0376   -0.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9881   -1.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3879   -1.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4835   -2.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9831   -4.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
  7 16  2  0
 15  8  2  0
  8  5  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  9  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  1  0
 20 22  2  0
 19 20  1  0
  6 23  1  0
 12  1  1  0
  1 24  1  0
 25 21  1  6
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  1  0
 31 33  2  0
 29 31  1  6
 28 34  1  1
 27 35  1  6
 26 36  1  1
M  END
> <activity_id>
18670882

> <molregno>
2314361

> <standard_relation>
=

> <pubmed_id>
30036059

> <chembl_id>
CHEMBL4249790

> <full_mwt>
517.92

> <full_molformula>
C25H24ClNO9

> <canonical_smiles>
O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12

> <curated_values>
0.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   17.9025  -12.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9014  -13.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6094  -14.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6076  -12.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1968  -12.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1979  -11.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4909  -11.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7823  -11.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7852  -12.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4927  -12.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3162  -12.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3210  -13.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1011  -14.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5784  -13.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0933  -12.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3407  -11.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1390  -11.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7904  -11.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1933  -14.1912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0740  -11.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0727  -10.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3669  -11.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9059  -11.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9066  -10.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3870  -10.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1837  -10.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4324  -10.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8850   -9.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0853   -9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8331  -10.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5343   -8.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7849   -8.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7354   -9.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1359   -8.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7310  -11.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2314   -9.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 12  2  0
 11  4  2  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 16 17  1  0
 16 18  2  0
 15 16  1  0
  2 19  1  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
  6 23  1  0
 23 24  1  0
 25 17  1  6
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 32  1  0
 31 33  2  0
 29 31  1  6
 28 34  1  1
 26 35  1  1
 27 36  1  6
M  END
> <activity_id>
18670883

> <molregno>
2314824

> <standard_relation>
=

> <pubmed_id>
30036059

> <chembl_id>
CHEMBL4250253

> <full_mwt>
521.91

> <full_molformula>
C23H24ClN3O9

> <canonical_smiles>
COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl

> <curated_values>
0.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.1740   -5.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -6.2023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0030   -5.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -6.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048   -7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196   -7.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360   -7.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332   -6.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0178   -6.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735   -6.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533   -6.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598   -7.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -8.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922   -7.6407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -6.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746   -5.3771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -6.1586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103   -5.4432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -8.9158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4512   -7.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525   -8.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650   -7.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1615   -8.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801   -7.8508    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1637   -6.6144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740   -7.0190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -9.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567  -10.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838  -10.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849  -10.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589   -9.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4  2  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 19 27  1  0
 19 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <activity_id>
18685590

> <molregno>
2316267

> <standard_relation>
=

> <pubmed_id>
28575722

> <chembl_id>
CHEMBL4276816

> <full_mwt>
490.49

> <full_molformula>
C18H20F6N2O3S2

> <canonical_smiles>
CC(O)(c1ccc(S(=O)(=O)C2SC(N3CCCCC3)=NC2C(F)(F)F)cc1)C(F)(F)F

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.1740   -5.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -6.2023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0030   -5.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -6.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048   -7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196   -7.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360   -7.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332   -6.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0178   -6.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735   -6.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533   -6.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598   -7.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -8.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922   -7.6407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -6.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746   -5.3771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -6.1586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103   -5.4432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -8.9158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4512   -7.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525   -8.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650   -7.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1615   -8.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801   -7.8508    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1637   -6.6144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740   -7.0190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -9.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567  -10.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838  -10.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849  -10.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589   -9.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4  2  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 19 27  1  0
 19 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END
> <activity_id>
18685591

> <molregno>
2316267

> <standard_relation>
=

> <pubmed_id>
28575722

> <chembl_id>
CHEMBL4276816

> <full_mwt>
490.49

> <full_molformula>
C18H20F6N2O3S2

> <canonical_smiles>
CC(O)(c1ccc(S(=O)(=O)C2SC(N3CCCCC3)=NC2C(F)(F)F)cc1)C(F)(F)F

> <curated_values>
3.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    5.3159   -1.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.0389    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256   -1.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -5.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073   -7.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -7.5192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237   -6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -7.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -7.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775   -6.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972   -6.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -5.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287   -4.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -3.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139   -4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1206   -3.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085   -3.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -3.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650   -2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -2.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -2.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -2.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188   -3.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276   -4.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5457   -4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532   -3.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -2.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704   -3.4411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 18  2  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  1
 22 23  1  0
 23 24  3  0
 19 25  1  1
 25  2  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
M  END
> <activity_id>
18757929

> <molregno>
2317061

> <standard_relation>
=

> <pubmed_id>
30423248

> <chembl_id>
CHEMBL4277610

> <full_mwt>
448.48

> <full_molformula>
C22H17FN6O2S

> <canonical_smiles>
N#CN[C@H]1C[C@@H](NS(=O)(=O)c2cccc(F)c2)c2ccc(-c3ncnc4[nH]ccc34)cc21

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    8.7331  -11.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1577  -11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737  -13.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725  -14.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806  -15.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902  -14.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874  -13.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788  -13.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763  -12.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739  -11.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986  -15.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999  -15.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056  -14.6272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140  -15.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106  -15.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182  -16.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142  -14.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8223  -15.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8293  -15.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6099  -16.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854  -15.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979  -14.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861  -14.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7997  -14.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1893  -13.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7654  -12.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9475  -12.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5535  -13.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9746  -11.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8690  -16.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087  -13.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1254  -10.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161  -11.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136  -13.3923    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982  -13.4019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042  -12.9884    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  3  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 19  2  0
 18 17  2  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26  2  1  0
  2 29  2  0
 23 22  1  0
  2  1  1  0
 20 30  1  0
 17 31  1  0
  1 32  1  0
  1 33  1  0
 31 34  1  0
 31 35  1  0
 31 36  1  0
M  END
> <activity_id>
18762469

> <molregno>
2318354

> <standard_relation>
=

> <pubmed_id>
30130103

> <chembl_id>
CHEMBL4278903

> <full_mwt>
497.52

> <full_molformula>
C26H26F3N5O2

> <canonical_smiles>
CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1

> <curated_values>
13.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   33.3142  -20.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6049  -20.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6034  -21.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3110  -21.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0197  -20.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0218  -21.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7967  -21.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2735  -20.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7933  -20.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3151  -19.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0247  -18.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0259  -17.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6099  -18.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6076  -17.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3166  -17.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1517  -16.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3407  -16.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0045  -17.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2042  -17.5807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6610  -16.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1178  -16.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5898  -16.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 15  2  0
 14 13  2  0
 13 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  1  1
 19 20  1  0
 20 21  3  0
 18 22  1  0
M  END
> <activity_id>
18757925

> <molregno>
2319171

> <standard_relation>
=

> <pubmed_id>
30423248

> <chembl_id>
CHEMBL4279720

> <full_mwt>
289.34

> <full_molformula>
C17H15N5

> <canonical_smiles>
C[C@]1(NC#N)CCc2ccc(-c3ncnc4[nH]ccc34)cc21

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   11.5678  -11.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8585  -12.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8570  -12.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5646  -13.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2733  -12.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2754  -12.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0503  -13.0638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5271  -12.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0469  -11.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5687  -10.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2783  -10.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2796   -9.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8635  -10.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8612   -9.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5702   -9.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4054   -8.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5943   -8.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2581   -9.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578   -9.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9146   -8.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714   -7.9484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 15  2  0
 14 13  2  0
 13 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  1  1
 19 20  1  0
 20 21  3  0
M  END
> <activity_id>
18757924

> <molregno>
2320841

> <standard_relation>
=

> <pubmed_id>
30423248

> <chembl_id>
CHEMBL4281393

> <full_mwt>
275.31

> <full_molformula>
C16H13N5

> <canonical_smiles>
N#CN[C@H]1CCc2ccc(-c3ncnc4[nH]ccc34)cc21

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.1740   -6.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -6.8364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0030   -6.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -7.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048   -8.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196   -8.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360   -8.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332   -7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0178   -6.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735   -7.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533   -7.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598   -8.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019   -8.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922   -8.2748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746   -6.0112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -6.7927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103   -6.0773    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609   -9.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4512   -8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525   -9.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650   -8.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1615   -8.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801   -8.4849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1637   -7.2485    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740   -7.6531    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -9.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338   -9.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4  2  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 19 27  1  0
 27 28  1  0
M  END
> <activity_id>
18685588

> <molregno>
2323134

> <standard_relation>
=

> <pubmed_id>
28575722

> <chembl_id>
CHEMBL4283686

> <full_mwt>
450.43

> <full_molformula>
C15H16F6N2O3S2

> <canonical_smiles>
CCNC1=NC(C(F)(F)F)C(S(=O)(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)S1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.1740   -6.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -6.8364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0030   -6.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -7.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048   -8.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196   -8.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360   -8.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332   -7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0178   -6.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735   -7.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533   -7.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598   -8.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019   -8.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922   -8.2748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746   -6.0112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -6.7927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103   -6.0773    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609   -9.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4512   -8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525   -9.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650   -8.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1615   -8.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801   -8.4849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1637   -7.2485    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740   -7.6531    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -9.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338   -9.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4  2  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 22 24  1  0
 22 25  1  0
 22 26  1  0
 19 27  1  0
 27 28  1  0
M  END
> <activity_id>
18685589

> <molregno>
2323134

> <standard_relation>
=

> <pubmed_id>
28575722

> <chembl_id>
CHEMBL4283686

> <full_mwt>
450.43

> <full_molformula>
C15H16F6N2O3S2

> <canonical_smiles>
CCNC1=NC(C(F)(F)F)C(S(=O)(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)S1

> <curated_values>
15.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   39.1179   -0.8089    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.5306   -1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9390   -0.8064    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.2356   -5.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5262   -5.5948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.5247   -6.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2324   -6.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.9411   -5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9432   -6.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7180   -6.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1949   -5.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7146   -5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2365   -4.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1266   -4.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9438   -4.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3559   -3.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.1731   -3.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9461   -3.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9473   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5313   -3.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1136   -3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5290   -3.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2380   -2.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2396   -1.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.8251   -1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8217   -2.7462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4060   -3.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  4 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  2  0
 18 19  1  0
 19 23  2  0
 22 20  2  0
 20 13  1  0
 26 21  1  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 24  2  1  0
  2 25  1  0
 25 26  1  0
 21 27  3  0
M  END
> <activity_id>
18757923

> <molregno>
2323844

> <standard_relation>
=

> <pubmed_id>
30423248

> <chembl_id>
CHEMBL4284396

> <full_mwt>
371.35

> <full_molformula>
C18H15F2N5O2

> <canonical_smiles>
COCCc1c[nH]c2ncnc(-c3ccc4c(c3)N(C#N)CC(F)(F)O4)c12

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   29.5996   -2.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0163   -3.0166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.4286   -2.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5911   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3074   -4.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3046   -3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5892   -3.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8762   -4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8774   -3.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0939   -3.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6083   -3.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0919   -4.5183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7335   -3.4284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9490   -4.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7474   -4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5314   -3.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4629   -4.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4649   -5.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7511   -5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7528   -6.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4688   -6.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1847   -6.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1794   -5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8915   -5.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6083   -5.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0392   -6.8982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.7833   -3.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  6  2  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 13  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 20 26  1  0
 11 27  2  0
M  END
> <activity_id>
18685587

> <molregno>
2324320

> <standard_relation>
=

> <pubmed_id>
28575722

> <chembl_id>
CHEMBL4284872

> <full_mwt>
410.84

> <full_molformula>
C17H15ClN2O6S

> <canonical_smiles>
COc1ccc(Cl)cc1OC1CN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1

> <curated_values>
39.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   40.1167  -24.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1208  -25.3618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.8264  -24.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9190  -29.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2097  -29.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2081  -30.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9158  -30.8422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.6245  -29.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6266  -30.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4014  -30.6788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.8783  -30.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3980  -29.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9199  -28.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6295  -27.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6307  -27.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2147  -27.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2123  -27.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9214  -26.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7565  -25.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9455  -25.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6093  -26.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8090  -26.7844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2658  -26.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7226  -25.5634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.3068  -25.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.5303  -26.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1196  -26.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5284  -27.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3465  -27.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7540  -26.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3429  -26.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5712  -26.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3884  -26.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 18  2  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 21 22  1  1
 22 23  1  0
 23 24  3  0
 19 25  1  1
 25  2  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
 32 33  3  0
M  END
> <activity_id>
18757928

> <molregno>
2325003

> <standard_relation>
=

> <pubmed_id>
30423248

> <chembl_id>
CHEMBL4285555

> <full_mwt>
455.5

> <full_molformula>
C23H17N7O2S

> <canonical_smiles>
N#CN[C@H]1C[C@@H](NS(=O)(=O)c2cccc(C#N)c2)c2ccc(-c3ncnc4[nH]ccc34)cc21

> <curated_values>
6.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   11.8492   -8.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8358   -8.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8358   -9.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517  -10.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588   -9.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588   -8.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8720   -8.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8720   -6.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8724   -4.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8358   -4.8130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2508   -5.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8226   -4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8226   -3.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -4.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -5.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8226   -7.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8358   -6.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8226   -8.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959   -6.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864   -5.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -6.5735    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864   -4.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7935   -4.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0396   -6.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7233   -7.5633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0088   -8.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3116   -9.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8226  -10.5210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2986   -5.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  8  7  1  0
  8  9  1  0
 10  9  1  0
 10 11  1  0
 12 10  1  0
 12 13  2  0
 14 12  1  0
 15 14  1  0
 16 15  1  0
 16 17  1  1
 18 16  1  0
  2 18  1  0
 19 15  2  0
 20 19  1  0
 20 21  1  0
 22 20  2  0
 23 22  1  0
 14 23  2  0
  8 24  2  0
 24 25  1  0
 26 25  1  0
 26 27  1  0
  7 26  2  0
  3 28  1  0
 24 29  1  0
M  CHG  1  24   1
M  END
> <activity_id>
18761123

> <molregno>
2325970

> <standard_relation>
=

> <pubmed_id>
28431340

> <chembl_id>
CHEMBL4286522

> <full_mwt>
396.45

> <full_molformula>
C21H23FN5O2+

> <canonical_smiles>
Cc1[nH][n+](C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2

> <curated_values>
8.1

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   20.7220   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0127   -6.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0112   -7.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7188   -7.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4275   -6.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4296   -7.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2045   -7.6117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6813   -6.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2011   -6.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7229   -5.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4325   -4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4338   -4.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0177   -4.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0154   -4.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7244   -3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5596   -2.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7485   -2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4123   -3.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6120   -3.7173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0688   -3.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5256   -2.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4516   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2493   -5.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4999   -4.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9513   -3.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1488   -4.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9019   -4.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 15  2  0
 14 13  2  0
 13 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  1  1
 19 20  1  0
 20 21  3  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <activity_id>
18757931

> <molregno>
2327293

> <standard_relation>
=

> <pubmed_id>
30423248

> <chembl_id>
CHEMBL4287845

> <full_mwt>
351.41

> <full_molformula>
C22H17N5

> <canonical_smiles>
N#CN[C@H]1CCc2ccc(-c3ncnc4[nH]cc(-c5ccccc5)c34)cc21

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.6492   -3.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9399   -4.2328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9383   -5.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6460   -5.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3547   -4.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1316   -5.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6085   -4.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282   -3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6501   -3.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5402   -3.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2339   -1.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5272   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1118   -1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292   -2.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  1 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  2  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
 19 10  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 21 24  2  0
M  END
> <activity_id>
18757922

> <molregno>
2327534

> <standard_relation>
=

> <pubmed_id>
30423248

> <chembl_id>
CHEMBL4288086

> <full_mwt>
322.37

> <full_molformula>
C18H18N4O2

> <canonical_smiles>
C=CC(=O)Nc1cccc(-c2ncnc3[nH]cc(CCOC)c23)c1

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   14.0582   -1.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4748   -2.6750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8871   -1.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495   -4.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7660   -3.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7631   -3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0477   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3348   -3.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360   -3.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5524   -2.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5504   -4.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3499   -4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0669   -5.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  6  2  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 13  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
M  END
> <activity_id>
18685585

> <molregno>
2329719

> <standard_relation>
=

> <pubmed_id>
28575722

> <chembl_id>
CHEMBL4290271

> <full_mwt>
363.39

> <full_molformula>
C17H17NO6S

> <canonical_smiles>
COc1ccccc1OC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1

> <curated_values>
44.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   28.9922   -2.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4086   -3.3607    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.8207   -2.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9841   -5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7002   -4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.9823   -3.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2698   -4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2665   -3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4819   -3.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0003   -4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.0348   -7.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1789   -5.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6588   -4.9239    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  6  2  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 15 18  1  1
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
M  END
> <activity_id>
18685586

> <molregno>
2330130

> <standard_relation>
=

> <pubmed_id>
28575722

> <chembl_id>
CHEMBL4290682

> <full_mwt>
349.38

> <full_molformula>
C17H16FNO4S

> <canonical_smiles>
O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@@H](c2ccccc2F)C1

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   17.6274  -24.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3372  -24.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4265  -30.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1373  -30.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3890  -29.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 18  2  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
 18 19  1  0
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 20 21  1  0
 21 17  1  0
 21 22  1  1
 22 23  1  0
 23 24  3  0
 19 25  1  1
 25  2  1  0
  2 26  1  0
M  END
> <activity_id>
18757927

> <molregno>
2331768

> <standard_relation>
<

> <pubmed_id>
30423248

> <chembl_id>
CHEMBL4292320

> <full_mwt>
368.42

> <full_molformula>
C17H16N6O2S

> <canonical_smiles>
CS(=O)(=O)N[C@@H]1C[C@H](NC#N)c2cc(-c3ncnc4[nH]ccc34)ccc21

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 24 28  1  0
 28 29  1  0
M  END
> <activity_id>
18757932

> <molregno>
2331789

> <standard_relation>
=

> <pubmed_id>
30423248

> <chembl_id>
CHEMBL4292341

> <full_mwt>
381.44

> <full_molformula>
C23H19N5O

> <canonical_smiles>
N#CN[C@H]1CCc2ccc(-c3ncnc4[nH]cc(-c5cccc(CO)c5)c34)cc21

> <curated_values>
4.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   43.6694  -20.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9601  -21.1091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   44.3770  -21.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1519  -22.1726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.6287  -21.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1485  -20.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6703  -19.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3799  -19.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3811  -18.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9651  -19.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9628  -18.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6718  -18.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.5594  -18.2782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.0162  -17.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4730  -17.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.0574  -16.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 15  2  0
 14 13  2  0
 13 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  1  1
 19 20  1  0
 20 21  3  0
 16 22  1  1
M  END
> <activity_id>
18757926

> <molregno>
2334316

> <standard_relation>
=

> <pubmed_id>
30423248

> <chembl_id>
CHEMBL4294868

> <full_mwt>
291.31

> <full_molformula>
C16H13N5O

> <canonical_smiles>
N#CN[C@H]1C[C@@H](O)c2ccc(-c3ncnc4[nH]ccc34)cc21

> <curated_values>
2.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 20 21  0  0  1  0  0  0  0  0999 V2000
    7.1324   -2.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975   -3.4600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920   -3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975   -2.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740   -2.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490   -3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8740   -4.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490   -2.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  4  2  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
  9  3  2  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
 15 14  1  0
 16 15  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  6
 14 20  1  1
M  END
> <activity_id>
18952737

> <molregno>
2335288

> <standard_relation>
=

> <pubmed_id>
30538065

> <chembl_id>
CHEMBL4297317

> <full_mwt>
274.37

> <full_molformula>
C15H22N4O

> <canonical_smiles>
C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1

> <curated_values>
3.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 20 21  0  0  1  0  0  0  0  0999 V2000
    7.1324   -2.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975   -3.4600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920   -3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975   -2.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740   -2.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490   -3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9907   -3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3615   -2.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3615   -4.1465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740   -4.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490   -2.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  5  1  0
  6  4  2  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
  9  3  2  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  1 14  1  0
 15 14  1  0
 16 15  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  6
 14 20  1  1
M  END
> <activity_id>
18952737

> <molregno>
2335288

> <standard_relation>
=

> <pubmed_id>
30538065

> <chembl_id>
CHEMBL4297317

> <full_mwt>
274.37

> <full_molformula>
C15H22N4O

> <canonical_smiles>
C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1

> <curated_values>
3.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -0.0884    0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    1.5466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766    1.5480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420    2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    3.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662    4.5260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346    3.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868    0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1492   -1.4576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5516   -0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -1.4550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -2.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 12  4  1  0
 23 13  1  0
 29 24  1  0
 12  8  2  0
 21 15  1  0
M  END
> <activity_id>
19429955

> <molregno>
2341467

> <standard_relation>
=

> <pubmed_id>
27411843

> <chembl_id>
CHEMBL4303596

> <full_mwt>
385.41

> <full_molformula>
C21H16FN7

> <canonical_smiles>
C[C@H](Nc1ncnc2[nH]cnc12)c1cc2ccc(F)cc2nc1-c1ccccn1

> <curated_values>
30.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   18.9643  -22.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6740  -22.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6712  -21.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9626  -20.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2563  -22.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2575  -21.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4813  -20.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0003  -21.6068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4794  -22.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2257  -23.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4273  -23.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3824  -22.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4980  -22.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7610  -26.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0179  -25.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
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 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 24  1  0
M  END
> <activity_id>
19032120

> <molregno>
2342545

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4435536

> <full_mwt>
383.5

> <full_molformula>
C24H25N5

> <canonical_smiles>
c1ccc(CCc2ccc3[nH]nc(-c4ccc(N5CCNCC5)nc4)c3c2)cc1

> <curated_values>
3.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   18.9643  -22.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6740  -22.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6712  -21.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9626  -20.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2563  -22.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2575  -21.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4813  -20.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0003  -21.6068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4794  -22.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2257  -23.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4273  -23.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1735  -23.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196  -24.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5228  -24.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7729  -23.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3824  -22.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0894  -22.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7978  -22.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7944  -23.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5019  -23.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2100  -23.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2061  -22.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4980  -22.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4706  -25.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6699  -25.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4165  -26.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9603  -26.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7610  -26.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0179  -25.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 24  1  0
M  END
> <activity_id>
19032120

> <molregno>
2342545

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4435536

> <full_mwt>
383.5

> <full_molformula>
C24H25N5

> <canonical_smiles>
c1ccc(CCc2ccc3[nH]nc(-c4ccc(N5CCNCC5)nc4)c3c2)cc1

> <curated_values>
3.1

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 44 50  0  0  0  0  0  0  0  0999 V2000
   22.0229   -5.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2057   -5.6502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6143   -6.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9183   -3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9171   -4.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6252   -4.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6234   -3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3320   -3.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3368   -4.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1169   -4.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5942   -4.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1091   -3.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3571   -2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1554   -2.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4033   -1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8067   -1.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4094   -4.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8216   -4.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6380   -4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0432   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6261   -3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8110   -3.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2126   -3.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2137   -2.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5067   -1.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5085   -3.6071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8010   -3.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8005   -2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0914   -1.9748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3821   -2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0963   -3.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3892   -3.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9342   -4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1270   -4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7918   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9882   -3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5189   -4.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8590   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6616   -5.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0034   -5.8997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2091   -4.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5017   -4.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5004   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8604   -3.9861    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 11 17  1  0
 23 24  2  0
 24 25  1  0
 25 28  2  0
 27 26  2  0
 26 23  1  0
  4 23  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 32  1  0
 31 27  1  0
 31 32  1  0
 32 35  1  0
 34 33  1  0
 33 31  2  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 39 40  1  0
  5 41  1  0
 41 42  1  0
 41  2  1  0
  2 43  1  0
 20 44  1  0
M  END
> <activity_id>
18882032

> <molregno>
2342886

> <standard_relation>
=

> <pubmed_id>
30389294

> <chembl_id>
CHEMBL4435877

> <full_mwt>
613.65

> <full_molformula>
C32H25F2N5O4S

> <canonical_smiles>
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CN4)cc12

> <curated_values>
8.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   32.7578   -5.6172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.3533   -4.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9444   -5.6146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.2356   -6.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9409   -5.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9409   -4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2356   -4.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2360   -3.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9454   -3.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9457   -2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2375   -2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5274   -2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5306   -3.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5303   -5.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5329   -4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8291   -4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1224   -4.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8281   -6.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1240   -5.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5231   -6.2723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8560   -7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6624   -6.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2364   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9436   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9425   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6496    0.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2342    0.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6480   -6.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6498   -4.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0630   -4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8240   -3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.6527   -3.6795    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 15  7  1  0
 14  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7  8  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 19  1  0
 18 14  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 11 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  5 28  1  6
  6 29  1  0
 29  2  1  0
  2 30  1  0
 13 31  1  0
  9 32  1  0
M  END
> <activity_id>
19110466

> <molregno>
2343196

> <standard_relation>
=

> <pubmed_id>
30640465

> <chembl_id>
CHEMBL4436187

> <full_mwt>
447.43

> <full_molformula>
C23H21F4N3O2

> <canonical_smiles>
C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F

> <curated_values>
10.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.1435  -12.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289  -13.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333  -14.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581  -14.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768  -13.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667  -12.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2008  -13.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831  -14.3940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654  -14.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4749  -13.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919  -13.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4391  -12.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421  -12.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8940  -13.1810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0617  -12.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305  -14.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377  -15.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7018  -15.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4591  -15.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5481  -14.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8828  -14.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248  -16.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8805  -15.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5389  -16.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2940  -15.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3846  -15.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7182  -14.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9656  -14.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1400  -14.7772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7180  -15.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930  -15.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734  -15.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485  -15.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331  -16.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234  -15.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
  3 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 30 35  2  0
M  END
> <activity_id>
19142612

> <molregno>
2344730

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4437721

> <full_mwt>
495.97

> <full_molformula>
C25H26ClN5O4

> <canonical_smiles>
NC(=O)c1c(-c2ccc(Oc3ccc(Cl)cc3)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CO)C2)c1N

> <curated_values>
5.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.7058  -23.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733  -23.3454    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788  -22.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216  -22.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374  -22.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9289  -17.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3  7  1  0
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  5 15  1  0
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 22 18  1  0
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 24 27  1  0
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 27 29  1  0
 28 30  1  0
 29 30  1  0
 19 24  1  0
 28 31  1  1
M  END
> <activity_id>
18904118

> <molregno>
2344949

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4437940

> <full_mwt>
447.52

> <full_molformula>
C20H23F2N7OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](N)CC1

> <curated_values>
0.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  7  8  2  0
  8  9  1  0
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 11 12  2  0
 12  7  1  0
  3  7  1  0
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  5 15  1  0
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 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
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 24 25  1  0
 25 26  1  0
 24 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 30  1  0
 19 24  1  0
 28 31  1  1
M  END
> <activity_id>
18904118

> <molregno>
2344949

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4437940

> <full_mwt>
447.52

> <full_molformula>
C20H23F2N7OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](N)CC1

> <curated_values>
0.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.9740  -20.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839  -20.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787  -19.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  4  1  0
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 23  2  1  0
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M  END
> <activity_id>
19064682

> <molregno>
2345036

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4438027

> <full_mwt>
463.54

> <full_molformula>
C24H29N7O3

> <canonical_smiles>
CNC(=O)CN1CCN(c2cc3c(cc2NC(=O)c2cnn4cccnc24)CC(C)(C)O3)CC1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.9740  -20.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
 21  4  1  0
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 30 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
M  END
> <activity_id>
19064682

> <molregno>
2345036

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4438027

> <full_mwt>
463.54

> <full_molformula>
C24H29N7O3

> <canonical_smiles>
CNC(=O)CN1CCN(c2cc3c(cc2NC(=O)c2cnn4cccnc24)CC(C)(C)O3)CC1

> <curated_values>
13.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   32.7911  -15.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0830  -15.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0830  -16.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3750  -15.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6669  -15.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6669  -16.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9612  -16.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2507  -16.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2507  -15.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5426  -15.2316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8303  -15.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8303  -16.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1223  -15.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1223  -14.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4115  -14.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7054  -14.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9974  -14.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9974  -13.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2893  -14.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7054  -15.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4140  -15.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9587  -15.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 11  2  1  0
  6 11  1  0
 12  8  1  0
 13 12  1  0
 14 13  1  0
 14 15  2  0
 16 14  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  2  0
 32 33  1  0
 33 25  2  0
 34 21  2  0
 17 34  1  0
M  END
> <activity_id>
19147722

> <molregno>
2345757

> <standard_relation>
=

> <pubmed_id>
31693351

> <chembl_id>
CHEMBL4438748

> <full_mwt>
457.49

> <full_molformula>
C26H23N3O5

> <canonical_smiles>
CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1

> <curated_values>
9.41

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.1175  -12.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8274  -11.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222  -11.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8005  -12.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5087  -12.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5040  -11.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7949  -10.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2092  -10.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2180  -12.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042  -10.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9094   -9.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4940   -9.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7886   -8.6366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9904   -8.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2015   -9.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6603   -9.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9163  -10.7199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7131  -10.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2534  -10.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9946   -9.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0940  -12.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907  -11.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099  -11.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153  -12.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2169  -13.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9221  -13.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6306  -13.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6294  -12.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9197  -12.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122  -11.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  1
 21  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 22  1  0
  6  8  1  0
  5  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 11 16  2  0
 15 13  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  2  0
 22 23  1  0
 23  2  1  0
  2 24  1  0
 24 21  1  0
  9 25  1  0
  9 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 30  1  0
M  END
> <activity_id>
19064684

> <molregno>
2346262

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4439253

> <full_mwt>
409.45

> <full_molformula>
C21H23N5O4

> <canonical_smiles>
C[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.1175  -12.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8274  -11.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222  -11.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8005  -12.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5087  -12.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5040  -11.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7949  -10.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2092  -10.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2180  -12.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042  -10.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9094   -9.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4940   -9.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7886   -8.6366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9904   -8.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2015   -9.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6603   -9.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9163  -10.7199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7131  -10.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2534  -10.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9946   -9.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0940  -12.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907  -11.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099  -11.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153  -12.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2169  -13.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9221  -13.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6306  -13.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6294  -12.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9197  -12.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122  -11.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  1
 21  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 22  1  0
  6  8  1  0
  5  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 11 16  2  0
 15 13  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  2  0
 22 23  1  0
 23  2  1  0
  2 24  1  0
 24 21  1  0
  9 25  1  0
  9 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 30  1  0
M  END
> <activity_id>
19064684

> <molregno>
2346262

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4439253

> <full_mwt>
409.45

> <full_molformula>
C21H23N5O4

> <canonical_smiles>
C[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1

> <curated_values>
27.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   28.0431   -2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0420   -3.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4610   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7523   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4638   -3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7570   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0723   -3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7392   -4.4869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9262   -4.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5853   -5.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1902   -5.6902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9023   -5.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8923   -3.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2815   -2.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.3065   -4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1213   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2987   -3.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4796   -4.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.8954   -5.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5336   -3.7336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1204   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6622   -5.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4145   -4.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3348   -3.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  6  9  1  0
  8  7  1  0
  7  5  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  7 13  1  0
  7 14  1  1
 13 15  1  0
 13 17  1  0
 15 21  1  0
 20 16  1  0
 16 17  1  0
 13 18  1  1
 15 19  1  1
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
M  END
> <activity_id>
19013061

> <molregno>
2346303

> <standard_relation>
=

> <pubmed_id>
32292562

> <chembl_id>
CHEMBL4439294

> <full_mwt>
292.34

> <full_molformula>
C17H16N4O

> <canonical_smiles>
O[C@@H]1c2ccnn2CC[C@H]1[C@H]1c2ccccc2-c2cncn21

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   14.4040   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6186   -2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5917   -6.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3593   -6.6920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8647   -6.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4075   -5.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233   -5.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9131   -6.8668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6783   -6.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0594   -6.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8752   -6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0941   -4.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2218   -5.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4506   -3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4755   -2.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7078   -2.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041   -3.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6607   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1519   -2.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0342   -1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5919   -1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8605   -2.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8624   -1.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8123   -0.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2179   -3.1641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  2  0
  3  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  9  1  0
 10 15  1  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 28  1  1  0
 29  2  1  0
  1 30  1  0
  2 30  1  0
 21 26  1  0
  1 31  1  0
  2 32  1  0
M  END
> <activity_id>
18904131

> <molregno>
2346765

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4439756

> <full_mwt>
465.51

> <full_molformula>
C20H22F3N7OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)CC(F)C1

> <curated_values>
1.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   14.4040   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6186   -2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5917   -6.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3593   -6.6920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8647   -6.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4075   -5.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233   -5.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9131   -6.8668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6783   -6.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0594   -6.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8752   -6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3109   -6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9249   -5.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1103   -5.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6238   -7.4934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7265   -4.6666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9798   -5.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0941   -4.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2218   -5.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4506   -3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4755   -2.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7078   -2.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041   -3.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6607   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4832   -1.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1519   -2.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0342   -1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5919   -1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8605   -2.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8624   -1.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8123   -0.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2179   -3.1641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  2  0
  3  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  9  1  0
 10 15  1  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 28  1  1  0
 29  2  1  0
  1 30  1  0
  2 30  1  0
 21 26  1  0
  1 31  1  0
  2 32  1  0
M  END
> <activity_id>
18904131

> <molregno>
2346765

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4439756

> <full_mwt>
465.51

> <full_molformula>
C20H22F3N7OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)CC(F)C1

> <curated_values>
1.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   16.4910   -7.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4898   -8.6819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1979   -9.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1961   -7.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9047   -7.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9081   -8.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6205   -9.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3340   -8.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3307   -7.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6137   -7.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0429   -9.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6092   -6.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0371   -7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7461   -7.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0346   -6.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4525   -7.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1615   -7.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
M  END
> <activity_id>
19443573

> <molregno>
2348828

> <standard_relation>
=

> <pubmed_id>
27499454

> <chembl_id>
CHEMBL4441819

> <full_mwt>
233.23

> <full_molformula>
C11H11N3O3

> <canonical_smiles>
CCNC(=O)c1c(O)c2ccncc2[nH]c1=O

> <curated_values>
15.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   16.4910   -7.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4898   -8.6819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1979   -9.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1961   -7.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9047   -7.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9081   -8.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6205   -9.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3340   -8.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3307   -7.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6137   -7.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0429   -9.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6092   -6.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0371   -7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7461   -7.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0346   -6.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4525   -7.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1615   -7.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
M  END
> <activity_id>
19443573

> <molregno>
2348828

> <standard_relation>
=

> <pubmed_id>
27499454

> <chembl_id>
CHEMBL4441819

> <full_mwt>
233.23

> <full_molformula>
C11H11N3O3

> <canonical_smiles>
CCNC(=O)c1c(O)c2ccncc2[nH]c1=O

> <curated_values>
15.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   17.5246  -28.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5235  -29.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2315  -29.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9412  -29.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9383  -28.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2297  -28.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6445  -28.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3537  -28.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3542  -29.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0594  -29.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7680  -29.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7669  -28.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0572  -28.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4732  -29.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4718  -30.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1787  -30.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8874  -30.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8848  -29.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1773  -29.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1751  -28.4175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6414  -27.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8175  -28.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8193  -27.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1155  -26.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4055  -27.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4038  -28.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1120  -28.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  8 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
  7 21  2  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
M  END
> <activity_id>
19142598

> <molregno>
2349723

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4442714

> <full_mwt>
368.46

> <full_molformula>
C21H25FN4O

> <canonical_smiles>
O=C(c1cccc(N2CCNCC2)n1)N1CCC(c2ccccc2F)CC1

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   14.2004   -4.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1992   -5.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9073   -6.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9055   -4.3704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6141   -4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6149   -5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3234   -6.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0317   -5.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0269   -4.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3178   -4.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4931   -6.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7854   -5.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0779   -6.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0768   -6.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7891   -7.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938   -6.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4926   -4.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4924   -3.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7850   -4.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7846   -3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3741   -2.3278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -3.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0845   -3.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0827   -1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7899   -2.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9100   -6.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6164   -7.2251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0832   -1.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4985   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2077   -1.5128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2038   -7.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6196   -8.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3251   -6.8190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 11  1  0
  1 17  1  0
 17 18  1  6
 17 19  1  0
 18 20  1  0
 20 25  2  0
 24 21  2  0
 21 22  1  0
 22 23  2  0
 23 20  1  0
 24 25  1  0
 27 26  1  0
  3 26  1  0
 24 28  1  0
 29 30  3  0
 25 29  1  0
 26 31  2  0
 27 32  1  0
  7 33  1  0
M  END
> <activity_id>
19429957

> <molregno>
2350852

> <standard_relation>
=

> <pubmed_id>
27411843

> <chembl_id>
CHEMBL4443843

> <full_mwt>
442.46

> <full_molformula>
C23H19FN8O

> <canonical_smiles>
CNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2cccc(F)c12

> <curated_values>
8.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.9170  -22.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266  -21.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6238  -20.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2089  -21.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101  -20.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7470  -23.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4546  -23.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1626  -22.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1587  -22.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4506  -21.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6225  -25.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691  -26.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129  -26.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136  -26.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705  -25.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
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 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 24  1  0
M  END
> <activity_id>
19032119

> <molregno>
2350964

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4443955

> <full_mwt>
384.49

> <full_molformula>
C23H24N6

> <canonical_smiles>
c1ccc(CNc2ccc3[nH]nc(-c4ccc(N5CCNCC5)nc4)c3c2)cc1

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.9170  -22.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266  -21.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6238  -20.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152  -20.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089  -21.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101  -20.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4320  -22.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1626  -22.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9705  -25.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 24  1  0
M  END
> <activity_id>
19032119

> <molregno>
2350964

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4443955

> <full_mwt>
384.49

> <full_molformula>
C23H24N6

> <canonical_smiles>
c1ccc(CNc2ccc3[nH]nc(-c4ccc(N5CCNCC5)nc4)c3c2)cc1

> <curated_values>
13.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.6376  -11.8905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8204  -11.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2290  -12.5983    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3965  -11.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4184  -11.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296  -12.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8016  -11.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0858  -10.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6907  -11.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920  -10.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833   -9.8992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3283  -10.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9129  -10.3176    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  2  1  0
  2  7  1  0
  7  8  1  0
  9  4  1  0
  9 13  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18  9  1  0
  9 20  1  6
 12 21  1  0
 17 22  1  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <activity_id>
18847510

> <molregno>
2350977

> <standard_relation>
=

> <pubmed_id>
31021626

> <chembl_id>
CHEMBL4443968

> <full_mwt>
497.52

> <full_molformula>
C22H23F4N5O2S

> <canonical_smiles>
C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCC(F)(F)CC2

> <curated_values>
7.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 41 46  0  0  0  0  0  0  0  0999 V2000
   11.2880  -25.7787    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708  -25.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8794  -26.4864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309  -23.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9704  -23.1538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429  -23.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6526  -23.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498  -22.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3998  -21.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1438  -20.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998  -24.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2651  -24.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
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  6  5  1  0
 12  8  1  0
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 14  7  1  0
  7 15  1  0
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 16 17  1  0
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 19 20  1  0
  9 16  1  0
 10 21  1  0
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 22 23  1  0
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 29 30  2  0
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 34 35  1  0
 35  5  1  0
  5 36  1  0
 35 37  1  1
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 38 39  1  0
 39 40  1  0
 40  2  1  0
  2 41  1  0
 41 39  1  0
M  END
> <activity_id>
19009025

> <molregno>
2352107

> <standard_relation>
=

> <pubmed_id>
32184965

> <chembl_id>
CHEMBL4445098

> <full_mwt>
571.6

> <full_molformula>
C28H32F3N7O3

> <canonical_smiles>
CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(C4CC(F)(F)C4)CC3)cc2C1=O

> <curated_values>
11.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 42 43  0  0  0  0  0  0  0  0999 V2000
   36.4473  -11.7857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   34.7173  -16.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7171  -17.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4285  -18.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1445  -17.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1446  -16.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4287  -16.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4277  -14.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4266  -15.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1414  -15.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1396  -13.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8551  -14.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8559  -15.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5712  -15.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2864  -15.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1433  -16.3758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8589  -16.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5657  -13.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2786  -14.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2712  -12.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5587  -13.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9842  -13.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9812  -13.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6880  -14.2978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3981  -13.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3971  -13.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6898  -12.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6891  -11.8363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9742  -11.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2600  -11.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5451  -11.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5499  -10.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8391  -10.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1224  -10.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1211  -11.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8365  -11.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5725  -16.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2880  -16.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0016  -16.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8304  -15.7929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.5250  -12.2277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.0830  -16.8241    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
 10 13  2  0
 12 11  2  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 19  1  0
 18 12  1  0
 10 16  1  0
 16 17  1  0
 18 19  2  0
 18 21  1  0
 19 23  1  0
 22 20  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 17 37  1  0
 37 38  1  0
 38 39  1  0
 39  2  1  0
M  END
> <activity_id>
18947685

> <molregno>
2352594

> <standard_relation>
=

> <pubmed_id>
30408747

> <chembl_id>
CHEMBL4445585

> <full_mwt>
660.52

> <full_molformula>
C30H42Cl4N6O2

> <canonical_smiles>
Cl.Cl.Cl.Cl.c1cc(NCCCCN2CCOCC2)c2ccc3c(ccc4c(NCCN5CCOCC5)ccnc43)c2n1

> <curated_values>
39.29

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$

     RDKit          2D

 42 43  0  0  0  0  0  0  0  0999 V2000
   36.4473  -11.7857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   34.7173  -16.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7171  -17.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4285  -18.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1445  -17.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1446  -16.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4287  -16.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4277  -14.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4266  -15.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1414  -15.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1396  -13.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8551  -14.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8559  -15.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5712  -15.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2864  -15.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1433  -16.3758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8589  -16.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5657  -13.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2786  -14.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2712  -12.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5587  -13.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9842  -13.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.6880  -14.2978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3981  -13.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3971  -13.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6898  -12.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6891  -11.8363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9742  -11.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2600  -11.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5451  -11.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5499  -10.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8391  -10.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1224  -10.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1211  -11.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8365  -11.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5725  -16.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2880  -16.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0016  -16.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8304  -15.7929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.5250  -12.2277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.0830  -16.8241    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
 10 13  2  0
 12 11  2  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 19  1  0
 18 12  1  0
 10 16  1  0
 16 17  1  0
 18 19  2  0
 18 21  1  0
 19 23  1  0
 22 20  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 17 37  1  0
 37 38  1  0
 38 39  1  0
 39  2  1  0
M  END
> <activity_id>
18947685

> <molregno>
2352594

> <standard_relation>
=

> <pubmed_id>
30408747

> <chembl_id>
CHEMBL4445585

> <full_mwt>
660.52

> <full_molformula>
C30H42Cl4N6O2

> <canonical_smiles>
Cl.Cl.Cl.Cl.c1cc(NCCCCN2CCOCC2)c2ccc3c(ccc4c(NCCN5CCOCC5)ccnc43)c2n1

> <curated_values>
39.29

> <curated_units>
Ucm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   10.8922  -21.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7173  -21.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5824  -23.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5813  -24.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2961  -24.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0126  -24.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0098  -23.4851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2944  -23.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7278  -24.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2918  -22.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0053  -21.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0049  -21.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2909  -20.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758  -21.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5747  -21.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2916  -19.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0064  -19.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5774  -19.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4416  -24.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1534  -24.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8668  -24.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8659  -23.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1458  -23.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353  -23.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5792  -23.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2949  -23.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5768  -22.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0082  -23.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7239  -23.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650  -18.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7519  -19.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678  -23.0763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5818  -24.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173  -20.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8588  -20.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 28 29  1  0
 30 18  1  0
 31 30  1  0
 18 31  1  0
 14  1  1  0
 12  2  1  0
  3 32  1  0
 21 33  1  0
 12 34  1  6
 14 35  1  1
M  END
> <activity_id>
19292281

> <molregno>
2352901

> <standard_relation>
=

> <pubmed_id>
30113844

> <chembl_id>
CHEMBL4445892

> <full_mwt>
453.52

> <full_molformula>
C23H28FN7O2

> <canonical_smiles>
CCNC(=O)c1ncc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cc1C

> <curated_values>
5.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   10.8922  -21.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7173  -21.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5824  -23.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5813  -24.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2961  -24.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0126  -24.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0098  -23.4851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2944  -23.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7278  -24.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2918  -22.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0053  -21.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0049  -21.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2909  -20.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758  -21.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5747  -21.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2916  -19.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0064  -19.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5774  -19.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4416  -24.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1534  -24.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8668  -24.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8659  -23.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1458  -23.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5792  -23.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2949  -23.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5768  -22.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0082  -23.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7239  -23.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650  -18.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7519  -19.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678  -23.0763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5818  -24.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173  -20.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8588  -20.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 28 29  1  0
 30 18  1  0
 31 30  1  0
 18 31  1  0
 14  1  1  0
 12  2  1  0
  3 32  1  0
 21 33  1  0
 12 34  1  6
 14 35  1  1
M  END
> <activity_id>
19292281

> <molregno>
2352901

> <standard_relation>
=

> <pubmed_id>
30113844

> <chembl_id>
CHEMBL4445892

> <full_mwt>
453.52

> <full_molformula>
C23H28FN7O2

> <canonical_smiles>
CCNC(=O)c1ncc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cc1C

> <curated_values>
5.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$
 
     RDKit          2D

 81 81  0  0  0  0  0  0  0  0999 V2000
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   12.6760  -18.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37  4  1  0
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 39 40  1  0
 39 41  1  0
  1 42  1  0
  1 43  2  0
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 46 48  1  0
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 50 51  1  0
 50 52  1  0
 51 53  1  6
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 53 55  1  0
 55 56  1  0
 55 59  1  0
 54 57  1  0
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 64 65  1  0
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  8 72  2  0
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 74 76  1  0
  4 77  1  0
 25 78  1  0
 78 29  1  0
 27 79  1  0
 27 80  1  0
 18 81  1  0
M  END
> <activity_id>
18940815

> <molregno>
2354032

> <standard_relation>
=

> <pubmed_id>
30395703

> <chembl_id>
CHEMBL4447023

> <full_mwt>
1146.57

> <full_molformula>
C59H107N11O11

> <canonical_smiles>
CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O

> <curated_values>
1.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   17.8365  -21.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8353  -22.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2543  -21.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5416  -20.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2572  -22.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5326  -23.4144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196  -23.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  6  9  1  0
  8  7  1  0
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 12  8  1  0
  7 13  1  0
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 15 19  1  1
 20 21  2  0
 21 22  1  0
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 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <activity_id>
19013058

> <molregno>
2354194

> <standard_relation>
=

> <pubmed_id>
32292562

> <chembl_id>
CHEMBL4447185

> <full_mwt>
303.37

> <full_molformula>
C19H17N3O

> <canonical_smiles>
O[C@@H]1c2cnccc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  1 19  1  0
  8 20  1  6
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 29  1  0
 31 33  1  0
 33 34  1  0
M  END
> <activity_id>
19196365

> <molregno>
2354349

> <standard_relation>
=

> <pubmed_id>
31311734

> <chembl_id>
CHEMBL4447340

> <full_mwt>
461.53

> <full_molformula>
C28H28FNO4

> <canonical_smiles>
CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21

> <curated_values>
4.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   18.5349   -4.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7892   -5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6105   -5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8649   -4.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2905   -5.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1656   -5.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2829   -6.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -6.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9  2  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  4 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  6 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 29  1  0
M  END
> <activity_id>
19242637

> <molregno>
2354694

> <standard_relation>
=

> <pubmed_id>
31444087

> <chembl_id>
CHEMBL4447685

> <full_mwt>
445.48

> <full_molformula>
C23H23N7O3

> <canonical_smiles>
CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)n(-c2ccccc2)n1

> <curated_values>
0.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 85 85  0  0  0  0  0  0  0  0999 V2000
   41.2556  -19.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9296  -18.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6108  -19.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.0771  -14.9654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.3985  -14.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0
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 35 36  1  0
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 80 82  1  0
  4 83  1  0
 27 84  1  6
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 85 35  1  0
M  END
> <activity_id>
18940817

> <molregno>
2355174

> <standard_relation>
=

> <pubmed_id>
30395703

> <chembl_id>
CHEMBL4448165

> <full_mwt>
1202.63

> <full_molformula>
C62H111N11O12

> <canonical_smiles>
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C

> <curated_values>
1.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   20.8545  -21.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6795  -21.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5413  -22.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2570  -23.3397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5389  -22.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9703  -22.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6860  -23.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1273  -18.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7142  -19.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8301  -22.9338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6795  -20.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8211  -20.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 28 29  1  0
 30 18  1  0
 31 30  1  0
 18 31  1  0
  1 14  1  0
  2 12  1  0
  3 32  1  0
 12 33  1  6
 14 34  1  1
M  END
> <activity_id>
19292282

> <molregno>
2355805

> <standard_relation>
=

> <pubmed_id>
30113844

> <chembl_id>
CHEMBL4448796

> <full_mwt>
439.5

> <full_molformula>
C22H26FN7O2

> <canonical_smiles>
CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)nc1

> <curated_values>
5.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   20.8545  -21.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6795  -21.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5447  -23.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5436  -24.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2583  -24.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9748  -24.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9720  -23.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2566  -22.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6900  -24.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2541  -22.1084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9676  -21.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9671  -20.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2532  -20.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5382  -20.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5370  -21.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2539  -19.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9687  -19.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5397  -19.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4038  -24.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1155  -24.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8289  -24.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8281  -23.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1079  -22.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3975  -23.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5413  -22.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2570  -23.3397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5389  -22.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9703  -22.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6860  -23.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1273  -18.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7142  -19.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8301  -22.9338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6795  -20.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8211  -20.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 28 29  1  0
 30 18  1  0
 31 30  1  0
 18 31  1  0
  1 14  1  0
  2 12  1  0
  3 32  1  0
 12 33  1  6
 14 34  1  1
M  END
> <activity_id>
19292282

> <molregno>
2355805

> <standard_relation>
=

> <pubmed_id>
30113844

> <chembl_id>
CHEMBL4448796

> <full_mwt>
439.5

> <full_molformula>
C22H26FN7O2

> <canonical_smiles>
CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)nc1

> <curated_values>
5.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   24.6230  -23.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2186  -22.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8096  -23.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1008  -23.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8061  -23.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8061  -22.6956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1008  -22.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1013  -21.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8106  -21.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8110  -20.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1027  -19.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3927  -20.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3958  -21.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3956  -23.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3981  -22.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6943  -22.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9876  -22.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6933  -23.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9892  -23.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3884  -24.0606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7212  -24.8006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5277  -24.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1016  -19.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8088  -18.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8077  -17.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5149  -17.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0994  -17.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5132  -23.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5150  -22.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9282  -22.2945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6892  -21.4713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5179  -21.4679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 15  7  1  0
 14  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7  8  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 19  1  0
 18 14  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 11 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  5 28  1  6
  6 29  1  0
 29  2  1  0
  2 30  1  0
 13 31  1  0
  9 32  1  0
M  END
> <activity_id>
19110465

> <molregno>
2355861

> <standard_relation>
=

> <pubmed_id>
30640465

> <chembl_id>
CHEMBL4448852

> <full_mwt>
443.47

> <full_molformula>
C24H24F3N3O2

> <canonical_smiles>
C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   14.7267  -22.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4942  -22.9492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9997  -22.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5425  -21.6265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7583  -21.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8133  -22.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1944  -23.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0102  -23.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4459  -22.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0599  -21.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2453  -21.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7588  -23.7506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8615  -20.9238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1147  -21.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2291  -20.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3568  -21.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5856  -20.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6105  -19.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8428  -18.9376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3391  -19.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7956  -20.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6182  -18.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2869  -18.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1692  -17.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7268  -17.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9955  -19.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407  -17.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7577  -18.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9974  -18.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9498  -16.7028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3  6  1  0
  7 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 19 22  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 29  1  0
 18 23  1  0
 27 30  1  1
M  END
> <activity_id>
18904121

> <molregno>
2356089

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4449080

> <full_mwt>
432.5

> <full_molformula>
C20H22F2N6OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2csc(-c3c(F)cccc3F)n2)c1N1CCC[C@H](N)CC1

> <curated_values>
1.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   14.7267  -22.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4942  -22.9492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9997  -22.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5425  -21.6265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7583  -21.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8133  -22.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1944  -23.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0102  -23.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4459  -22.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0599  -21.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2453  -21.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7588  -23.7506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8615  -20.9238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1147  -21.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2291  -20.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3568  -21.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5856  -20.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6105  -19.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8428  -18.9376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3391  -19.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7956  -20.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6182  -18.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2869  -18.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1692  -17.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7268  -17.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9955  -19.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407  -17.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7577  -18.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9974  -18.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9498  -16.7028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3  6  1  0
  7 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 19 22  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 29  1  0
 18 23  1  0
 27 30  1  1
M  END
> <activity_id>
18904121

> <molregno>
2356089

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4449080

> <full_mwt>
432.5

> <full_molformula>
C20H22F2N6OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2csc(-c3c(F)cccc3F)n2)c1N1CCC[C@H](N)CC1

> <curated_values>
1.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   33.6866   -2.7249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.6866   -3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3975   -3.9646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1090   -3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1126   -2.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3975   -2.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8278   -2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5442   -2.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5407   -3.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8209   -3.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2639   -2.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1052   -1.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.1011   -4.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3808   -4.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3724   -5.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0829   -6.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8032   -5.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8081   -4.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5282   -4.3819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.6575   -6.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9358   -6.4185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9697   -3.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  8 11  1  6
  5 12  1  1
  4 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 15 20  1  0
 20 21  3  0
  2 22  1  0
M  END
> <activity_id>
19142602

> <molregno>
2357348

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4450339

> <full_mwt>
305.38

> <full_molformula>
C15H16FN3OS

> <canonical_smiles>
C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc(C#N)ccc2F)CO1

> <curated_values>
29.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   25.7580  -18.0690    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1802  -18.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9731  -18.8604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9098  -23.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6773  -23.5146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1828  -22.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7256  -22.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9414  -22.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2311  -23.6894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9964  -22.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3775  -23.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1933  -23.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6290  -22.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2430  -22.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4283  -22.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9419  -24.3160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.0446  -21.4892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2978  -21.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4122  -21.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5399  -22.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7687  -20.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7936  -19.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0259  -19.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5222  -20.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9787  -20.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8013  -18.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4700  -19.3217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3522  -18.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9099  -17.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1785  -19.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7237  -17.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9408  -19.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329  -17.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  4  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 10  1  0
 11 16  1  0
 15 17  1  0
  8 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 29 31  1  0
 30 32  1  0
 31  2  1  0
 32  2  1  0
 22 27  1  0
 31 33  1  1
M  END
> <activity_id>
18904124

> <molregno>
2357365

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4450356

> <full_mwt>
483.5

> <full_molformula>
C20H21F4N7OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)C(F)(F)CC1

> <curated_values>
0.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   25.7580  -18.0690    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1802  -18.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9731  -18.8604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9098  -23.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6773  -23.5146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1828  -22.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7256  -22.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9414  -22.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2311  -23.6894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9964  -22.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3775  -23.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1933  -23.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6290  -22.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2430  -22.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4283  -22.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9419  -24.3160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.0446  -21.4892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2978  -21.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4122  -21.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5399  -22.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7687  -20.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7936  -19.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0259  -19.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5222  -20.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9787  -20.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8013  -18.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4700  -19.3217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3522  -18.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9099  -17.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1785  -19.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7237  -17.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9408  -19.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329  -17.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  4  9  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 10  1  0
 11 16  1  0
 15 17  1  0
  8 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 29 31  1  0
 30 32  1  0
 31  2  1  0
 32  2  1  0
 22 27  1  0
 31 33  1  1
M  END
> <activity_id>
18904124

> <molregno>
2357365

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4450356

> <full_mwt>
483.5

> <full_molformula>
C20H21F4N7OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)C(F)(F)CC1

> <curated_values>
0.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.6510  -24.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554  -25.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612  -24.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3567  -24.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1872  -23.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7786  -22.5099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3696  -23.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377  -22.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365  -23.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6487  -23.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625  -23.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3597  -22.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469  -22.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0699  -22.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4895  -22.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013  -22.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9084  -21.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1901  -20.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4832  -21.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023  -23.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1842  -20.0516    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.9407  -24.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7737  -22.1898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4336  -23.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14  6  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 19 22  1  0
 10  1  1  0
  1 23  1  0
 23 24  3  0
 13 25  1  0
  8 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
M  END
> <activity_id>
19315969

> <molregno>
2357693

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4450684

> <full_mwt>
505.35

> <full_molformula>
C19H17BrN6O4S

> <canonical_smiles>
N#CC1(c2cc(Nc3nc[nH]n3)c(O)c(NS(=O)(=O)c3cc(Br)ccc3O)c2)CCC1

> <curated_values>
58.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.6510  -24.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554  -25.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612  -24.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3567  -24.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1872  -23.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7786  -22.5099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9377  -22.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365  -23.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0699  -22.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4895  -22.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013  -22.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9111  -22.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084  -21.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1901  -20.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4832  -21.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023  -23.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1842  -20.0516    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.9407  -24.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300  -25.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445  -21.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304  -22.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222  -22.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737  -22.1898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263  -22.7965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342  -23.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336  -23.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14  6  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 19 22  1  0
 10  1  1  0
  1 23  1  0
 23 24  3  0
 13 25  1  0
  8 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
M  END
> <activity_id>
19315969

> <molregno>
2357693

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4450684

> <full_mwt>
505.35

> <full_molformula>
C19H17BrN6O4S

> <canonical_smiles>
N#CC1(c2cc(Nc3nc[nH]n3)c(O)c(NS(=O)(=O)c3cc(Br)ccc3O)c2)CCC1

> <curated_values>
58.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.5781   -3.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -4.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -4.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832   -3.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -3.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -4.9901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099   -3.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   -3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186   -3.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -3.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2363   -3.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9445   -3.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9470   -2.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5300   -2.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153   -4.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6526   -2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3607   -1.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703   -3.3556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6511   -3.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206   -2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6487   -4.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8 19  2  0
 20 21  3  0
 16 20  1  0
  1 22  1  0
 15 23  1  0
 11 24  1  6
 23 25  1  0
M  END
> <activity_id>
19065738

> <molregno>
2358417

> <standard_relation>
=

> <pubmed_id>
31199148

> <chembl_id>
CHEMBL4451408

> <full_mwt>
355.79

> <full_molformula>
C17H14ClN5O2

> <canonical_smiles>
COc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N

> <curated_values>
12.61

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.5781   -3.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -4.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -4.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832   -3.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -3.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969   -4.9901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099   -3.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   -3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186   -3.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -3.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2363   -3.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9445   -3.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9470   -2.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2353   -2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300   -2.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153   -4.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6526   -2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3607   -1.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703   -3.3556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6511   -3.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206   -2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6487   -4.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8 19  2  0
 20 21  3  0
 16 20  1  0
  1 22  1  0
 15 23  1  0
 11 24  1  6
 23 25  1  0
M  END
> <activity_id>
19065738

> <molregno>
2358417

> <standard_relation>
=

> <pubmed_id>
31199148

> <chembl_id>
CHEMBL4451408

> <full_mwt>
355.79

> <full_molformula>
C17H14ClN5O2

> <canonical_smiles>
COc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N

> <curated_values>
12.61

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   24.3162   -3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5993   -3.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5997   -4.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3162   -4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0298   -3.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0300   -4.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8132   -4.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2970   -3.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8127   -3.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8850   -3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8851   -2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1704   -3.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1665   -2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1219   -3.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5347   -4.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5342   -3.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3592   -3.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1215   -2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7719   -3.8538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7714   -2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 16 18  1  1
 17 19  1  0
 17 20  2  0
M  END
> <activity_id>
18952736

> <molregno>
2359300

> <standard_relation>
=

> <pubmed_id>
30538065

> <chembl_id>
CHEMBL4452291

> <full_mwt>
274.37

> <full_molformula>
C15H22N4O

> <canonical_smiles>
C[C@@H](C(N)=O)[C@H](N)c1cn2cc(C(C)(C)C)ccc2n1

> <curated_values>
2.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   24.3162   -3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5993   -3.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5997   -4.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3162   -4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0298   -3.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0300   -4.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8132   -4.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2970   -3.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8127   -3.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8850   -3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8851   -2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1704   -3.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1665   -2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1219   -3.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5347   -4.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5342   -3.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3592   -3.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1215   -2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7719   -3.8538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7714   -2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 16 18  1  1
 17 19  1  0
 17 20  2  0
M  END
> <activity_id>
18952736

> <molregno>
2359300

> <standard_relation>
=

> <pubmed_id>
30538065

> <chembl_id>
CHEMBL4452291

> <full_mwt>
274.37

> <full_molformula>
C15H22N4O

> <canonical_smiles>
C[C@@H](C(N)=O)[C@H](N)c1cn2cc(C(C)(C)C)ccc2n1

> <curated_values>
2.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.1372  -18.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518  -19.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249  -23.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0924  -23.5435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979  -22.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407  -22.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565  -22.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462  -23.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4115  -22.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925  -23.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6084  -23.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3250  -17.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5956  -18.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455  -17.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041  -18.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  2  0
  3  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  9  1  0
 10 15  1  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 28  1  1  0
 29  2  1  0
  1 30  1  0
  2 30  1  0
 21 26  1  0
  1 31  1  1
 30 32  1  1
M  END
> <activity_id>
18904130

> <molregno>
2360899

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4453890

> <full_mwt>
463.51

> <full_molformula>
C20H23F2N7O2S

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@@H](O)CC1

> <curated_values>
0.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.1372  -18.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518  -19.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249  -23.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0924  -23.5435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3565  -22.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462  -23.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8851  -19.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673  -18.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250  -17.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936  -19.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956  -18.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455  -17.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041  -18.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  2  0
  3  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  9  1  0
 10 15  1  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 28  1  1  0
 29  2  1  0
  1 30  1  0
  2 30  1  0
 21 26  1  0
  1 31  1  1
 30 32  1  1
M  END
> <activity_id>
18904130

> <molregno>
2360899

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4453890

> <full_mwt>
463.51

> <full_molformula>
C20H23F2N7O2S

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@@H](O)CC1

> <curated_values>
0.1

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   28.0647  -20.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7700  -20.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0647  -19.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3594  -20.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3549  -19.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5764  -19.4593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0996  -20.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5836  -20.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0658  -18.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4789  -19.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1854  -19.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4813  -18.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3354  -21.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0921  -22.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4753  -20.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4727  -21.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1790  -22.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8883  -21.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8869  -20.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1800  -20.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  4 10  2  0
  3 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  3  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  2 16  1  0
M  END
> <activity_id>
19413046

> <molregno>
2361262

> <standard_relation>
=

> <pubmed_id>
27476424

> <chembl_id>
CHEMBL4454253

> <full_mwt>
278.31

> <full_molformula>
C16H14N4O

> <canonical_smiles>
CC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O

> <curated_values>
17.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   28.0647  -20.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7700  -20.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7700  -19.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0647  -19.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3594  -20.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3549  -19.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5764  -19.4593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0996  -20.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5836  -20.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0658  -18.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4789  -19.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1854  -19.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4813  -18.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3354  -21.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0921  -22.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4753  -20.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4727  -21.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1790  -22.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8883  -21.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8869  -20.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1800  -20.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
  9  5  2  0
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 16 17  2  0
 17 18  1  0
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 20 21  2  0
 21 16  1  0
  2 16  1  0
M  END
> <activity_id>
19413046

> <molregno>
2361262

> <standard_relation>
=

> <pubmed_id>
27476424

> <chembl_id>
CHEMBL4454253

> <full_mwt>
278.31

> <full_molformula>
C16H14N4O

> <canonical_smiles>
CC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O

> <curated_values>
17.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   30.8248  -13.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8248  -13.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5342  -14.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2439  -13.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2394  -13.0503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5342  -12.6376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0160  -12.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5021  -13.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0233  -14.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3234  -13.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7359  -14.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5572  -14.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2702  -14.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.7281  -12.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   34.3176  -11.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7681  -10.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.0651  -10.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  1  0
  5  6  1  0
  1  6  2  0
  7  5  1  0
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  9  8  1  0
  4  9  2  0
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 10 11  1  0
 11 12  1  0
 13 12  1  0
 14 13  1  0
 12 14  1  0
 10 15  2  0
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 17 18  1  0
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 19 20  1  0
 20 21  2  0
 16 21  1  0
 22 19  2  0
 23 22  1  0
 24 23  2  0
 18 24  1  0
M  END
> <activity_id>
19142593

> <molregno>
2362808

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4455799

> <full_mwt>
319.33

> <full_molformula>
C16H13N7O

> <canonical_smiles>
O=C(NC1CC1)c1nc2cccnn2c1-c1ccc2ncnn2c1

> <curated_values>
27.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   18.3813   -3.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3801   -4.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0882   -4.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0864   -2.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5039   -4.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2197   -4.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2209   -3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6349   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3456   -2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6339   -1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9286   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0879   -5.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0496   -3.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  8 11  1  6
 10 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 21  1  0
 23 25  1  0
 25 26  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  9 27  1  0
  3 33  1  0
 29 34  1  0
M  END
> <activity_id>
19196366

> <molregno>
2362962

> <standard_relation>
=

> <pubmed_id>
31311734

> <chembl_id>
CHEMBL4455953

> <full_mwt>
461.53

> <full_molformula>
C28H28FNO4

> <canonical_smiles>
CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2c(O)cccc21

> <curated_values>
2.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.5934  -12.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3033  -11.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5980  -11.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2763  -12.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9846  -12.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9798  -11.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2707  -10.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6938  -12.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3980  -13.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1065  -13.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1053  -12.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3853   -9.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2645   -8.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4662   -8.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6774   -9.3005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1361   -9.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3921  -10.6786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4704   -9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5698  -12.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5665  -11.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7858  -10.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7911  -12.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5307  -10.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3318  -10.5494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 26  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 27  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
 16 21  2  0
 20 18  1  0
 18 19  2  0
 19 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  2  0
 27 28  1  0
 28  2  1  0
  2 29  1  0
 29 26  1  0
 30 31  3  0
 24 30  1  0
M  END
> <activity_id>
19064677

> <molregno>
2363295

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4456286

> <full_mwt>
418.46

> <full_molformula>
C22H22N6O3

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cc(C#N)cnc34)c(N3CCOCC3)cc2O1

> <curated_values>
2.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.5934  -12.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3033  -11.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5980  -11.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2763  -12.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9846  -12.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9798  -11.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2707  -10.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6850  -10.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6938  -12.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6927  -13.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3980  -13.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1065  -13.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1053  -12.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3955  -12.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6801   -9.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3853   -9.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9699   -9.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2645   -8.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4662   -8.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6774   -9.3005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1361   -9.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3921  -10.6786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1889  -10.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7292  -10.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4704   -9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5698  -12.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5665  -11.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7858  -10.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7911  -12.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5307  -10.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3318  -10.5494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 26  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 27  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
 16 21  2  0
 20 18  1  0
 18 19  2  0
 19 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  2  0
 27 28  1  0
 28  2  1  0
  2 29  1  0
 29 26  1  0
 30 31  3  0
 24 30  1  0
M  END
> <activity_id>
19064677

> <molregno>
2363295

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4456286

> <full_mwt>
418.46

> <full_molformula>
C22H22N6O3

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cc(C#N)cnc34)c(N3CCOCC3)cc2O1

> <curated_values>
2.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   26.1708  -20.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5835  -21.3089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.9919  -20.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5415  -22.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1329  -21.7092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.7239  -22.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2919  -21.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2908  -22.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0030  -22.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7168  -22.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7139  -21.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0012  -21.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4242  -21.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8438  -21.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5556  -21.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2654  -21.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2627  -20.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5444  -20.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8375  -20.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5566  -22.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5384  -19.2509    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   28.0028  -23.7755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.8765  -21.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  9 22  1  0
  7  2  1  0
  2 23  1  0
M  END
> <activity_id>
19315970

> <molregno>
2363393

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4456384

> <full_mwt>
440.72

> <full_molformula>
C13H11BrClNO5S2

> <canonical_smiles>
CS(=O)(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1

> <curated_values>
4.79

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   26.1708  -20.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5835  -21.3089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.9919  -20.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5415  -22.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1329  -21.7092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.7239  -22.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2919  -21.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2908  -22.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0030  -22.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7168  -22.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7139  -21.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0012  -21.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4242  -21.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8438  -21.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5556  -21.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2654  -21.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2627  -20.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5444  -20.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8375  -20.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5566  -22.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5384  -19.2509    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   28.0028  -23.7755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.8765  -21.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  9 22  1  0
  7  2  1  0
  2 23  1  0
M  END
> <activity_id>
19315970

> <molregno>
2363393

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4456384

> <full_mwt>
440.72

> <full_molformula>
C13H11BrClNO5S2

> <canonical_smiles>
CS(=O)(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1

> <curated_values>
4.79

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   16.5710   -1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1530   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3660   -1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9302   -2.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5393   -1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3156   -2.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9258   -1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6991   -1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8677   -2.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6450   -2.8079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3037   -2.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9667   -2.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7123   -3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8951   -3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4139   -4.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9321   -4.9064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1919   -4.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0047   -4.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4843   -4.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1472   -5.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6260   -6.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4397   -6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7723   -5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2914   -4.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9202   -6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5879   -7.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7329   -6.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3341   -5.6505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2629   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4842   -2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3721   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5447   -2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 10 14  1  0
 14 15  1  0
 15 16  3  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 20 28  1  0
  9 29  1  0
 30 29  1  0
  6 30  1  0
  5 31  2  0
  2 32  1  0
M  END
> <activity_id>
19142619

> <molregno>
2364322

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4457313

> <full_mwt>
441.46

> <full_molformula>
C22H24FN5O4

> <canonical_smiles>
CC1(OC(=O)N2CCC(n3ncc(COc4ccc(C(N)=O)cc4F)c3C#N)CC2)CC1

> <curated_values>
26.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   30.7275  -25.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7264  -26.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4344  -26.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1420  -26.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1413  -25.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4326  -25.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8450  -25.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5541  -25.7038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5588  -26.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8505  -26.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8406  -24.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5462  -24.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5418  -23.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8740  -22.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1223  -21.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9395  -21.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1970  -22.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7396  -22.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9841  -22.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3403  -21.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.6384  -21.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0183  -26.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3110  -26.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0177  -27.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0197  -25.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0195  -24.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  4  1  0
  5  6  2  0
  6  1  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  7 11  1  0
 11 12  1  0
 13 12  1  1
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 13 17  1  0
 18 17  1  0
 16 18  1  0
 17 19  1  1
 16 20  1  1
 15 21  2  0
  2 22  1  0
 22 23  1  0
 22 24  2  0
  1 25  1  0
 25 26  1  0
M  END
> <activity_id>
19142617

> <molregno>
2364375

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4457366

> <full_mwt>
341.37

> <full_molformula>
C18H19N3O4

> <canonical_smiles>
COc1cc2c(OC[C@H]3NC(=O)[C@@H]4C[C@]34C)nccc2cc1C(N)=O

> <curated_values>
19.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   22.8029  -12.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6201  -12.7366    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.2115  -12.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2169  -13.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0952  -13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8049  -13.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8020  -12.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934  -12.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3872  -13.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3884  -12.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6122  -12.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1312  -13.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6102  -13.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3565  -14.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5581  -14.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6537  -15.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9037  -15.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5132  -13.9714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9286  -13.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9253  -14.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6328  -15.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3408  -14.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3369  -13.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6288  -13.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6014  -16.9169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8007  -17.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5473  -17.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0911  -18.4686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8918  -18.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487  -17.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3283  -12.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 20  4  1  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 27  1  0
 26  2  1  0
  2 33  1  0
M  END
> <activity_id>
19032126

> <molregno>
2364490

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4457481

> <full_mwt>
462.58

> <full_molformula>
C24H26N6O2S

> <canonical_smiles>
CS(=O)(=O)c1ccccc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1

> <curated_values>
12.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   22.8029  -12.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6201  -12.7366    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.2115  -12.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2169  -13.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0952  -13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8049  -13.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8020  -12.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934  -12.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3872  -13.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3884  -12.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6122  -12.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1312  -13.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6102  -13.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5581  -14.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3043  -15.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8505  -16.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6537  -15.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9037  -15.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5132  -13.9714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9286  -13.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9253  -14.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6328  -15.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3408  -14.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3369  -13.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6288  -13.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6014  -16.9169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8007  -17.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5473  -17.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0911  -18.4686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8918  -18.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487  -17.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3283  -12.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 20  4  1  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 27  1  0
 26  2  1  0
  2 33  1  0
M  END
> <activity_id>
19032126

> <molregno>
2364490

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4457481

> <full_mwt>
462.58

> <full_molformula>
C24H26N6O2S

> <canonical_smiles>
CS(=O)(=O)c1ccccc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1

> <curated_values>
12.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   22.8029  -12.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6201  -12.7366    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.2115  -12.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2169  -13.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0952  -13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8049  -13.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8020  -12.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934  -12.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3872  -13.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3884  -12.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1312  -13.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6537  -15.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5132  -13.9714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3369  -13.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5473  -17.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1487  -17.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3283  -12.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 20  4  1  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 27  1  0
 26  2  1  0
  2 33  1  0
M  END
> <activity_id>
19032141

> <molregno>
2364490

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4457481

> <full_mwt>
462.58

> <full_molformula>
C24H26N6O2S

> <canonical_smiles>
CS(=O)(=O)c1ccccc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1

> <curated_values>
0.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   36.9222  -10.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.3349  -11.5397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.7433  -10.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.8139  -12.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8111  -11.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1024  -11.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3962  -12.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3974  -11.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.1402  -12.3701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   37.3459  -13.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6379  -12.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6324  -11.9560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0477  -11.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6104  -16.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   29.5564  -17.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1002  -17.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9009  -17.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1577  -16.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27  2  1  0
  2 28  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 16 29  1  0
M  END
> <activity_id>
19032118

> <molregno>
2364867

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4457858

> <full_mwt>
477.59

> <full_molformula>
C24H27N7O2S

> <canonical_smiles>
CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1

> <curated_values>
1.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   36.9222  -10.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.3349  -11.5397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.7433  -10.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1042  -13.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8139  -12.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8111  -11.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1024  -11.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3962  -12.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3974  -11.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6212  -11.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1402  -12.3701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6192  -13.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.5671  -13.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3134  -14.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8595  -15.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6627  -15.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9127  -14.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5222  -13.1872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2293  -12.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9377  -13.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9343  -14.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6418  -14.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3499  -13.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3459  -13.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6379  -12.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6324  -11.9560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0477  -11.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6104  -16.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8097  -16.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5564  -17.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1002  -17.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9009  -17.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1577  -16.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27  2  1  0
  2 28  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 16 29  1  0
M  END
> <activity_id>
19032118

> <molregno>
2364867

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4457858

> <full_mwt>
477.59

> <full_molformula>
C24H27N7O2S

> <canonical_smiles>
CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1

> <curated_values>
1.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   15.2137   -6.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9813   -6.5764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4867   -5.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0295   -5.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2453   -5.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5351   -6.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3003   -5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6814   -6.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4972   -6.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9329   -6.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5469   -5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7323   -5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2458   -7.3779    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3485   -4.5510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6018   -4.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7161   -4.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8438   -5.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0726   -3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0975   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3298   -2.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261   -3.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2827   -3.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1052   -1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7739   -2.3836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6562   -1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2139   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4825   -2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0277   -1.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2447   -2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4844   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3  7  1  0
  8 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20 23  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 30  1  0
 19 24  1  0
M  END
> <activity_id>
18904119

> <molregno>
2365090

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4458081

> <full_mwt>
433.49

> <full_molformula>
C19H21F2N7OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCNCC1

> <curated_values>
5.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   15.2137   -6.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9813   -6.5764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4867   -5.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0295   -5.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2453   -5.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5351   -6.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3003   -5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6814   -6.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4972   -6.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9329   -6.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5469   -5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7323   -5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2458   -7.3779    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3485   -4.5510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6018   -4.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7161   -4.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8438   -5.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0726   -3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0975   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3298   -2.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261   -3.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2827   -3.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1052   -1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7739   -2.3836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6562   -1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2139   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4825   -2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0277   -1.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2447   -2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4844   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3  7  1  0
  8 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
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 20 23  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 26 28  1  0
 27 29  1  0
 28 30  1  0
 29 30  1  0
 19 24  1  0
M  END
> <activity_id>
18904119

> <molregno>
2365090

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4458081

> <full_mwt>
433.49

> <full_molformula>
C19H21F2N7OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCNCC1

> <curated_values>
5.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   19.4632   -1.2959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8798   -2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2922   -1.2934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4691   -2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2942   -2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0085   -3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6091   -4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2992   -6.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2981   -7.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0129   -8.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7294   -7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7266   -6.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0112   -6.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4445   -8.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0087   -5.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7221   -5.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7217   -4.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0078   -3.9690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2927   -4.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2916   -5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7233   -2.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1539   -6.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1584   -7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9395   -7.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4180   -7.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9323   -6.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2429   -7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5757   -3.9668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4362   -3.9707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  2  5  1  0
  4  2  1  0
  5  6  1  6
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 14 16  1  0
 16 17  1  0
 16 21  1  0
 18 17  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19  6  1  0
  6 22  2  0
 15 24  1  0
  7 20  1  0
 18  8  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 26 28  1  0
 20 29  1  1
 18 30  1  6
M  END
> <activity_id>
19292284

> <molregno>
2365444

> <standard_relation>
=

> <pubmed_id>
30113844

> <chembl_id>
CHEMBL4458435

> <full_mwt>
389.41

> <full_molformula>
C18H21F2N7O

> <canonical_smiles>
Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1

> <curated_values>
18.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   19.4632   -1.2959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8798   -2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2922   -1.2934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4691   -2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2942   -2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0085   -3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6091   -4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2992   -6.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2981   -7.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0129   -8.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7294   -7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7266   -6.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0112   -6.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4445   -8.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0087   -5.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7221   -5.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7217   -4.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0078   -3.9690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2927   -4.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2916   -5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7233   -2.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1539   -6.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1584   -7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9395   -7.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4180   -7.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9323   -6.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2429   -7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5757   -3.9668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4362   -3.9707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  2  5  1  0
  4  2  1  0
  5  6  1  6
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 14 16  1  0
 16 17  1  0
 16 21  1  0
 18 17  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19  6  1  0
  6 22  2  0
 15 24  1  0
  7 20  1  0
 18  8  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 26 28  1  0
 20 29  1  1
 18 30  1  6
M  END
> <activity_id>
19292284

> <molregno>
2365444

> <standard_relation>
=

> <pubmed_id>
30113844

> <chembl_id>
CHEMBL4458435

> <full_mwt>
389.41

> <full_molformula>
C18H21F2N7O

> <canonical_smiles>
Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1

> <curated_values>
18.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$
 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   26.1611  -18.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1599  -19.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8680  -19.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5776  -19.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5748  -18.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8662  -18.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2860  -19.9352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9931  -19.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7014  -19.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9918  -18.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4085  -19.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1530  -19.8516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6988  -19.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2891  -18.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4901  -18.7076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.6202  -17.7892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.4328  -17.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7640  -16.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5774  -16.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9086  -16.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2831  -16.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6105  -15.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4245  -15.4692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7550  -14.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2726  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4559  -14.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1291  -14.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7210  -16.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8638  -17.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5702  -17.0719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.1548  -17.0762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559  -16.6616    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.6020  -13.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 23  1  0
 22 21  2  0
 21 18  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 20 28  2  0
  6 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 25 33  1  0
M  END
> <activity_id>
18859391

> <molregno>
2365922

> <standard_relation>
=

> <pubmed_id>
31610943

> <chembl_id>
CHEMBL4458913

> <full_mwt>
492.51

> <full_molformula>
C20H15F3N6O2S2

> <canonical_smiles>
Cc1ccc2nc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)cc(=O)n2c1

> <curated_values>
0.14

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   14.2334   -4.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2322   -4.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9403   -5.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6500   -4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6471   -4.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9385   -3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5256   -3.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5242   -5.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3533   -3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0625   -4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7687   -3.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4779   -4.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7656   -2.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4787   -4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1839   -5.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8924   -4.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8913   -4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1816   -3.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5976   -5.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5962   -6.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3031   -6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0118   -6.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0092   -5.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3017   -4.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7154   -4.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4246   -5.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 12 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 23 25  1  0
 25 26  1  0
M  END
> <activity_id>
19006000

> <molregno>
2366092

> <standard_relation>
=

> <pubmed_id>
32057241

> <chembl_id>
CHEMBL4459083

> <full_mwt>
352.43

> <full_molformula>
C21H24N2O3

> <canonical_smiles>
NCc1cccc(C2CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)c1

> <curated_values>
0.31

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   14.2334   -4.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2322   -4.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9403   -5.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6500   -4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6471   -4.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9385   -3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5256   -3.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5242   -5.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3533   -3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0625   -4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7687   -3.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4779   -4.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7656   -2.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4787   -4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1839   -5.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8924   -4.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8913   -4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1816   -3.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5976   -5.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5962   -6.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3031   -6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0118   -6.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0092   -5.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3017   -4.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7154   -4.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4246   -5.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  2  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 12 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 23 25  1  0
 25 26  1  0
M  END
> <activity_id>
19006000

> <molregno>
2366092

> <standard_relation>
=

> <pubmed_id>
32057241

> <chembl_id>
CHEMBL4459083

> <full_mwt>
352.43

> <full_molformula>
C21H24N2O3

> <canonical_smiles>
NCc1cccc(C2CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)c1

> <curated_values>
0.31

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   22.4026   -3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6968   -3.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4071   -3.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4380   -3.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4425   -4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2210   -4.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2138   -2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6591   -2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1823   -3.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6663   -4.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3652   -3.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9527   -2.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605   -4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1126   -3.5826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1151   -4.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8210   -4.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8158   -3.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5262   -3.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5256   -4.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2306   -4.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9367   -4.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9334   -3.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2278   -3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6453   -4.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6444   -5.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3522   -6.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0600   -5.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0555   -4.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3472   -4.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  2  7  1  0
  7  4  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  2  3  1  1
  2  1  1  0
  1 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 16 19  1  0
 18 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  CHG  2  11   1  12  -1
M  END
> <activity_id>
19034868

> <molregno>
2367220

> <standard_relation>
=

> <pubmed_id>
31353295

> <chembl_id>
CHEMBL4460211

> <full_mwt>
391.43

> <full_molformula>
C21H21N5O3

> <canonical_smiles>
C[C@]1(CN2CCc3nc(-c4ccccc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1

> <curated_values>
16.82

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.1791   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9959   -2.4054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -1.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7482   -3.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429   -4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -4.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -4.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -3.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -2.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467   -2.1665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -4.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -5.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729   -5.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810   -5.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -4.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899   -5.8408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5827   -4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924   -4.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -3.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601   -4.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7315   -4.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205   -3.7407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684   -3.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1304   -5.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7085   -5.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060   -6.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9240   -6.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3428   -5.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9430   -5.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24  4  2  0
  4 25  1  0
 25 22  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
18862545

> <molregno>
2367728

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL4460719

> <full_mwt>
432.87

> <full_molformula>
C22H17ClN6O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3cccc(N)n3)ccc2Cl)n(-c2ccccc2)n1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.1791   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9959   -2.4054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -1.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7482   -3.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429   -4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -4.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -4.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -3.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -2.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467   -2.1665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -4.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -5.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729   -5.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810   -5.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -4.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899   -5.8408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5827   -4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924   -4.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -3.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601   -4.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7315   -4.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205   -3.7407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684   -3.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1304   -5.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7085   -5.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060   -6.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9240   -6.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3428   -5.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9430   -5.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24  4  2  0
  4 25  1  0
 25 22  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <activity_id>
18862545

> <molregno>
2367728

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL4460719

> <full_mwt>
432.87

> <full_molformula>
C22H17ClN6O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3cccc(N)n3)ccc2Cl)n(-c2ccccc2)n1

> <curated_values>
17.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$
 
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   21.0200   -2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4327   -3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8411   -2.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3110   -3.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0207   -3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0179   -2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3092   -1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6030   -3.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6042   -2.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8280   -2.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3470   -2.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8260   -3.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5724   -4.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7739   -4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5202   -5.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0663   -5.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8695   -5.5138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1195   -4.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7290   -3.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1445   -3.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1411   -4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8486   -4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5567   -4.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5528   -3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8447   -3.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8172   -6.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0165   -6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7632   -7.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3070   -8.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1077   -7.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3645   -7.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 19  1  0
 19  2  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 16 26  1  0
M  END
> <activity_id>
19032123

> <molregno>
2369399

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4462390

> <full_mwt>
412.54

> <full_molformula>
C25H28N6

> <canonical_smiles>
CC(C)(Nc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1)c1ccccc1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   21.0200   -2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4327   -3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8411   -2.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3110   -3.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6042   -2.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1195   -4.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1077   -7.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3645   -7.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 19  1  0
 19  2  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 16 26  1  0
M  END
> <activity_id>
19032123

> <molregno>
2369399

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4462390

> <full_mwt>
412.54

> <full_molformula>
C25H28N6

> <canonical_smiles>
CC(C)(Nc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1)c1ccccc1

> <curated_values>
11.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    9.8765  -22.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818  -23.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601  -24.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3186  -26.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686  -25.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
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 11 12  1  0
 12 13  2  0
 13  9  1  0
  6 14  1  0
 14  4  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20  2  1  0
  2 21  1  0
 17 22  1  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <activity_id>
19032128

> <molregno>
2369928

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4462919

> <full_mwt>
396.45

> <full_molformula>
C20H17FN4O2S

> <canonical_smiles>
CS(=O)(=O)c1ccc(F)cc1CNc1ccc2[nH]nc(-c3cccnc3)c2c1

> <curated_values>
61.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.4679  -22.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2851  -22.8360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8765  -22.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4698  -23.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0
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 13  9  1  0
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 14  4  1  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
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 20  2  1  0
  2 21  1  0
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 13 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <activity_id>
19032128

> <molregno>
2369928

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4462919

> <full_mwt>
396.45

> <full_molformula>
C20H17FN4O2S

> <canonical_smiles>
CS(=O)(=O)c1ccc(F)cc1CNc1ccc2[nH]nc(-c3cccnc3)c2c1

> <curated_values>
61.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    8.3782  -13.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
 30 33  1  0
 26 34  2  0
M  END
> <activity_id>
19142603

> <molregno>
2370559

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4463550

> <full_mwt>
484.04

> <full_molformula>
C26H34ClN5O2

> <canonical_smiles>
N#Cc1ccc(N2N=C(N3CCC(C(=O)N4CCC(O)CC4)CC3)C[C@H]2C2CCCC2)cc1Cl

> <curated_values>
20.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
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   11.3939  -14.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6859  -13.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8555  -17.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072  -16.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109  -16.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000  -18.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027  -17.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27  2  1  0
  2 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <activity_id>
19032116

> <molregno>
2371609

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4464600

> <full_mwt>
492.61

> <full_molformula>
C25H28N6O3S

> <canonical_smiles>
CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(OC4CCNCC4)nc3)c2c1

> <curated_values>
0.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   10.9702  -11.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829  -12.4064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7913  -11.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522  -14.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8619  -13.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590  -12.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504  -12.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442  -13.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454  -12.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2541  -17.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000  -18.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027  -17.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27  2  1  0
  2 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <activity_id>
19032116

> <molregno>
2371609

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4464600

> <full_mwt>
492.61

> <full_molformula>
C25H28N6O3S

> <canonical_smiles>
CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(OC4CCNCC4)nc3)c2c1

> <curated_values>
0.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.7284  -19.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9112  -19.6208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3198  -20.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5092  -19.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2204  -20.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7815  -19.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4828  -18.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6617  -20.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0766  -19.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3588  -17.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9550  -19.2702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0037  -18.0479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  2  1  0
  2  7  1  0
  7  8  1  0
  9  4  1  0
  9 13  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  2  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18  9  1  0
  9 20  1  6
 12 21  1  0
 17 22  1  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <activity_id>
18847511

> <molregno>
2372543

> <standard_relation>
=

> <pubmed_id>
31021626

> <chembl_id>
CHEMBL4465534

> <full_mwt>
511.58

> <full_molformula>
C21H23F2N5O4S2

> <canonical_smiles>
C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCS(=O)(=O)CC2

> <curated_values>
1.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
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   29.8481  -13.9335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.4391  -14.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0072  -13.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0060  -14.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7182  -15.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.4292  -13.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7164  -13.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394  -13.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   31.2537  -11.4752    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   26.2999  -13.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8845  -13.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3138  -16.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1310  -16.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2976  -15.1769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
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 12 17  1  0
 15 18  1  0
  4 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 25 24  1  0
 26 25  1  0
 24 26  1  0
  6 24  1  0
  5 27  1  0
M  END
> <activity_id>
19315966

> <molregno>
2372554

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4465545

> <full_mwt>
459.29

> <full_molformula>
C17H16BrFN2O5S

> <canonical_smiles>
CNC(=O)c1c(O)c(NS(=O)(=O)c2cc(Br)ccc2O)cc(C2CC2)c1F

> <curated_values>
12.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
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   29.4391  -14.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.4292  -13.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7164  -13.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394  -13.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2976  -15.1769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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 19 20  2  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 25 24  1  0
 26 25  1  0
 24 26  1  0
  6 24  1  0
  5 27  1  0
M  END
> <activity_id>
19315966

> <molregno>
2372554

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4465545

> <full_mwt>
459.29

> <full_molformula>
C17H16BrFN2O5S

> <canonical_smiles>
CNC(=O)c1c(O)c(NS(=O)(=O)c2cc(Br)ccc2O)cc(C2CC2)c1F

> <curated_values>
12.9

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 86 86  0  0  0  0  0  0  0  0999 V2000
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 43  4  1  0
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  1 48  1  0
  1 49  2  0
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 50 52  1  1
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 51 55  2  0
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 57 59  1  6
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 61 62  1  0
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 80 82  1  0
  4 83  1  0
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 85 35  1  0
 37 86  1  0
M  END
> <activity_id>
18940818

> <molregno>
2372779

> <standard_relation>
=

> <pubmed_id>
30395703

> <chembl_id>
CHEMBL4465770

> <full_mwt>
1216.66

> <full_molformula>
C63H113N11O12

> <canonical_smiles>
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

> <curated_values>
0.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    8.4897   -7.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2812   -7.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1445   -2.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  3  2  1  0
  4  5  2  0
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  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
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 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 14 17  1  0
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 20 21  2  0
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 22 23  2  0
 23 24  1  0
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 28 29  1  0
 29 30  2  0
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 11 34  1  0
 33 35  1  0
 35  2  1  0
  2 36  1  0
  5 37  1  0
M  END
> <activity_id>
18862524

> <molregno>
2372790

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL4465781

> <full_mwt>
542.4

> <full_molformula>
C26H22Cl2FN5O3

> <canonical_smiles>
CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    6.0408   -4.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4494   -3.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657   -3.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748   -3.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668   -2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454   -2.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399   -3.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670   -6.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423   -7.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840   -6.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201   -3.2796    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6762   -7.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8854   -8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0187   -2.4657    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 22 31  1  0
 31 32  2  0
 31 33  1  0
 11 34  1  0
 33 35  1  0
 35  2  1  0
  2 36  1  0
  5 37  1  0
M  END
> <activity_id>
18862524

> <molregno>
2372790

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL4465781

> <full_mwt>
542.4

> <full_molformula>
C26H22Cl2FN5O3

> <canonical_smiles>
CC(C)(O)CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
12.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    1.8490   -4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -4.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -4.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319   -5.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354   -4.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263   -3.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495   -5.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483   -6.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536   -6.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3621   -6.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -5.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357   -2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409   -2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5201   -1.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218   -1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9330   -2.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6477   -3.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9849   -3.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -2.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221   -4.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467   -5.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7859   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 26  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 27  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
 16 21  2  0
 20 18  1  0
 18 19  2  0
 19 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  2  0
 27 28  1  0
 28  2  1  0
  2 29  1  0
 29 26  1  0
 24 30  1  0
M  END
> <activity_id>
19064675

> <molregno>
2373101

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4466092

> <full_mwt>
409.45

> <full_molformula>
C21H23N5O4

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cc(O)cnc34)c(N3CCOCC3)cc2O1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    1.8490   -4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -4.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -4.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319   -5.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354   -4.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263   -3.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406   -3.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495   -5.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483   -6.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536   -6.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3621   -6.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -5.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511   -4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357   -2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409   -2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201   -1.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218   -1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9330   -2.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918   -2.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477   -3.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445   -3.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9849   -3.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -2.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221   -4.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467   -5.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7859   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 26  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 27  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
 16 21  2  0
 20 18  1  0
 18 19  2  0
 19 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  2  0
 27 28  1  0
 28  2  1  0
  2 29  1  0
 29 26  1  0
 24 30  1  0
M  END
> <activity_id>
19064675

> <molregno>
2373101

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4466092

> <full_mwt>
409.45

> <full_molformula>
C21H23N5O4

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cc(O)cnc34)c(N3CCOCC3)cc2O1

> <curated_values>
14.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.2661   -4.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9760   -4.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2708   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9490   -5.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6573   -4.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6526   -3.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9435   -3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3578   -3.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3666   -5.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3528   -2.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0580   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6426   -2.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9372   -1.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1390   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3501   -2.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8089   -2.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0648   -3.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8616   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4020   -2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1432   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2425   -4.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392   -3.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4585   -3.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4638   -5.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3655   -5.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0707   -6.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7792   -5.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7780   -5.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0683   -4.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2754   -3.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  1
 21  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 22  1  0
  6  8  1  0
  5  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 11 16  2  0
 15 13  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  2  0
 22 23  1  0
 23  2  1  0
  2 24  1  0
 24 21  1  0
  9 25  1  0
  9 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
M  END
> <activity_id>
19064683

> <molregno>
2373526

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4466517

> <full_mwt>
409.45

> <full_molformula>
C21H23N5O4

> <canonical_smiles>
C[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1

> <curated_values>
15.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.2661   -4.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9760   -4.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2708   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9490   -5.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6573   -4.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6526   -3.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9435   -3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3578   -3.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3666   -5.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3528   -2.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0580   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6426   -2.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9372   -1.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1390   -1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3501   -2.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8089   -2.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0648   -3.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8616   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4020   -2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1432   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2425   -4.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392   -3.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4585   -3.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4638   -5.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3655   -5.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0707   -6.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7792   -5.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7780   -5.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0683   -4.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2754   -3.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21  4  1  0
  4  5  2  0
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  7 22  1  0
  6  8  1  0
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 10 11  1  0
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 11 16  2  0
 15 13  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  2  0
 22 23  1  0
 23  2  1  0
  2 24  1  0
 24 21  1  0
  9 25  1  0
  9 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  3 30  1  0
M  END
> <activity_id>
19064683

> <molregno>
2373526

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4466517

> <full_mwt>
409.45

> <full_molformula>
C21H23N5O4

> <canonical_smiles>
C[C@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1

> <curated_values>
15.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   15.6986  -24.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6974  -25.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4055  -25.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8894  -24.0896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1542  -26.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3338  -26.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7371  -26.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1120  -27.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2948  -27.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  1  0
 26 32  1  0
 32 33  1  0
M  END
> <activity_id>
18859331

> <molregno>
2373959

> <standard_relation>
=

> <pubmed_id>
31610943

> <chembl_id>
CHEMBL4466950

> <full_mwt>
444.54

> <full_molformula>
C26H28N4O3

> <canonical_smiles>
CCn1c(CCc2ccc(NC(=O)Nc3cc(OC)ccc3OC)cc2)nc2ccccc21

> <curated_values>
0.43

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   13.7313  -28.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5237  -28.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3134  -27.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5708  -27.6483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5434  -28.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2530  -28.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2502  -27.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5416  -26.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8353  -28.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8365  -27.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0560  -26.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0541  -28.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9591  -28.4696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9584  -29.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3722  -29.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3728  -28.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6640  -28.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9564  -26.8289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9533  -26.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6594  -25.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2440  -25.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5374  -24.6140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7388  -24.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9487  -25.3202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4020  -25.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6550  -26.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4543  -26.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0002  -26.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7443  -25.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8002  -29.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7536  -27.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3427  -28.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1146  -29.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2974  -29.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11  4  1  0
  4 12  1  0
 12  9  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 13  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 26  2  0
 25 23  1  0
 23 24  2  0
 24 21  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 12 31  2  0
  4 32  1  0
 32 33  1  0
 33  2  1  0
  2 34  1  0
 34 35  1  0
M  END
> <activity_id>
19009017

> <molregno>
2373990

> <standard_relation>
=

> <pubmed_id>
32184965

> <chembl_id>
CHEMBL4466981

> <full_mwt>
478.55

> <full_molformula>
C25H30N6O4

> <canonical_smiles>
COC(C)(C)CCN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O

> <curated_values>
11.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   26.1377  -10.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8476  -10.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1424  -10.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8207  -11.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5289  -10.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5242  -10.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8151   -9.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2294   -9.5934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2382  -11.2342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2371  -12.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9423  -12.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6508  -12.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6496  -11.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9399  -10.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2244   -8.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9296   -8.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5142   -8.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8088   -7.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0106   -7.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2217   -8.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6805   -8.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9365   -9.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7332   -9.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2736   -9.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0148   -8.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1142  -10.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1109  -10.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3301   -9.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3355  -11.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3586  -12.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0663  -12.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 26  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 27  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
 16 21  2  0
 20 18  1  0
 18 19  2  0
 19 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  2  0
 27 28  1  0
 28  2  1  0
  2 29  1  0
 29 26  1  0
 12 30  1  0
 30 31  1  0
M  END
> <activity_id>
19064674

> <molregno>
2374179

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4467170

> <full_mwt>
421.5

> <full_molformula>
C23H27N5O3

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(CO)CC3)cc2O1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   26.1377  -10.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8476  -10.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1424  -10.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8207  -11.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5289  -10.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5242  -10.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8151   -9.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2294   -9.5934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2382  -11.2342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2371  -12.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9423  -12.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6508  -12.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6496  -11.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9399  -10.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2244   -8.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9296   -8.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5142   -8.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8088   -7.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0106   -7.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2217   -8.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6805   -8.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9365   -9.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7332   -9.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2736   -9.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0148   -8.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1142  -10.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1109  -10.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3301   -9.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3355  -11.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3586  -12.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0663  -12.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 26  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 27  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
 16 21  2  0
 20 18  1  0
 18 19  2  0
 19 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  2  0
 27 28  1  0
 28  2  1  0
  2 29  1  0
 29 26  1  0
 12 30  1  0
 30 31  1  0
M  END
> <activity_id>
19064674

> <molregno>
2374179

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4467170

> <full_mwt>
421.5

> <full_molformula>
C23H27N5O3

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(CO)CC3)cc2O1

> <curated_values>
16.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   25.0426  -10.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0415  -11.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7495  -11.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7477  -10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4563  -10.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4552  -11.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1614  -11.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8733  -11.4755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8744  -10.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1637  -10.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5813  -10.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2883  -10.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2872   -9.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5819   -9.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5797  -11.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5760  -12.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9913  -11.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2849  -11.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1633   -9.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8710   -9.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4556   -9.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1591  -12.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9916  -12.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2864  -13.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2861  -13.9292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.6995  -13.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6999  -13.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4070  -12.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4041  -13.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9923   -9.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9922  -10.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7031  -10.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4186  -10.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4187   -9.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7033   -9.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 12 31  1  0
 30 13  1  0
 13 14  2  0
 14 11  1  0
  9 11  1  1
 15 16  2  0
 16 24  1  0
 23 17  1  0
 17 18  2  0
 18 15  1  0
  8 15  1  0
 19 20  1  0
 19 21  2  0
 10 19  1  6
  7 22  2  0
 23 24  2  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 30 31  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <activity_id>
19173656

> <molregno>
2375046

> <standard_relation>
=

> <pubmed_id>
30655953

> <chembl_id>
CHEMBL4468037

> <full_mwt>
491.97

> <full_molformula>
C28H26ClNO5

> <canonical_smiles>
CC(C)(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1Cl

> <curated_values>
9.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.1449  -11.8286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175  -12.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272  -12.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243  -11.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1157  -11.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094  -12.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107  -11.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302  -11.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282  -12.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332  -12.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325  -13.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368  -13.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463  -13.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9470  -12.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2382  -12.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5305  -11.0093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2336   -9.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182   -9.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3129   -8.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2292  -10.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285  -11.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5743  -10.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3184   -9.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744  -13.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278  -11.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  6  7  2  0
  7  8  1  0
  8  1  1  0
  1  9  1  0
  9  6  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  3 10  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 18 23  2  0
 22 20  1  0
 20 21  2  0
 21 18  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  9 28  2  0
  1 29  1  0
M  END
> <activity_id>
19009014

> <molregno>
2375799

> <standard_relation>
=

> <pubmed_id>
32184965

> <chembl_id>
CHEMBL4468790

> <full_mwt>
392.42

> <full_molformula>
C20H20N6O3

> <canonical_smiles>
CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O

> <curated_values>
11.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   17.7336  -25.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7294  -24.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0195  -23.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3059  -24.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3132  -25.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0277  -25.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5379  -25.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0497  -24.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5260  -23.9614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2665  -23.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8078  -22.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4615  -23.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0156  -22.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7336  -25.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4389  -26.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1483  -25.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1483  -25.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4389  -24.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8595  -26.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8583  -27.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5719  -25.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2815  -26.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9951  -25.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9951  -25.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2789  -24.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5699  -25.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7766  -24.7683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2571  -25.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7766  -26.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0291  -26.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4782  -27.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8326  -27.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  2  0
  5  6  1  0
  1  6  1  0
  7  5  1  0
  8  7  2  0
  9  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  3 13  2  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 24 23  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 27 24  1  0
 28 27  1  0
 29 28  2  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
M  END
> <activity_id>
19142616

> <molregno>
2376545

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4469536

> <full_mwt>
434.5

> <full_molformula>
C23H26N6O3

> <canonical_smiles>
CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]nc(C(N)=O)c4c3)CC1)C2

> <curated_values>
3.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   39.2334   -1.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0506   -1.7788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.6456   -1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6459   -4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6448   -5.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3529   -5.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0625   -5.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0597   -4.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3511   -3.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3545   -6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6451   -6.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6445   -7.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.3527   -7.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0628   -7.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0599   -6.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3486   -3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.6397   -2.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.7592   -1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7719   -7.9053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   39.3536   -8.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9368   -5.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2294   -5.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6463   -9.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9387   -8.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2319   -9.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2324   -9.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9455  -10.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6494   -9.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3588  -10.3578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.5240   -8.7295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.7658   -3.8196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 10  1  0
  9 16  1  0
 16 17  1  0
 16 18  2  0
 17  2  1  0
  2 19  1  0
 14 20  1  0
 13 21  1  0
  5 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 26 31  1  0
  8 32  1  0
M  END
> <activity_id>
19430925

> <molregno>
2376814

> <standard_relation>
=

> <pubmed_id>
27441383

> <chembl_id>
CHEMBL4469805

> <full_mwt>
486.86

> <full_molformula>
C20H14ClF3N2O5S

> <canonical_smiles>
COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1

> <curated_values>
22.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   14.5898  -17.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8044  -18.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7774  -22.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450  -22.9285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0505  -22.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5932  -21.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8090  -21.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0988  -23.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8640  -22.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2451  -23.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0609  -23.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4967  -22.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1106  -21.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2960  -21.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8095  -23.7299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9123  -20.9031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1655  -21.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2799  -20.5199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4076  -21.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6363  -20.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6612  -19.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8935  -18.9169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899  -19.5605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8464  -20.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6689  -18.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3376  -18.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2199  -17.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7776  -17.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0462  -19.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0481  -18.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9981  -16.6801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8567  -17.9472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  2  0
  3  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  9  1  0
 10 15  1  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 28  1  1  0
 29  2  1  0
  1 30  1  0
  2 30  1  0
 21 26  1  0
  1 31  1  0
 30 32  1  0
M  END
> <activity_id>
18904132

> <molregno>
2376973

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4469964

> <full_mwt>
464.52

> <full_molformula>
C21H23F3N6OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(N)C(F)CC1

> <curated_values>
3.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   14.5898  -17.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8044  -18.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7774  -22.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450  -22.9285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0505  -22.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5932  -21.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8090  -21.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0988  -23.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8640  -22.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2451  -23.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0609  -23.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4967  -22.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1106  -21.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2960  -21.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8095  -23.7299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9123  -20.9031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1655  -21.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2799  -20.5199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4076  -21.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6363  -20.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6612  -19.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8935  -18.9169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899  -19.5605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8464  -20.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6689  -18.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3376  -18.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2199  -17.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7776  -17.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0462  -19.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0481  -18.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9981  -16.6801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8567  -17.9472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  2  0
  3  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  9  1  0
 10 15  1  0
 14 16  1  0
  7 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 22 25  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 28  1  1  0
 29  2  1  0
  1 30  1  0
  2 30  1  0
 21 26  1  0
  1 31  1  0
 30 32  1  0
M  END
> <activity_id>
18904132

> <molregno>
2376973

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4469964

> <full_mwt>
464.52

> <full_molformula>
C21H23F3N6OS

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(N)C(F)CC1

> <curated_values>
3.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   23.1868  -12.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7782  -12.0887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.3692  -12.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9372  -12.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9361  -12.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6483  -13.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3620  -12.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3592  -12.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6465  -11.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6440  -10.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0695  -11.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4890  -11.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2008  -12.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9106  -11.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9080  -10.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1897  -10.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4828  -10.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1837   -9.6303    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   24.2019  -12.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6481  -14.1549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  8 11  1  0
 11  2  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 13 19  1  0
  6 20  1  0
M  END
> <activity_id>
19315960

> <molregno>
2377239

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4470230

> <full_mwt>
378.63

> <full_molformula>
C12H9BrClNO4S

> <canonical_smiles>
O=S(=O)(Nc1cc(Cl)ccc1O)c1cc(Br)ccc1O

> <curated_values>
36.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   23.1868  -12.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7782  -12.0887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.3692  -12.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9372  -12.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9361  -12.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6483  -13.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3620  -12.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3592  -12.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6465  -11.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6440  -10.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0695  -11.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4890  -11.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2008  -12.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9106  -11.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9080  -10.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1897  -10.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4828  -10.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1837   -9.6303    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   24.2019  -12.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6481  -14.1549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  8 11  1  0
 11  2  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 13 19  1  0
  6 20  1  0
M  END
> <activity_id>
19315960

> <molregno>
2377239

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4470230

> <full_mwt>
378.63

> <full_molformula>
C12H9BrClNO4S

> <canonical_smiles>
O=S(=O)(Nc1cc(Cl)ccc1O)c1cc(Br)ccc1O

> <curated_values>
36.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   38.0764   -4.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0752   -4.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7833   -5.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7815   -3.6936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.4901   -4.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4909   -4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1994   -5.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9077   -4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9029   -4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1938   -3.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3691   -5.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6614   -4.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9539   -5.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9528   -6.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6652   -6.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3698   -6.1441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.6170   -5.3199    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.3686   -3.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3684   -2.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6610   -4.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6606   -2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2501   -1.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2529   -2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9605   -2.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9587   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6660   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7860   -6.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4924   -6.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9592   -0.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3745   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0837   -0.8359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0798   -6.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4956   -7.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 11  1  0
  8 17  1  0
  1 18  1  0
 18 19  1  6
 18 20  1  0
 19 21  1  0
 21 26  2  0
 25 22  2  0
 22 23  1  0
 23 24  2  0
 24 21  1  0
 25 26  1  0
 28 27  1  0
  3 27  1  0
 25 29  1  0
 30 31  3  0
 26 30  1  0
 27 32  2  0
 28 33  1  0
M  END
> <activity_id>
19429956

> <molregno>
2377300

> <standard_relation>
=

> <pubmed_id>
27411843

> <chembl_id>
CHEMBL4470291

> <full_mwt>
442.46

> <full_molformula>
C23H19FN8O

> <canonical_smiles>
CNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12

> <curated_values>
14.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   22.5036   -6.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9081   -7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6139   -6.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2094   -6.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440   -5.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6354   -4.3955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.2265   -5.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7945   -4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7933   -5.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5055   -5.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2193   -5.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2165   -4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5037   -3.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5013   -3.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9268   -3.9930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3463   -3.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0581   -4.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7679   -3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7653   -3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0469   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3400   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0410   -1.9372    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   26.0591   -5.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7975   -6.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0904   -7.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 12 15  1  0
 15  6  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 17 23  1  0
 10  1  1  0
  1 24  1  0
 24 25  3  0
M  END
> <activity_id>
19315962

> <molregno>
2377507

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4470498

> <full_mwt>
423.29

> <full_molformula>
C17H15BrN2O4S

> <canonical_smiles>
N#CC1(c2ccc(O)c(NS(=O)(=O)c3cc(Br)ccc3O)c2)CCC1

> <curated_values>
27.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   22.5036   -6.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9081   -7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6139   -6.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2094   -6.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440   -5.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6354   -4.3955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.2265   -5.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7945   -4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7933   -5.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5055   -5.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2193   -5.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2165   -4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5037   -3.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5013   -3.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7653   -3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0469   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3400   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0410   -1.9372    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   26.0591   -5.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7975   -6.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0904   -7.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 12 15  1  0
 15  6  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 17 23  1  0
 10  1  1  0
  1 24  1  0
 24 25  3  0
M  END
> <activity_id>
19315962

> <molregno>
2377507

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4470498

> <full_mwt>
423.29

> <full_molformula>
C17H15BrN2O4S

> <canonical_smiles>
N#CC1(c2ccc(O)c(NS(=O)(=O)c3cc(Br)ccc3O)c2)CCC1

> <curated_values>
27.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2392   -5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347   -5.1673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -5.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -5.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -6.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144   -6.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116   -5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -3.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219   -4.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2361   -2.7048    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7004   -7.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -7.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -7.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -3.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -6.4122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13  2  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  6 22  1  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
  9 25  1  0
  5 26  1  0
M  END
> <activity_id>
19315963

> <molregno>
2378209

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4471200

> <full_mwt>
446.25

> <full_molformula>
C16H13BrFNO6S

> <canonical_smiles>
O=C(O)c1c(O)c(NS(=O)(=O)c2cc(Br)ccc2O)cc(C2CC2)c1F

> <curated_values>
0.61

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2392   -5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347   -5.1673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -5.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -5.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -6.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144   -6.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116   -5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -3.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1219   -4.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414   -4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5352   -3.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6964   -3.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -6.4122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13  2  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  6 22  1  0
 23 22  1  0
 24 23  1  0
 22 24  1  0
  9 25  1  0
  5 26  1  0
M  END
> <activity_id>
19315963

> <molregno>
2378209

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4471200

> <full_mwt>
446.25

> <full_molformula>
C16H13BrFNO6S

> <canonical_smiles>
O=C(O)c1c(O)c(NS(=O)(=O)c2cc(Br)ccc2O)cc(C2CC2)c1F

> <curated_values>
0.61

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   28.0486  -27.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7585  -28.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7574  -27.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8056  -27.4296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7782  -28.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4878  -27.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4850  -27.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7764  -26.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0701  -27.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0714  -27.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2908  -26.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2889  -28.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1939  -28.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1932  -29.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.6070  -29.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   34.1912  -26.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   36.1835  -25.1015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   35.8898  -26.4839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6892  -26.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2350  -26.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9791  -25.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0351  -28.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9884  -27.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5775  -28.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3494  -28.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11  4  1  0
  4 12  1  0
 12  9  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 13  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 26  2  0
 25 23  1  0
 23 24  2  0
 24 21  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 12 31  2  0
  4 32  1  0
 32 33  1  0
 33  2  1  0
  2 34  1  0
M  END
> <activity_id>
19009018

> <molregno>
2379415

> <standard_relation>
=

> <pubmed_id>
32184965

> <chembl_id>
CHEMBL4472406

> <full_mwt>
464.53

> <full_molformula>
C24H28N6O4

> <canonical_smiles>
CC(C)(O)CCN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O

> <curated_values>
4.8

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.6315  -15.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360  -16.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3373  -15.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
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 10  1  1  0
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 27 28  3  0
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 13 30  1  0
M  END
> <activity_id>
19315968

> <molregno>
2379658

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4472649

> <full_mwt>
514.79

> <full_molformula>
C19H17BrClN3O5S

> <canonical_smiles>
CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    5.6250  -12.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 13  8  1  0
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 14  6  1  0
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 23 24  2  0
 23 25  1  0
 25 26  1  0
 10  1  1  0
  1 27  1  0
 27 28  3  0
 17 29  1  0
 13 30  1  0
M  END
> <activity_id>
19315968

> <molregno>
2379658

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4472649

> <full_mwt>
514.79

> <full_molformula>
C19H17BrClN3O5S

> <canonical_smiles>
CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O

> <curated_values>
14.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.3670  -14.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1419  -14.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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 28 30  1  0
 29 30  1  0
 19 24  1  0
 28 31  1  0
M  END
> <activity_id>
18904120

> <molregno>
2379975

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4472966

> <full_mwt>
448.5

> <full_molformula>
C20H22F2N6O2S

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(O)CC1

> <curated_values>
4.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.3670  -14.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1419  -14.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4184  -15.6647    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2401  -11.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6018   -8.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
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  8  9  1  0
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 10 11  1  0
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 12  7  1  0
  3  7  1  0
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 12 14  1  0
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 27 29  1  0
 28 30  1  0
 29 30  1  0
 19 24  1  0
 28 31  1  0
M  END
> <activity_id>
18904120

> <molregno>
2379975

> <standard_relation>
=

> <pubmed_id>
30715878

> <chembl_id>
CHEMBL4472966

> <full_mwt>
448.5

> <full_molformula>
C20H22F2N6O2S

> <canonical_smiles>
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(O)CC1

> <curated_values>
4.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    8.7802   -0.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1915   -1.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448   -1.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8978   -2.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971   -2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9870   -1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  2 11  1  0
 11  8  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  5 12  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 25  2  0
 24 22  1  0
 22 23  2  0
 23 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <activity_id>
19009013

> <molregno>
2380278

> <standard_relation>
=

> <pubmed_id>
32184965

> <chembl_id>
CHEMBL4473269

> <full_mwt>
393.45

> <full_molformula>
C21H23N5O3

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1

> <curated_values>
14.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.1037   -3.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861   -4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958   -3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929   -3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -3.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0793   -3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988   -2.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968   -4.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018   -4.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011   -5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -5.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149   -5.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6156   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9068   -3.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -2.7094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960   -1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9022   -1.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868   -1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802   -0.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1915   -1.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448   -1.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8978   -2.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971   -2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9870   -1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  2 11  1  0
 11  8  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  5 12  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 25  2  0
 24 22  1  0
 22 23  2  0
 23 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <activity_id>
19064673

> <molregno>
2380278

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4473269

> <full_mwt>
393.45

> <full_molformula>
C21H23N5O3

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.1037   -3.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861   -4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958   -3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929   -3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -3.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0793   -3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988   -2.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968   -4.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018   -4.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011   -5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -5.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149   -5.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6156   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9068   -3.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -2.7094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960   -1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9022   -1.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868   -1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802   -0.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1915   -1.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448   -1.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8978   -2.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971   -2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9870   -1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
  2 11  1  0
 11  8  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  5 12  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 25  2  0
 24 22  1  0
 22 23  2  0
 23 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <activity_id>
19064673

> <molregno>
2380278

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4473269

> <full_mwt>
393.45

> <full_molformula>
C21H23N5O3

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1

> <curated_values>
14.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 35 40  0  0  0  0  0  0  0  0999 V2000
   17.6276   -5.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3359   -4.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3311   -4.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6220   -3.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0363   -3.6213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0452   -5.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0440   -6.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7493   -6.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4578   -6.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4566   -5.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7468   -4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1655   -6.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7366   -2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3212   -2.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8175   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5402   -3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8217   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9191   -4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9178   -4.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1394   -3.7903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6594   -4.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1414   -5.1140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8435   -4.4547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4350   -3.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6214   -3.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2101   -4.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6186   -5.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4384   -5.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 26  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
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 15 20  2  0
 19 17  1  0
 17 18  2  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 26  2  0
 26 27  1  0
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 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 28 30  1  0
M  END
> <activity_id>
19064671

> <molregno>
2381642

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4474636

> <full_mwt>
493.59

> <full_molformula>
C24H27N7O3S

> <canonical_smiles>
O=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12

> <curated_values>
8.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 35 40  0  0  0  0  0  0  0  0999 V2000
   17.6276   -5.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0363   -3.6213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0440   -6.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3212   -2.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8175   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
 28 29  2  0
 29 25  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 28 30  1  0
M  END
> <activity_id>
19064671

> <molregno>
2381642

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4474636

> <full_mwt>
493.59

> <full_molformula>
C24H27N7O3S

> <canonical_smiles>
O=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12

> <curated_values>
8.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.6963  -11.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062  -11.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010  -11.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792  -12.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875  -11.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827  -11.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736  -10.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879  -10.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2094  -13.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8322  -10.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6727  -11.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694  -11.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6950  -11.1459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3535  -11.5975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 26  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 27  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
 16 21  2  0
 20 18  1  0
 18 19  2  0
 19 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  2  0
 27 28  1  0
 28  2  1  0
  2 29  1  0
 29 26  1  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <activity_id>
19064676

> <molregno>
2381670

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4474664

> <full_mwt>
459.45

> <full_molformula>
C22H23F2N5O4

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cc(OC(F)F)cnc34)c(N3CCOCC3)cc2O1

> <curated_values>
0.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.6963  -11.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062  -11.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010  -11.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792  -12.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875  -11.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827  -11.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736  -10.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879  -10.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968  -12.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956  -13.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009  -13.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094  -13.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5691   -8.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803   -9.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2391   -9.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4950  -10.4970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5733   -9.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727  -11.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694  -11.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887  -10.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940  -12.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6332  -10.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8939  -10.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6950  -11.1459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3535  -11.5975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 26  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 27  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
 16 21  2  0
 20 18  1  0
 18 19  2  0
 19 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  2  0
 27 28  1  0
 28  2  1  0
  2 29  1  0
 29 26  1  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <activity_id>
19064676

> <molregno>
2381670

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4474664

> <full_mwt>
459.45

> <full_molformula>
C22H23F2N5O4

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cc(OC(F)F)cnc34)c(N3CCOCC3)cc2O1

> <curated_values>
0.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 40 45  0  0  0  0  0  0  0  0999 V2000
   23.1357   -3.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1357   -4.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8410   -4.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5463   -4.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5463   -3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8410   -3.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8414   -2.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5508   -1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5511   -1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8429   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1328   -1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1360   -1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2534   -4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2522   -5.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9617   -4.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4268   -3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4244   -2.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7203   -3.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712   -3.1658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4262   -3.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8369   -4.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6357   -4.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6070   -3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2048   -3.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3863   -3.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9703   -3.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3786   -4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1958   -4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1560   -3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7527   -3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9363   -3.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5222   -3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9305   -4.4468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7456   -4.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7077   -3.7318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3041   -3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4905   -3.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0744   -3.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4780   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2978   -4.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  6
 13 14  2  0
 13 15  1  0
  1 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 35 40  1  0
M  END
> <activity_id>
19142589

> <molregno>
2381947

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4474941

> <full_mwt>
539.6

> <full_molformula>
C29H29N7O4

> <canonical_smiles>
O=C(O)[C@@H]1CCN(C(=O)n2cnc(-c3ccc(-c4cnc(N5CCOCC5)nc4)cc3)n2)[C@@H](c2ccccc2)C1

> <curated_values>
17.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   32.9807   -2.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3934   -3.3018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.8018   -2.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.3514   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9428   -3.7021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.5339   -4.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1019   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1007   -4.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8129   -4.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5267   -4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5239   -3.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8111   -3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2341   -3.2996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.6537   -3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3655   -3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0753   -3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0726   -2.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3543   -2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6474   -2.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3665   -4.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3484   -1.2438    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   32.6865   -3.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8127   -5.7684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.1049   -6.1768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.5203   -6.1772    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.8049   -6.5829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.0992   -5.3571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.5148   -5.3530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  7  2  1  0
  2 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  0
 23 28  1  0
M  END
> <activity_id>
19315972

> <molregno>
2382476

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4475470

> <full_mwt>
532.33

> <full_molformula>
C13H11BrF5NO5S3

> <canonical_smiles>
CS(=O)(=O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(S(F)(F)(F)(F)F)c1

> <curated_values>
16.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   32.9807   -2.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3934   -3.3018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.8018   -2.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.3514   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9428   -3.7021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.5339   -4.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1019   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1007   -4.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8129   -4.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5267   -4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5239   -3.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8111   -3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2341   -3.2996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.6537   -3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3655   -3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0753   -3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0726   -2.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3543   -2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6474   -2.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3665   -4.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3484   -1.2438    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   32.6865   -3.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8127   -5.7684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.1049   -6.1768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.5203   -6.1772    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.8049   -6.5829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.0992   -5.3571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.5148   -5.3530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  7  2  1  0
  2 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  0
 23 28  1  0
M  END
> <activity_id>
19315972

> <molregno>
2382476

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4475470

> <full_mwt>
532.33

> <full_molformula>
C13H11BrF5NO5S3

> <canonical_smiles>
CS(=O)(=O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(S(F)(F)(F)(F)F)c1

> <curated_values>
16.1

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.9439   -3.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -4.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -3.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6735   -4.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831   -4.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3803   -3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717   -2.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654   -4.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9666   -3.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861   -3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841   -4.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892   -4.5192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7941   -4.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0865   -2.8786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7895   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3741   -1.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675   -0.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0788   -1.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5321   -1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7851   -2.7524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5844   -2.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1303   -2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8744   -1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303   -5.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -3.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -4.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447   -5.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775   -5.1115    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11  4  1  0
  4 12  1  0
 12  9  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  6 13  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 21 26  2  0
 25 23  1  0
 23 24  2  0
 24 21  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 12 31  2  0
  4 32  1  0
 32 33  1  0
 33  2  1  0
  2 34  1  0
 33 35  1  1
M  END
> <activity_id>
19009019

> <molregno>
2382500

> <standard_relation>
=

> <pubmed_id>
32184965

> <chembl_id>
CHEMBL4475494

> <full_mwt>
482.52

> <full_molformula>
C24H27FN6O4

> <canonical_smiles>
CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O

> <curated_values>
9.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 36 41  0  0  0  0  0  0  0  0999 V2000
    6.5171   -5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2254   -5.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -4.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115   -3.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258   -3.9515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9347   -5.5923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9335   -6.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388   -6.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473   -6.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461   -5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6363   -5.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550   -6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7627   -6.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9209   -3.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6261   -2.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5053   -1.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7070   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182   -2.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -3.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6329   -3.8151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4297   -3.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9701   -3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7112   -2.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086   -5.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -4.1205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -4.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -5.4442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330   -4.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -4.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -4.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -5.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752   -3.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 26  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  2  0
 15 20  2  0
 19 17  1  0
 17 18  2  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 28 30  1  0
 27 36  1  0
M  END
> <activity_id>
19064670

> <molregno>
2384287

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4483477

> <full_mwt>
490.57

> <full_molformula>
C25H30N8O3

> <canonical_smiles>
Cn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21

> <curated_values>
2.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 36 41  0  0  0  0  0  0  0  0999 V2000
    6.5171   -5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2254   -5.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -4.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115   -3.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258   -3.9515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9347   -5.5923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9335   -6.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388   -6.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473   -6.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461   -5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6363   -5.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550   -6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7627   -6.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9209   -3.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6261   -2.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107   -2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5053   -1.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7070   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182   -2.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -3.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6329   -3.8151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4297   -3.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9701   -3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7112   -2.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086   -5.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5489   -4.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3245   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -4.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -4.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -5.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752   -3.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 26  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  2  0
 15 20  2  0
 19 17  1  0
 17 18  2  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 28 30  1  0
 27 36  1  0
M  END
> <activity_id>
19064670

> <molregno>
2384287

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4483477

> <full_mwt>
490.57

> <full_molformula>
C25H30N8O3

> <canonical_smiles>
Cn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21

> <curated_values>
2.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.7458  -11.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557  -11.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505  -10.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287  -12.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370  -11.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323  -10.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231  -10.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8325   -9.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377   -9.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223   -9.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3413  -10.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7222  -11.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189  -10.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9435  -11.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452  -12.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504  -13.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2577  -12.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480  -11.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9667  -13.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6743  -12.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3821  -13.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6743  -12.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 21  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 22  1  0
  6  8  1  0
  5  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 11 16  2  0
 15 13  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  2  0
 22 23  1  0
 23  2  1  0
  2 24  1  0
 24 21  1  0
  9 25  1  0
  9 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <activity_id>
19064681

> <molregno>
2384361

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4483551

> <full_mwt>
449.52

> <full_molformula>
C23H27N7O3

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(N)=O)CC3)cc2O1

> <curated_values>
2.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.7458  -11.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557  -11.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505  -10.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287  -12.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370  -11.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4231  -10.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375  -10.4972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463  -12.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1223   -9.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2589  -12.9497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2577  -12.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480  -11.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6743  -12.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3821  -13.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6743  -12.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 21  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 22  1  0
  6  8  1  0
  5  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 11 16  2  0
 15 13  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  2  0
 22 23  1  0
 23  2  1  0
  2 24  1  0
 24 21  1  0
  9 25  1  0
  9 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <activity_id>
19064681

> <molregno>
2384361

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4483551

> <full_mwt>
449.52

> <full_molformula>
C23H27N7O3

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(N)=O)CC3)cc2O1

> <curated_values>
2.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   14.7240   -2.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7240   -3.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4370   -3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1460   -3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1460   -2.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4370   -1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8627   -1.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5770   -2.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2937   -1.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0080   -2.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7248   -1.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0056   -3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3332   -3.5228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5847   -4.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4104   -4.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6705   -3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8987   -4.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6427   -5.7644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3116   -6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9759   -5.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7242   -4.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7243   -6.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8112   -6.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1468   -7.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3952   -7.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0999   -4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  2  0
 20 21  1  0
 21 17  2  0
 22 20  1  0
 23 22  2  0
 24 23  1  0
 25 24  2  0
 19 25  1  0
 14 26  1  0
M  END
> <activity_id>
19142610

> <molregno>
2386799

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4515388

> <full_mwt>
353.43

> <full_molformula>
C19H23N5O2

> <canonical_smiles>
Cn1nc(C(=O)NCCN2CCOCC2)cc1-c1cc2ccccc2[nH]1

> <curated_values>
33.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   32.6588  -22.6874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.2543  -21.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8453  -22.6848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.1365  -23.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8418  -22.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8418  -21.9775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1365  -21.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1370  -20.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8463  -20.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8467  -19.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1384  -19.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4284  -19.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4315  -20.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4313  -22.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4338  -21.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7301  -21.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.7290  -23.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0249  -22.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4241  -23.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7569  -24.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5634  -23.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8434  -17.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5506  -16.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1352  -16.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5489  -23.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5507  -21.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9639  -21.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5536  -20.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2617  -20.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 15  7  1  0
 14  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7  8  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 19  1  0
 18 14  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 11 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  5 28  1  6
  6 29  1  0
 29  2  1  0
  2 30  1  0
  9 31  1  0
 31 32  1  0
M  END
> <activity_id>
19110467

> <molregno>
2389342

> <standard_relation>
=

> <pubmed_id>
30640465

> <chembl_id>
CHEMBL4517931

> <full_mwt>
441.48

> <full_molformula>
C24H25F2N3O3

> <canonical_smiles>
COc1cc(/C=C/C(=O)O)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(F)F

> <curated_values>
8.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   21.9280   -4.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6378   -4.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9326   -4.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6109   -5.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3191   -4.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3144   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6053   -3.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0196   -3.7451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0284   -5.3860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0273   -6.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7325   -6.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4411   -6.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4399   -5.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7301   -4.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0146   -2.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3045   -2.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0120   -2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.8050   -2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9044   -4.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8649   -3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1256   -4.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 26  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 27  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
 16 21  2  0
 20 18  1  0
 18 19  2  0
 19 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  2  0
 27 28  1  0
 28  2  1  0
  2 29  1  0
 29 26  1  0
 24 30  1  0
 30 31  1  0
M  END
> <activity_id>
19064679

> <molregno>
2389970

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4518559

> <full_mwt>
423.47

> <full_molformula>
C22H25N5O4

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cc(CO)cnc34)c(N3CCOCC3)cc2O1

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   23.9044   -4.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1257   -5.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8649   -3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1256   -4.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 26  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 27  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  2  0
 16 21  2  0
 20 18  1  0
 18 19  2  0
 19 16  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  2  0
 27 28  1  0
 28  2  1  0
  2 29  1  0
 29 26  1  0
 24 30  1  0
 30 31  1  0
M  END
> <activity_id>
19064679

> <molregno>
2389970

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4518559

> <full_mwt>
423.47

> <full_molformula>
C22H25N5O4

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cc(CO)cnc34)c(N3CCOCC3)cc2O1

> <curated_values>
18.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   11.0321  -20.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7420  -20.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1325  -21.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
 26  4  1  0
  4  5  2  0
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 16 21  2  0
 20 18  1  0
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 20 21  1  0
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 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  2  0
 27 28  1  0
 28  2  1  0
  2 29  1  0
 29 26  1  0
 30 31  1  0
 30 32  2  0
 24 30  1  0
M  END
> <activity_id>
19064678

> <molregno>
2391529

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4520118

> <full_mwt>
436.47

> <full_molformula>
C22H24N6O4

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cc(C(N)=O)cnc34)c(N3CCOCC3)cc2O1

> <curated_values>
0.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   11.0321  -20.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7420  -20.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0367  -19.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1314  -21.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8367  -22.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26  4  1  0
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 16 21  2  0
 20 18  1  0
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 20 21  1  0
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 27 28  1  0
 28  2  1  0
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 30 31  1  0
 30 32  2  0
 24 30  1  0
M  END
> <activity_id>
19064678

> <molregno>
2391529

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4520118

> <full_mwt>
436.47

> <full_molformula>
C22H24N6O4

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cc(C(N)=O)cnc34)c(N3CCOCC3)cc2O1

> <curated_values>
0.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  7  8  2  0
  8  3  1  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  9 20  1  0
  1 14  1  0
  2 12  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 22 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  3  0
 12 28  1  6
 14 29  1  1
M  END
> <activity_id>
19292283

> <molregno>
2392201

> <standard_relation>
=

> <pubmed_id>
30113844

> <chembl_id>
CHEMBL4520790

> <full_mwt>
367.42

> <full_molformula>
C17H21N9O

> <canonical_smiles>
Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)NCC#N)n2)cn1

> <curated_values>
0.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   40.3376  -21.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1627  -21.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0277  -24.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0266  -24.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7416  -25.3747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.4583  -24.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4553  -24.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7398  -23.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1734  -25.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7374  -22.8962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.4510  -22.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4505  -21.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7364  -21.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0212  -21.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0200  -22.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7371  -20.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4521  -20.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0228  -20.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.8830  -24.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8875  -24.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6688  -25.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1471  -24.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.6616  -23.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.9724  -24.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3078  -20.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5936  -20.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8794  -19.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1630  -21.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.3041  -21.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  9 20  1  0
  1 14  1  0
  2 12  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 22 24  1  0
 18 25  1  0
 25 26  1  0
 26 27  3  0
 12 28  1  6
 14 29  1  1
M  END
> <activity_id>
19292283

> <molregno>
2392201

> <standard_relation>
=

> <pubmed_id>
30113844

> <chembl_id>
CHEMBL4520790

> <full_mwt>
367.42

> <full_molformula>
C17H21N9O

> <canonical_smiles>
Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)NCC#N)n2)cn1

> <curated_values>
0.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$
 
     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   27.8794  -27.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2922  -27.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7006  -27.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2970  -27.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7097  -27.8912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.1181  -27.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4182  -28.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4170  -29.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1251  -29.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8367  -29.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8319  -28.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1233  -27.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6090  -28.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0941  -28.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6167  -29.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8738  -30.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6741  -30.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9263  -31.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7227  -31.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2694  -30.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0139  -29.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2118  -29.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9113  -28.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3240  -29.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3157  -27.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7284  -28.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0027  -28.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5873  -28.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  2  0
  6  5  2  0
  7  5  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 11 10  1  0
 11 12  2  0
 12  7  1  0
 13 11  1  0
 14 13  2  0
 15 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
 14 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  5 27  1  0
 27  2  1  0
  2 28  1  0
M  END
> <activity_id>
19142587

> <molregno>
2392225

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4520814

> <full_mwt>
408.56

> <full_molformula>
C21H32N2O4S

> <canonical_smiles>
CC(C)(O)CS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1

> <curated_values>
28.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   24.1930   -3.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6160   -2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8185   -3.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5969   -3.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1789   -4.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9741   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9660   -2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8487   -1.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7069   -1.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7057   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4188   -2.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1334   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1306   -1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4170   -0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9940   -0.7275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.2815   -1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5646   -0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5626   -2.3696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2794   -1.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5657    0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4145    0.1036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.9906   -2.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3316   -1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5363   -1.8794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6795   -2.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5634   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9610   -5.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1600   -5.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9412   -6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5167   -6.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3144   -6.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5365   -5.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  8  2  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 20  1  0
 17 18  1  0
 18  8  1  0
  8 19  1  0
 19 20  1  0
 17 21  1  0
 14 22  1  0
 20 23  2  0
  7 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27  7  1  0
  5 28  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END
> <activity_id>
19439960

> <molregno>
2392310

> <standard_relation>
=

> <pubmed_id>
27774125

> <chembl_id>
CHEMBL4520899

> <full_mwt>
497.09

> <full_molformula>
C26H25ClN2O2S2

> <canonical_smiles>
O=C1NC(c2ccc(N3CCCCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
1.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 36 38  0  0  0  0  0  0  0  0999 V2000
    4.5440  -10.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428  -10.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509  -11.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605  -10.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577  -10.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2491   -9.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639   -9.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731  -10.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793   -9.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885  -10.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4947   -9.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2039  -10.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1255  -13.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174  -13.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328  -13.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415  -12.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9514  -12.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4913  -14.5219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4898  -15.3374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  2  0
  2 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <activity_id>
19142578

> <molregno>
2393162

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4521751

> <full_mwt>
500.52

> <full_molformula>
C26H27F3N4O3

> <canonical_smiles>
CC(C)C[C@H](Nc1ccc(C(=O)NCCC(=O)O)cn1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1

> <curated_values>
0.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   22.6765  -12.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6765  -13.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3859  -13.8058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0998  -13.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0953  -12.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3859  -12.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3859  -11.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8678  -12.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3538  -12.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8750  -13.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3863  -14.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6747  -15.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6751  -15.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9653  -13.8110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  2  0
  5  6  1  0
  1  6  1  0
  6  7  2  0
  8  5  1  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  2  0
M  END
> <activity_id>
19142623

> <molregno>
2393174

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4521763

> <full_mwt>
211.25

> <full_molformula>
C8H9N3O2S

> <canonical_smiles>
O=c1[nH]c(=S)n(CCO)c2cc[nH]c12

> <curated_values>
1.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   37.1523  -14.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5690  -15.4450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.9812  -14.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0385  -15.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0374  -16.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7521  -17.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4686  -16.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4657  -15.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7504  -15.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1786  -15.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8946  -15.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3227  -17.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   31.1762  -18.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.1723  -19.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7479  -14.6781    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.3618  -15.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.7226  -15.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2788  -14.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0296  -13.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2192  -13.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6666  -14.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2071  -18.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  1  0
 11  2  1  0
  2 22  1  0
 11 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 26  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 22 27  1  1
 25 33  1  1
M  END
> <activity_id>
19479029

> <molregno>
2394323

> <standard_relation>
=

> <pubmed_id>
27524313

> <chembl_id>
CHEMBL4522912

> <full_mwt>
475.59

> <full_molformula>
C24H30FN3O4S

> <canonical_smiles>
CC(=O)N1CCN(c2ccc(CN3C[C@H](C)OC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1

> <curated_values>
16.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   37.1523  -14.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5690  -15.4450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.9812  -14.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0385  -15.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0374  -16.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.4686  -16.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4657  -15.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7504  -15.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1786  -15.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8946  -15.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3227  -17.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6100  -16.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.8924  -17.9752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6063  -18.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3252  -17.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1762  -18.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4635  -17.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1723  -19.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7479  -14.6781    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.3618  -15.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8352  -16.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6701  -16.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4444  -17.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2601  -17.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9161  -15.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7226  -15.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2788  -14.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.6666  -14.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2071  -18.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  1  0
 11  2  1  0
  2 22  1  0
 11 23  1  0
 22 24  1  0
 23 25  1  0
 24 26  1  0
 25 26  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 22 27  1  1
 25 33  1  1
M  END
> <activity_id>
19479029

> <molregno>
2394323

> <standard_relation>
=

> <pubmed_id>
27524313

> <chembl_id>
CHEMBL4522912

> <full_mwt>
475.59

> <full_molformula>
C24H30FN3O4S

> <canonical_smiles>
CC(=O)N1CCN(c2ccc(CN3C[C@H](C)OC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1

> <curated_values>
16.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   24.0700   -4.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6573   -3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8407   -3.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6661   -4.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0430   -4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7513   -4.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7466   -3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0374   -3.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4518   -3.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4606   -4.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3332   -3.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5525   -3.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4595   -5.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1622   -4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6134   -4.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 24  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 25  1  0
  9 11  1  0
  8 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 14 19  2  0
 18 16  1  0
 16 17  2  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
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 26  1  1  0
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 27 24  1  0
 12 28  1  0
 12 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  4 33  1  0
M  END
> <activity_id>
19064686

> <molregno>
2395317

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4524886

> <full_mwt>
448.53

> <full_molformula>
C24H28N6O3

> <canonical_smiles>
CN1CCC2(CC1)Cc1cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc1O2

> <curated_values>
13.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   24.0700   -4.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6573   -3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8407   -3.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4306   -4.0397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8433   -4.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6661   -4.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0430   -4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7513   -4.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7466   -3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4606   -4.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3332   -3.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1647   -6.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6134   -4.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 24  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 25  1  0
  9 11  1  0
  8 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 14 19  2  0
 18 16  1  0
 16 17  2  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  2  0
 25 26  1  0
 26  1  1  0
  1 27  1  0
 27 24  1  0
 12 28  1  0
 12 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  4 33  1  0
M  END
> <activity_id>
19064686

> <molregno>
2395317

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4524886

> <full_mwt>
448.53

> <full_molformula>
C24H28N6O3

> <canonical_smiles>
CN1CCC2(CC1)Cc1cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc1O2

> <curated_values>
13.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   36.7947  -22.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7936  -23.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5016  -24.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2113  -23.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2085  -22.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4998  -22.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4974  -21.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2039  -21.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9107  -21.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6167  -21.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6147  -20.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9008  -20.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1977  -20.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7885  -21.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0820  -21.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3731  -21.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9610  -20.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5545  -21.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0844  -22.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
 15 19  2  0
M  END
> <activity_id>
19142584

> <molregno>
2396115

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4525684

> <full_mwt>
251.33

> <full_molformula>
C17H17NO

> <canonical_smiles>
O=C(NC(c1ccccc1)c1ccccc1)C1CC1

> <curated_values>
35.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   34.5903  -11.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4075  -11.9979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.9989  -11.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0042  -12.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8826  -13.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5922  -12.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5894  -12.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8808  -11.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1745  -12.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1757  -12.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3995  -11.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9186  -12.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3976  -13.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1439  -13.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3455  -14.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0917  -14.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6379  -15.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4411  -15.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6911  -14.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3006  -13.2326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7160  -13.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7126  -14.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4202  -14.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1282  -14.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1243  -13.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4162  -12.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3888  -16.1781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5881  -16.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3347  -17.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8785  -17.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6792  -17.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9361  -16.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1156  -11.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4211  -15.2706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 20  4  1  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 27  1  0
 26  2  1  0
  2 33  1  0
 23 34  1  0
M  END
> <activity_id>
19032127

> <molregno>
2399078

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4528647

> <full_mwt>
480.57

> <full_molformula>
C24H25FN6O2S

> <canonical_smiles>
CS(=O)(=O)c1ccc(F)cc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1

> <curated_values>
0.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   34.5903  -11.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4075  -11.9979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.9989  -11.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0042  -12.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8826  -13.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5922  -12.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5894  -12.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8808  -11.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1745  -12.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1757  -12.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3995  -11.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9186  -12.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3976  -13.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1439  -13.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3455  -14.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0917  -14.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6379  -15.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4411  -15.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6911  -14.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3006  -13.2326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7160  -13.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7126  -14.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4202  -14.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1282  -14.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1243  -13.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4162  -12.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3888  -16.1781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5881  -16.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3347  -17.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8785  -17.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6792  -17.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9361  -16.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1156  -11.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4211  -15.2706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 20  4  1  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 27  1  0
 26  2  1  0
  2 33  1  0
 23 34  1  0
M  END
> <activity_id>
19032127

> <molregno>
2399078

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4528647

> <full_mwt>
480.57

> <full_molformula>
C24H25FN6O2S

> <canonical_smiles>
CS(=O)(=O)c1ccc(F)cc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1

> <curated_values>
0.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   34.5903  -11.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4075  -11.9979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.9989  -11.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0042  -12.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8826  -13.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5922  -12.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5894  -12.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8808  -11.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1745  -12.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1757  -12.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3995  -11.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9186  -12.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3976  -13.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1439  -13.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3455  -14.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0917  -14.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6379  -15.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4411  -15.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6911  -14.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3006  -13.2326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7160  -13.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7126  -14.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4202  -14.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1282  -14.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1243  -13.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4162  -12.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3888  -16.1781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5881  -16.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3347  -17.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8785  -17.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6792  -17.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9361  -16.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1156  -11.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4211  -15.2706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  6 20  1  0
 20  4  1  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 17 27  1  0
 26  2  1  0
  2 33  1  0
 23 34  1  0
M  END
> <activity_id>
19032142

> <molregno>
2399078

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4528647

> <full_mwt>
480.57

> <full_molformula>
C24H25FN6O2S

> <canonical_smiles>
CS(=O)(=O)c1ccc(F)cc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1

> <curated_values>
0.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.5585   -7.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -6.5853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373   -7.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -6.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -5.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825   -4.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935   -5.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -4.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -4.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7248   -3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2947   -2.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935   -3.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047   -3.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -3.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -2.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -2.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -2.8637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637   -2.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5782   -2.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907   -2.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2879   -1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5669   -1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8575   -1.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0003   -1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -1.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983   -6.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872   -6.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388   -6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 13  2  0
 14  9  1  0
 15 14  1  0
 16 15  1  0
 16 17  1  0
 18 16  1  0
 19 16  1  0
 13 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 20 29  2  0
 30  7  1  0
 31 30  2  0
  4 31  1  0
  2 32  1  0
M  END
> <activity_id>
19142609

> <molregno>
2400303

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4529872

> <full_mwt>
452.53

> <full_molformula>
C24H24N2O5S

> <canonical_smiles>
Cc1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)c3c(c2)OC(C)(C)C3)nc1

> <curated_values>
22.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.4517  -19.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166  -19.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964  -20.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116  -20.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470  -19.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675  -19.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439  -21.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166  -21.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337  -21.7748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669  -20.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926  -20.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237  -19.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618  -18.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607  -19.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1687  -20.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784  -19.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8756  -18.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1669  -18.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540  -18.4612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464  -18.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345  -18.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290  -18.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326  -20.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443  -19.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356  -17.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1645  -17.6436    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7506  -20.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 12 11  1  0
  5 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 13 19  1  0
 19 20  1  0
 20 21  2  0
 20 24  1  0
 21 22  1  0
 22 12  1  0
 12 23  1  0
 23 24  1  0
 21 25  1  0
 18 26  1  0
 24 27  2  0
M  END
> <activity_id>
19439957

> <molregno>
2400483

> <standard_relation>
=

> <pubmed_id>
27774125

> <chembl_id>
CHEMBL4530052

> <full_mwt>
413.95

> <full_molformula>
C21H16ClNO2S2

> <canonical_smiles>
O=C1NC(c2ccccc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
7.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   34.0620   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3563   -3.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0666   -4.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0974   -3.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1019   -4.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8805   -4.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8732   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3185   -3.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8418   -3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3257   -4.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0246   -3.8827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6121   -3.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6199   -4.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7720   -3.8591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7745   -4.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4804   -5.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4752   -3.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1856   -3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1850   -4.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8900   -5.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.5962   -4.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5928   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8873   -3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3047   -5.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3038   -5.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0116   -6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7194   -5.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7150   -5.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0066   -4.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4285   -6.2936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  2  7  1  0
  7  4  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  2  3  1  1
  2  1  1  0
  1 14  1  0
 14 15  1  0
 14 17  1  0
 15 16  1  0
 16 19  1  0
 18 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
M  CHG  2  11   1  12  -1
M  END
> <activity_id>
19034869

> <molregno>
2401067

> <standard_relation>
=

> <pubmed_id>
31353295

> <chembl_id>
CHEMBL4530636

> <full_mwt>
409.42

> <full_molformula>
C21H20FN5O3

> <canonical_smiles>
C[C@]1(CN2CCc3nc(-c4ccc(F)cc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1

> <curated_values>
20.92

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   32.2829  -22.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9926  -22.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9897  -21.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2811  -21.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5749  -22.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5761  -21.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7999  -21.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3189  -22.0402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7979  -22.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5442  -23.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7458  -23.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4921  -24.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0382  -25.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8414  -24.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914  -24.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7009  -22.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4080  -22.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1163  -22.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1130  -23.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8205  -24.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5285  -23.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5246  -22.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8165  -22.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7891  -25.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9884  -25.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7350  -26.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2788  -27.3545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0795  -27.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3364  -26.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 24  1  0
M  END
> <activity_id>
19032121

> <molregno>
2404712

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4534281

> <full_mwt>
385.47

> <full_molformula>
C23H23N5O

> <canonical_smiles>
c1ccc(COc2ccc3[nH]nc(-c4ccc(N5CCNCC5)nc4)c3c2)cc1

> <curated_values>
9.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   32.2829  -22.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9926  -22.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9897  -21.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2811  -21.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5749  -22.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5761  -21.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7999  -21.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3189  -22.0402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7979  -22.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5442  -23.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7458  -23.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4921  -24.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0382  -25.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8414  -24.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914  -24.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7009  -22.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4080  -22.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1163  -22.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1130  -23.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8205  -24.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5285  -23.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5246  -22.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8165  -22.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7891  -25.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9884  -25.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7350  -26.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2788  -27.3545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0795  -27.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3364  -26.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 24  1  0
M  END
> <activity_id>
19032121

> <molregno>
2404712

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4534281

> <full_mwt>
385.47

> <full_molformula>
C23H23N5O

> <canonical_smiles>
c1ccc(COc2ccc3[nH]nc(-c4ccc(N5CCNCC5)nc4)c3c2)cc1

> <curated_values>
9.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.5618   -3.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -4.3212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829   -3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325   -5.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239   -4.7215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1150   -5.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818   -5.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940   -5.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078   -5.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050   -4.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922   -4.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153   -4.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348   -4.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466   -4.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6564   -4.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6538   -3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354   -3.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2285   -3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9476   -5.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9295   -2.2632    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3938   -6.7878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -4.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3649   -4.7196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  9 22  1  0
  7  2  1  0
  2 23  1  0
 16 24  1  0
M  END
> <activity_id>
19315971

> <molregno>
2404980

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4534549

> <full_mwt>
475.17

> <full_molformula>
C13H10BrCl2NO5S2

> <canonical_smiles>
CS(=O)(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1

> <curated_values>
3.89

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.5618   -3.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -4.3212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829   -3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325   -5.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239   -4.7215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1150   -5.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818   -5.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940   -5.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078   -5.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050   -4.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922   -4.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153   -4.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348   -4.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466   -4.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6564   -4.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6538   -3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9354   -3.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2285   -3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9476   -5.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9295   -2.2632    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3938   -6.7878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -4.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3649   -4.7196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  9 22  1  0
  7  2  1  0
  2 23  1  0
 16 24  1  0
M  END
> <activity_id>
19315971

> <molregno>
2404980

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4534549

> <full_mwt>
475.17

> <full_molformula>
C13H10BrCl2NO5S2

> <canonical_smiles>
CS(=O)(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1

> <curated_values>
3.89

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.8973   -3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198   -2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215   -3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822   -4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6783   -4.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690   -2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5528   -2.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4137   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4126   -2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1263   -2.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8417   -2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8388   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1245   -0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7002   -0.8447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869   -1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2693   -0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581   -1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674   -2.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9848   -2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   -0.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221   -0.0205    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6968   -2.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340   -1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -1.9979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -2.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -5.3166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -5.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488   -6.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -6.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233   -6.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457   -5.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -6.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   -7.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  8  2  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 20  1  0
 17 18  1  0
 18  8  1  0
  8 19  1  0
 19 20  1  0
 17 21  1  0
 14 22  1  0
 20 23  2  0
  7 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27  7  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  5 28  1  0
 30 34  1  0
 32 35  1  0
M  END
> <activity_id>
19439962

> <molregno>
2405349

> <standard_relation>
=

> <pubmed_id>
27774125

> <chembl_id>
CHEMBL4534918

> <full_mwt>
527.11

> <full_molformula>
C27H27ClN2O3S2

> <canonical_smiles>
CC1CN(c2ccc(C3(c4ccsc4)CC(O)=C(Sc4ccccc4Cl)C(=O)N3)cc2)CC(C)O1

> <curated_values>
6.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   41.0547  -14.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0534  -15.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7683  -15.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4848  -15.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4819  -14.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.7665  -14.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2000  -15.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.7640  -13.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4776  -13.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4771  -12.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7632  -11.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.0481  -12.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0469  -13.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7638  -10.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4786  -10.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.0496  -10.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6372   -9.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2241  -10.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3401  -14.2591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   43.9093  -14.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9138  -15.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6949  -15.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1733  -15.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.6877  -14.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.9984  -15.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.4070  -14.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2320  -14.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3644  -12.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1895  -12.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3310  -11.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.1895  -11.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
  7 21  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
  1 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 10 29  1  0
 12 28  1  0
 12 30  1  1
 10 31  1  6
M  END
> <activity_id>
19292279

> <molregno>
2405707

> <standard_relation>
=

> <pubmed_id>
30113844

> <chembl_id>
CHEMBL4535276

> <full_mwt>
401.45

> <full_molformula>
C19H24FN7O2

> <canonical_smiles>
O=C(C1CC1)N1[C@@H]2CC[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2

> <curated_values>
5.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   41.0547  -14.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0534  -15.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7683  -15.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4848  -15.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4819  -14.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.7665  -14.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2000  -15.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.7640  -13.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4776  -13.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4771  -12.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7632  -11.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.0481  -12.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0469  -13.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7638  -10.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4786  -10.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.0496  -10.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6372   -9.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2241  -10.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3401  -14.2591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   43.9093  -14.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9138  -15.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6949  -15.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1733  -15.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.6877  -14.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.9984  -15.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.4070  -14.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2320  -14.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3644  -12.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1895  -12.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3310  -11.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   43.1895  -11.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  6  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
  7 21  1  0
 17 16  1  0
 18 17  1  0
 16 18  1  0
  1 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 10 29  1  0
 12 28  1  0
 12 30  1  1
 10 31  1  6
M  END
> <activity_id>
19292279

> <molregno>
2405707

> <standard_relation>
=

> <pubmed_id>
30113844

> <chembl_id>
CHEMBL4535276

> <full_mwt>
401.45

> <full_molformula>
C19H24FN7O2

> <canonical_smiles>
O=C(C1CC1)N1[C@@H]2CC[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2

> <curated_values>
5.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$
 
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.0346   -6.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4390   -7.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1448   -6.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7403   -6.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5708   -5.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1664   -4.3584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533   -5.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3213   -4.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201   -5.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0323   -5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7461   -5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7433   -4.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0305   -3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6093   -3.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6091   -3.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8976   -4.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4536   -3.9517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8731   -3.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5849   -4.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2947   -3.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2921   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5737   -2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8668   -3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5859   -5.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -1.8959    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.3243   -6.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6111   -7.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0281   -3.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0041   -4.3508    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17  6  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 19 24  1  0
 22 25  1  0
 10  1  1  0
  1 26  1  0
 26 27  3  0
 13 28  1  0
 20 29  1  0
M  END
> <activity_id>
19315964

> <molregno>
2406126

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4535695

> <full_mwt>
501.74

> <full_molformula>
C18H14BrClN2O6S

> <canonical_smiles>
N#CC1(c2cc(NS(=O)(=O)c3cc(Br)cc(Cl)c3O)c(O)c(C(=O)O)c2)CCC1

> <curated_values>
0.33

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.0346   -6.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4390   -7.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1448   -6.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7403   -6.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5708   -5.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1664   -4.3584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533   -5.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3213   -4.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201   -5.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0323   -5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7461   -5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7433   -4.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0305   -3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6093   -3.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6091   -3.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8976   -4.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4536   -3.9517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8731   -3.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5849   -4.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2947   -3.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2921   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5737   -2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8668   -3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5859   -5.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -1.8959    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.3243   -6.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6111   -7.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0281   -3.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0041   -4.3508    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17  6  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 19 24  1  0
 22 25  1  0
 10  1  1  0
  1 26  1  0
 26 27  3  0
 13 28  1  0
 20 29  1  0
M  END
> <activity_id>
19315964

> <molregno>
2406126

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4535695

> <full_mwt>
501.74

> <full_molformula>
C18H14BrClN2O6S

> <canonical_smiles>
N#CC1(c2cc(NS(=O)(=O)c3cc(Br)cc(Cl)c3O)c(O)c(C(=O)O)c2)CCC1

> <curated_values>
0.33

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   14.6352   -3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3450   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3439   -3.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0855   -5.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8750   -4.2758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2976   -4.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3921   -3.6113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3647   -4.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0743   -4.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0715   -3.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3629   -2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6566   -4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6579   -3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8774   -2.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7804   -4.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7797   -5.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4840   -5.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1935   -5.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1942   -4.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4854   -4.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7777   -2.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7746   -1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4808   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0654   -1.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3587   -0.5770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5601   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7700   -1.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2233   -1.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4764   -2.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2757   -2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8215   -2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5656   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5750   -3.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1647   -4.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9372   -5.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5710   -5.0251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  2  0
  6  5  2  0
 12  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 13  1  0
 12 13  2  0
 13 14  1  0
 14  7  1  0
  7  5  1  0
  5 12  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  9 15  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 28  2  0
 27 25  1  0
 25 26  2  0
 26 23  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  7 33  1  0
 33 34  1  0
 34  2  1  0
  2 35  1  0
 34 36  1  1
M  END
> <activity_id>
19009020

> <molregno>
2406585

> <standard_relation>
=

> <pubmed_id>
32184965

> <chembl_id>
CHEMBL4536154

> <full_mwt>
518.57

> <full_molformula>
C23H27FN6O5S

> <canonical_smiles>
CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2S1(=O)=O

> <curated_values>
5.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 85 85  0  0  0  0  0  0  0  0999 V2000
   42.5557  -29.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2296  -29.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9108  -29.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2296  -27.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3771  -25.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0578  -24.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7432  -25.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3771  -27.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6986  -24.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0578  -24.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3771  -23.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3771  -22.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6986  -24.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7432  -26.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4242  -24.8911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1048  -25.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4242  -24.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1048  -26.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7835  -24.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4242  -26.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7835  -26.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4683  -25.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7835  -24.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.4683  -26.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1492  -24.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8236  -25.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1492  -24.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8236  -23.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5046  -24.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8236  -22.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8236  -26.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1492  -22.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1492  -21.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4683  -21.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1896  -25.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8665  -24.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1896  -26.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5557  -25.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8665  -24.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.5557  -26.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2296  -24.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8665  -26.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2296  -26.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9108  -26.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.5956  -29.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2702  -29.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5956  -28.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8665  -29.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.5557  -30.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1896  -29.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5046  -29.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1896  -30.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5046  -30.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8665  -30.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5046  -28.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8236  -29.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.1492  -29.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8236  -30.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1492  -28.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4683  -29.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4683  -27.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4683  -27.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7835  -29.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4683  -30.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7835  -28.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1048  -29.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4242  -29.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1048  -30.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4242  -28.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7432  -29.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0578  -29.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3771  -29.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0578  -28.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6986  -29.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3771  -30.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6986  -28.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0243  -29.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0569  -27.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0294  -27.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0511  -27.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3846  -26.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7417  -26.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0169  -27.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3735  -23.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5087  -24.8952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  2  4  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  1
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7 14  2  0
  7 15  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  6
 16 19  1  0
 18 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  2  0
 22 24  1  0
 25 22  1  1
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 26 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 35 36  1  0
 35 37  1  6
 37 42  1  0
 36 38  1  0
 36 39  2  0
 38 40  1  0
 38 41  1  0
 40 43  1  0
 43  4  1  0
 43 44  2  0
  3 45  1  0
 45 46  1  0
 45 47  1  0
  1 48  1  0
  1 49  2  0
 48 50  1  0
 50 51  1  0
 50 52  1  1
 52 53  1  0
 52 54  1  0
 51 55  2  0
 51 56  1  0
 56 57  1  0
 56 58  1  0
 57 59  1  6
 57 60  1  0
 59 61  1  0
 61 62  1  0
 61 65  1  0
 60 63  1  0
 60 64  2  0
 63 66  1  0
 66 67  1  0
 66 68  1  1
 67 69  2  0
 67 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  1  1
 72 74  1  0
 72 75  2  0
 74 76  1  0
 74 77  1  0
 76  8  1  0
  8 78  2  0
 76 79  1  1
 79 80  1  0
 80 81  1  0
 80 82  1  0
  4 83  1  0
 27 84  2  0
 26 85  1  0
 85 35  1  0
M  END
> <activity_id>
18940819

> <molregno>
2407414

> <standard_relation>
=

> <pubmed_id>
30395703

> <chembl_id>
CHEMBL4536983

> <full_mwt>
1200.62

> <full_molformula>
C62H109N11O12

> <canonical_smiles>
C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

> <curated_values>
0.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   28.7609  -13.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7598  -14.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4678  -14.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1775  -14.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1746  -13.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4660  -12.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8858  -14.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5929  -14.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3012  -14.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2985  -15.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0028  -15.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7123  -15.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7129  -14.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0041  -14.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4191  -15.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1277  -15.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8327  -15.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5408  -15.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5431  -14.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8313  -14.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1261  -14.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2496  -14.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9958  -14.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5431  -13.8039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1351  -13.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3357  -13.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.3558  -13.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8287  -16.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1191  -16.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5345  -16.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0010  -16.5220    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.5916  -13.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0531  -12.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0529  -12.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3451  -11.6237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.7605  -11.6234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.0483  -11.2148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 14  1  0
 12 15  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 24 27  1  0
 17 28  1  0
 28 29  2  0
 28 30  1  0
 11 31  1  1
  8 32  2  0
  1 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <activity_id>
19142624

> <molregno>
2407878

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4537447

> <full_mwt>
520.48

> <full_molformula>
C25H24F4N4O4

> <canonical_smiles>
Cn1cnc(-c2ccc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c(C(N)=O)c2)c1

> <curated_values>
14.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   28.8081  -21.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5976  -20.4711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.0201  -21.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1147  -19.8066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0872  -20.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7969  -20.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7941  -19.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0854  -18.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3792  -20.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3804  -19.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5999  -19.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5029  -20.6278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5023  -21.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2065  -21.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9160  -21.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9167  -20.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2079  -20.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5002  -18.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4971  -18.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2033  -17.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7879  -17.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0813  -16.7723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2826  -16.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4926  -17.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9459  -18.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1989  -18.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9982  -19.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5440  -18.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2881  -17.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2975  -19.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11  4  1  0
  4  2  1  0
  2  9  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  6 12  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 25  2  0
 24 22  1  0
 22 23  2  0
 23 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
  4 30  1  0
M  END
> <activity_id>
19009015

> <molregno>
2408321

> <standard_relation>
=

> <pubmed_id>
32184965

> <chembl_id>
CHEMBL4537890

> <full_mwt>
428.47

> <full_molformula>
C19H20N6O4S

> <canonical_smiles>
CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2S1(=O)=O

> <curated_values>
17.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   27.9729  -27.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9718  -28.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3949  -27.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6822  -27.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3978  -28.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6869  -29.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0063  -29.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6690  -29.9065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8561  -29.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5193  -30.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1242  -31.1139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8363  -30.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8263  -29.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2154  -28.3582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.2363  -29.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0512  -28.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2285  -28.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4094  -29.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.8293  -30.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4653  -29.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0503  -29.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4590  -30.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2785  -30.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6875  -29.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2806  -29.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6861  -31.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0977  -31.9943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  6  9  1  0
  8  7  1  0
  7  5  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  7 13  1  0
  7 14  1  1
 13 15  1  0
 13 17  1  0
 15 21  1  0
 20 16  1  0
 16 17  1  0
 13 18  1  1
 15 19  1  1
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 26 27  3  0
 23 26  1  0
M  END
> <activity_id>
19013059

> <molregno>
2412255

> <standard_relation>
=

> <pubmed_id>
32292562

> <chembl_id>
CHEMBL4541824

> <full_mwt>
327.39

> <full_molformula>
C21H17N3O

> <canonical_smiles>
N#Cc1ccc2c(c1)[C@@H](O)[C@H]([C@H]1c3ccccc3-c3cncn31)CC2

> <curated_values>
1.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 44 49  0  0  0  0  0  0  0  0999 V2000
    5.0661  -10.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731   -9.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   -9.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3766  -11.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713  -11.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -8.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745   -9.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -8.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563   -7.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581   -9.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -9.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -9.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292  -10.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472  -10.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257   -8.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -8.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8498  -10.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380  -11.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2795  -10.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3288  -10.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6399   -9.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0663   -9.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -7.0540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1150   -8.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   -7.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3632   -7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8809   -8.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5858  -10.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2751  -10.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0712  -10.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894  -11.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962   -9.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1418   -8.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5858   -6.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -7.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209   -9.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5644   -7.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0821   -8.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9163   -9.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4340   -9.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1175   -9.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2681  -10.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7858  -10.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3 17  1  0
  4  5  1  0
  5 18  1  0
  6 11  2  0
 10  7  2  0
  7  8  1  0
  8  9  2  0
  9  6  1  0
 10 11  1  0
  1 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  3 15  1  0
 15 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
  9 24  1  0
 23 25  1  0
 16 26  1  0
 26 27  1  0
 27 28  1  0
 23 29  1  0
 23 30  1  1
 30 31  1  0
 30 32  2  0
 16 33  1  0
 26 34  1  0
 33 34  1  0
 27 35  1  1
 26 36  1  1
 16 37  1  6
 28 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 29  1  0
 43 44  2  0
M  END
> <activity_id>
19055783

> <molregno>
2413077

> <standard_relation>
=

> <pubmed_id>
31736296

> <chembl_id>
CHEMBL4542646

> <full_mwt>
595.14

> <full_molformula>
C33H39ClN2O6

> <canonical_smiles>
CN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O

> <curated_values>
2.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 40 45  0  0  0  0  0  0  0  0999 V2000
   10.4858  -20.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4858  -21.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1911  -21.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8963  -21.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8963  -20.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1911  -20.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1915  -19.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9008  -18.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9012  -18.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1929  -17.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829  -18.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860  -18.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6052  -20.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3117  -20.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6076  -19.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7769  -20.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7745  -19.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0704  -20.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3213  -20.3103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763  -20.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870  -21.6257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9857  -21.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570  -20.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5549  -20.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364  -20.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203  -20.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7287  -21.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459  -21.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060  -20.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027  -20.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863  -20.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722  -20.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805  -21.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956  -21.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578  -20.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541  -20.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405  -20.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244  -20.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280  -21.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478  -21.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5 13  1  6
 13 14  1  0
 13 15  2  0
  1 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 35 40  1  0
M  END
> <activity_id>
19142594

> <molregno>
2413803

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4543373

> <full_mwt>
539.6

> <full_molformula>
C29H29N7O4

> <canonical_smiles>
O=C(O)[C@@H]1CCCN(C(=O)n2cnc(-c3ccc(-c4cnc(N5CCOCC5)nc4)cc3)n2)[C@H]1c1ccccc1

> <curated_values>
7.9

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   26.4451   -6.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8496   -6.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5554   -6.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1509   -5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9814   -4.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5728   -3.9663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.1638   -4.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7319   -3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7307   -4.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4429   -5.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1567   -4.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1538   -3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4411   -3.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8641   -3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2837   -3.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9955   -3.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7053   -3.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7026   -2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9843   -2.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2774   -2.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9965   -4.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9784   -1.5079    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   25.0246   -3.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0254   -2.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3164   -3.9772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6091   -3.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7349   -6.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0242   -6.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4387   -2.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14  6  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 10  1  1  0
  1 27  1  0
 27 28  3  0
 13 29  1  0
M  END
> <activity_id>
19315967

> <molregno>
2414059

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4543629

> <full_mwt>
480.34

> <full_molformula>
C19H18BrN3O5S

> <canonical_smiles>
CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O

> <curated_values>
45.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   26.4451   -6.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8496   -6.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5554   -6.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1509   -5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9814   -4.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5728   -3.9663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.1638   -4.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7319   -3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7307   -4.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4429   -5.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1567   -4.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1538   -3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4411   -3.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8641   -3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2837   -3.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9955   -3.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7053   -3.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7026   -2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9843   -2.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2774   -2.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9965   -4.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9784   -1.5079    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   25.0246   -3.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0254   -2.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3164   -3.9772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6091   -3.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7349   -6.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0242   -6.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4387   -2.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  6  5  2  0
  7  6  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14  6  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 16 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 10  1  1  0
  1 27  1  0
 27 28  3  0
 13 29  1  0
M  END
> <activity_id>
19315967

> <molregno>
2414059

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4543629

> <full_mwt>
480.34

> <full_molformula>
C19H18BrN3O5S

> <canonical_smiles>
CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O

> <curated_values>
45.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   28.4765  -14.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4753  -15.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1834  -15.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8930  -15.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8902  -14.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1816  -13.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1791  -13.0376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8856  -12.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5945  -13.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8832  -11.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5399  -11.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2850  -10.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4678  -10.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2177  -11.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9854   -9.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   34.0773  -10.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3001  -10.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1236   -9.9302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.0325  -12.0242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2034  -12.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9811  -13.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5864  -12.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4086  -11.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6311  -11.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1550  -13.8697    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   35.4534  -10.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1832  -16.3094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 13 15  1  6
 11 16  1  6
 15 17  1  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 27  1  0
 29 33  1  0
 32 34  2  0
  3 35  1  0
M  END
> <activity_id>
19142580

> <molregno>
2414464

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4544036

> <full_mwt>
519.36

> <full_molformula>
C24H21Cl2FN4O4

> <canonical_smiles>
CO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3cc(Cl)ccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 34 38  0  0  0  0  0  0  0  0999 V2000
   34.6497  -20.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0721  -20.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2735  -20.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0516  -21.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6343  -21.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4307  -21.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4212  -19.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3051  -19.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1670  -18.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1658  -19.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8798  -19.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5954  -19.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5925  -18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8780  -18.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4533  -18.1910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.7397  -18.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0218  -18.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3104  -18.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0199  -19.8353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7376  -19.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0229  -17.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.8755  -17.3666    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   36.4498  -19.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7860  -18.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9896  -19.3446    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.1330  -20.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0180  -20.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2539  -21.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0340  -22.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.0138  -23.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5888  -23.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3879  -23.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6121  -22.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  8  2  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 20  1  0
 17 18  1  0
 18  8  1  0
  8 19  1  0
 19 20  1  0
 17 21  1  0
 14 22  1  0
 20 23  2  0
  7 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27  7  1  0
  4 28  1  0
 28 29  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <activity_id>
19439958

> <molregno>
2415492

> <standard_relation>
=

> <pubmed_id>
27774125

> <chembl_id>
CHEMBL4545064

> <full_mwt>
513.08

> <full_molformula>
C26H25ClN2O3S2

> <canonical_smiles>
O=C1NC(c2ccsc2)(c2cccc(NC3CCOCC3)c2)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
0.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
   34.4172  -15.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0086  -15.2535    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.5996  -15.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2948  -14.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5876  -15.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8751  -14.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8754  -14.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1620  -13.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4517  -14.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4545  -14.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7407  -15.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0286  -14.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0297  -14.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7389  -13.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3178  -13.6316    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.3164  -15.2759    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.5801  -13.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2891  -14.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5728  -12.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2768  -12.3807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.8573  -12.3934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.5682  -11.9723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.7184  -14.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4323  -15.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1421  -14.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4365  -16.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  2  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
  9 14  2  0
 13 15  1  0
 12 16  1  0
 17  7  1  0
 18 17  2  0
  4 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  2 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <activity_id>
19142614

> <molregno>
2416207

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4545779

> <full_mwt>
411.76

> <full_molformula>
C15H10ClF4NO4S

> <canonical_smiles>
CC(=O)NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(C(F)(F)F)c1

> <curated_values>
35.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
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   28.6884   -4.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4780   -3.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7355   -3.7599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7080   -4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4177   -4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4148   -3.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7062   -2.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0000   -4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0012   -3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2207   -3.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2187   -4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1237   -4.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   33.4087   -1.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   35.8197   -2.8143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6190   -2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1648   -2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9089   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9649   -5.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9183   -3.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5073   -4.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2792   -5.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9121   -5.1734    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.5352   -5.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2417   -5.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8263   -5.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9506   -5.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6571   -5.8142    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.9529   -4.5864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11  4  1  0
  4 12  1  0
 12  9  1  0
 13 14  1  0
 13 16  1  0
 14 36  1  0
 15 16  1  0
  6 13  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 24  2  0
 23 21  1  0
 21 22  2  0
 22 19  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 12 29  2  0
  4 30  1  0
 30 31  1  0
 31  2  1  0
  2 32  1  0
 31 33  1  1
 15 34  1  0
 34 35  1  0
 34 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
M  END
> <activity_id>
19009021

> <molregno>
2416326

> <standard_relation>
=

> <pubmed_id>
32184965

> <chembl_id>
CHEMBL4545898

> <full_mwt>
545.57

> <full_molformula>
C26H30F3N7O3

> <canonical_smiles>
CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)cc2C1=O

> <curated_values>
5.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.0148   -1.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275   -2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8359   -1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218   -2.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0126   -2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064   -2.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972   -2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -2.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -2.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0142   -4.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -6.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787   -1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095   -3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1373   -2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8434   -2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5546   -2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603   -2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2576   -1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5434   -1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406   -1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9632   -1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9693   -2.8178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  2  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 10 15  2  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 18 25  1  0
  9 26  1  1
  6 27  1  1
  2 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
 31 36  1  0
M  END
> <activity_id>
19142588

> <molregno>
2416973

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4546545

> <full_mwt>
493.62

> <full_molformula>
C30H36FNO4

> <canonical_smiles>
Cc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1F

> <curated_values>
4.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   24.1195  -11.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5322  -12.4147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.9407  -11.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3016  -14.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0112  -13.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0084  -12.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2998  -12.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5935  -13.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5947  -12.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8185  -12.5851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3376  -13.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8166  -13.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5629  -14.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7645  -14.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5107  -15.6261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0569  -16.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8600  -16.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1101  -15.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7196  -14.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4266  -13.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1350  -14.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1316  -14.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5472  -14.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5433  -14.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8352  -13.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8297  -12.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2451  -12.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8042  -17.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0049  -17.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4565  -16.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6603  -16.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4035  -17.5190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9494  -18.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7520  -17.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27  2  1  0
  2 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <activity_id>
19032117

> <molregno>
2420087

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4549659

> <full_mwt>
491.62

> <full_molformula>
C25H29N7O2S

> <canonical_smiles>
CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(NC4CCNCC4)nc3)c2c1

> <curated_values>
0.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   24.1195  -11.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5322  -12.4147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.9407  -11.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3016  -14.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0112  -13.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0084  -12.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2998  -12.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5935  -13.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5947  -12.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8185  -12.5851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3376  -13.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8166  -13.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5629  -14.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7645  -14.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5107  -15.6261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0569  -16.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8600  -16.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1101  -15.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7196  -14.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4266  -13.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1350  -14.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1316  -14.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8392  -15.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5472  -14.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8352  -13.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9494  -18.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7520  -17.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 27  2  1  0
  2 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END
> <activity_id>
19032117

> <molregno>
2420087

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4549659

> <full_mwt>
491.62

> <full_molformula>
C25H29N7O2S

> <canonical_smiles>
CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(NC4CCNCC4)nc3)c2c1

> <curated_values>
0.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   10.2506   -9.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495  -10.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575  -11.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6672  -10.6460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6644   -9.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9557   -9.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9573  -11.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2498  -12.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2492  -13.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9582  -14.3214    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3766  -13.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3792  -14.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0829  -13.0868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7919  -13.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8137  -14.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5970  -14.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0605  -13.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5636  -13.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9721  -12.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7884  -12.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1975  -11.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7895  -11.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9681  -11.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5627  -11.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9898  -15.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5650  -15.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8067  -15.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5414  -11.0545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3705   -9.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 19 28  1  0
 28 29  2  0
 28 30  1  0
  2 31  1  0
  5 32  1  0
M  END
> <activity_id>
18862539

> <molregno>
2420465

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL4550037

> <full_mwt>
467.32

> <full_molformula>
C22H16Cl2N6O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3nc(N)ccc3Cl)ccc2Cl)n(-c2ccccc2)n1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   10.2506   -9.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495  -10.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575  -11.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6672  -10.6460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6644   -9.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9557   -9.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9573  -11.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2498  -12.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2492  -13.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9574  -13.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6675  -13.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6646  -12.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9582  -14.3214    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3766  -13.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3792  -14.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0829  -13.0868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7919  -13.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8137  -14.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5970  -14.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0605  -13.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5636  -13.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9721  -12.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7884  -12.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1975  -11.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7895  -11.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9681  -11.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5627  -11.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9898  -15.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5650  -15.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8067  -15.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5414  -11.0545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3705   -9.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 19 28  1  0
 28 29  2  0
 28 30  1  0
  2 31  1  0
  5 32  1  0
M  END
> <activity_id>
18862539

> <molregno>
2420465

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL4550037

> <full_mwt>
467.32

> <full_molformula>
C22H16Cl2N6O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3nc(N)ccc3Cl)ccc2Cl)n(-c2ccccc2)n1

> <curated_values>
11.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$
 
     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
   23.7027  -11.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1154  -11.7915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.5238  -11.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0734  -12.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6648  -12.1918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.2558  -12.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8239  -12.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8227  -13.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5349  -13.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487  -13.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2458  -12.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5331  -11.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9561  -11.7893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3757  -11.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0875  -12.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7973  -11.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7946  -10.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0763  -10.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3694  -10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0885  -13.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0704   -9.7335    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   23.4084  -12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5347  -14.2581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.8269  -14.6665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2423  -14.6669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.5269  -15.0726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.8212  -13.8469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2368  -13.8427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.5058  -12.1899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.5307  -10.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  7  2  1  0
  2 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  0
 23 28  1  0
 16 29  1  0
 12 30  1  0
M  END
> <activity_id>
19315973

> <molregno>
2422463

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4552035

> <full_mwt>
582.77

> <full_molformula>
C13H10BrClF5NO6S3

> <canonical_smiles>
CS(=O)(=O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O

> <curated_values>
18.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
   23.7027  -11.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1154  -11.7915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.5238  -11.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0734  -12.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6648  -12.1918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.2558  -12.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8239  -12.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8227  -13.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5349  -13.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487  -13.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2458  -12.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5331  -11.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9561  -11.7893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3757  -11.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0875  -12.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7973  -11.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7946  -10.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0763  -10.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3694  -10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0885  -13.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0704   -9.7335    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   23.4084  -12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5347  -14.2581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.8269  -14.6665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2423  -14.6669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.5269  -15.0726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.8212  -13.8469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2368  -13.8427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.5058  -12.1899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.5307  -10.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13  5  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 15 20  1  0
 18 21  1  0
  7  2  1  0
  2 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 23 27  1  0
 23 28  1  0
 16 29  1  0
 12 30  1  0
M  END
> <activity_id>
19315973

> <molregno>
2422463

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4552035

> <full_mwt>
582.77

> <full_molformula>
C13H10BrClF5NO6S3

> <canonical_smiles>
CS(=O)(=O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O

> <curated_values>
18.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.4484  -15.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398  -14.9488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309  -15.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989  -14.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977  -15.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099  -16.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237  -15.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209  -14.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081  -14.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312  -14.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7507  -14.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4625  -14.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723  -14.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1697  -13.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4513  -13.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7444  -13.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4635  -15.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4454  -12.4905    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4916  -14.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924  -13.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835  -14.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762  -14.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097  -17.0151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9057  -13.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 12 17  1  0
 15 18  1  0
  4 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
  9 24  1  0
M  END
> <activity_id>
19315965

> <molregno>
2424238

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4553810

> <full_mwt>
435.68

> <full_molformula>
C14H12BrClN2O5S

> <canonical_smiles>
CNC(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O

> <curated_values>
16.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.4484  -15.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398  -14.9488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309  -15.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989  -14.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977  -15.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099  -16.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237  -15.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6209  -14.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081  -14.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312  -14.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7507  -14.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4625  -14.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723  -14.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1697  -13.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4513  -13.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7444  -13.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4635  -15.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4454  -12.4905    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4916  -14.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924  -13.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835  -14.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762  -14.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097  -17.0151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9057  -13.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 12 17  1  0
 15 18  1  0
  4 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
  9 24  1  0
M  END
> <activity_id>
19315965

> <molregno>
2424238

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4553810

> <full_mwt>
435.68

> <full_molformula>
C14H12BrClN2O5S

> <canonical_smiles>
CNC(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O

> <curated_values>
16.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.3155   -4.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -4.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028   -5.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7241   -5.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9785   -4.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -4.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -4.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -3.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430   -3.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -4.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -4.7009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262   -4.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331   -4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -4.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315   -5.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4494   -7.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -6.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -5.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0266   -2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6082   -2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6102   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042   -6.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8715   -6.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169   -6.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053   -6.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  1  2  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  9 10  2  0
  7  8  2  0
  6  7  1  0
  8  9  1  0
 10  6  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14  2  1  0
  6 16  1  0
  1 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 17 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
  4 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <activity_id>
19242636

> <molregno>
2425571

> <standard_relation>
=

> <pubmed_id>
31444087

> <chembl_id>
CHEMBL4555143

> <full_mwt>
433.54

> <full_molformula>
C22H23N7OS

> <canonical_smiles>
CC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)n(-c2ccccc2)n1

> <curated_values>
1.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   32.3781  -22.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1953  -22.7782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.7867  -22.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7920  -23.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6704  -24.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3800  -23.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3772  -22.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6686  -22.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9623  -23.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9635  -22.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1874  -22.5359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7064  -23.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1854  -23.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0884  -24.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5038  -24.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5005  -24.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2080  -25.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9160  -24.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9121  -24.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2040  -23.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9034  -22.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2089  -26.0510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.9317  -24.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1579  -24.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1567  -25.7041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9336  -25.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4148  -25.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1850  -26.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  6 14  1  0
 14  4  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20  2  1  0
  2 21  1  0
 17 22  1  0
 13 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 26 28  1  0
M  END
> <activity_id>
19032130

> <molregno>
2425870

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4555442

> <full_mwt>
399.45

> <full_molformula>
C19H18FN5O2S

> <canonical_smiles>
Cn1cc(-c2n[nH]c3ccc(NCc4cc(F)ccc4S(C)(=O)=O)cc23)cn1

> <curated_values>
15.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   32.3781  -22.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1953  -22.7782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.7867  -22.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7920  -23.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6704  -24.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3800  -23.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3772  -22.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6686  -22.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9623  -23.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9635  -22.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1874  -22.5359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7064  -23.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1854  -23.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0884  -24.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5038  -24.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5005  -24.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2080  -25.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9160  -24.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9121  -24.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2040  -23.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9034  -22.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2089  -26.0510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.9317  -24.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1579  -24.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1567  -25.7041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9336  -25.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4148  -25.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1850  -26.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  6 14  1  0
 14  4  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20  2  1  0
  2 21  1  0
 17 22  1  0
 13 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 26 28  1  0
M  END
> <activity_id>
19032130

> <molregno>
2425870

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4555442

> <full_mwt>
399.45

> <full_molformula>
C19H18FN5O2S

> <canonical_smiles>
Cn1cc(-c2n[nH]c3ccc(NCc4cc(F)ccc4S(C)(=O)=O)cc23)cn1

> <curated_values>
15.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 84 84  0  0  0  0  0  0  0  0999 V2000
   25.9931   -8.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6671   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3483   -8.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6671   -6.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8146   -4.4822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4953   -4.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1806   -4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8146   -7.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1361   -4.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4953   -3.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8146   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8146   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1361   -3.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1806   -5.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8616   -4.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5422   -4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8616   -3.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2209   -4.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2209   -5.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9058   -4.4822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5867   -4.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2610   -4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5867   -3.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2610   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9420   -3.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2610   -2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2610   -5.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5867   -0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9058   -0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6271   -4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3039   -4.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6271   -5.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9931   -4.4822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3039   -3.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9931   -5.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6671   -4.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6671   -5.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3483   -5.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0330   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7076   -8.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0330   -7.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3039   -8.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9931   -9.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6271   -8.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9420   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6271   -9.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9420   -9.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3039   -9.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9420   -7.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2610   -8.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5867   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2610   -9.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5867   -7.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9058   -8.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9058   -7.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9058   -6.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2209   -8.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9058   -9.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2209   -7.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5422   -8.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8616   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5422   -9.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8616   -7.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1806   -8.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4953   -8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8146   -8.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4953   -7.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1361   -8.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8146   -9.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1361   -7.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4617   -8.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4944   -6.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4669   -7.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4885   -6.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8220   -5.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1791   -5.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4544   -6.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8109   -2.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9461   -4.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  2  4  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  1
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7 14  2  0
  7 15  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  6
 16 19  1  0
 18 20  1  0
 18 21  1  0
 19 22  1  0
 19 23  2  0
 22 24  1  0
 25 22  1  1
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 26 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 35 36  1  0
 35 37  1  6
 36 38  1  0
 36 39  2  0
 38 40  1  0
 38 41  1  0
 40 42  1  0
 42  4  1  0
 42 43  2  0
  3 44  1  0
 44 45  1  0
 44 46  1  0
  1 47  1  0
  1 48  2  0
 47 49  1  0
 49 50  1  0
 49 51  1  1
 51 52  1  0
 51 53  1  0
 50 54  2  0
 50 55  1  0
 55 56  1  0
 55 57  1  0
 56 58  1  6
 56 59  1  0
 58 60  1  0
 60 61  1  0
 60 64  1  0
 59 62  1  0
 59 63  2  0
 62 65  1  0
 65 66  1  0
 65 67  1  1
 66 68  2  0
 66 69  1  0
 69 70  1  0
 70 71  1  0
 70 72  1  1
 71 73  1  0
 71 74  2  0
 73 75  1  0
 73 76  1  0
 75  8  1  0
  8 77  2  0
 75 78  1  1
 78 79  1  0
 79 80  1  0
 79 81  1  0
  4 82  1  0
 27 83  1  6
 26 84  1  0
 84 35  1  0
M  END
> <activity_id>
18940813

> <molregno>
2426317

> <standard_relation>
=

> <pubmed_id>
30395703

> <chembl_id>
CHEMBL4555889

> <full_mwt>
1188.61

> <full_molformula>
C61H109N11O12

> <canonical_smiles>
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

> <curated_values>
1.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 39 44  0  0  0  0  0  0  0  0999 V2000
    1.9274  -14.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198  -14.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095  -13.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669  -13.6529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395  -14.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492  -14.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463  -13.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377  -12.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0314  -14.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327  -13.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522  -12.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502  -14.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552  -14.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1545  -15.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588  -15.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5690  -14.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602  -14.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1525  -12.8335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494  -12.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8556  -11.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402  -11.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335  -10.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349  -10.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1448  -11.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5981  -11.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512  -12.7072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6505  -12.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1963  -12.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404  -11.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964  -15.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498  -13.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388  -14.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107  -15.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436  -15.0664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5666  -15.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2734  -15.7026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4816  -16.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714  -16.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0616  -15.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11  4  1  0
  4 12  1  0
 12  9  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 16 17  1  0
  6 13  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 25  2  0
 24 22  1  0
 22 23  2  0
 23 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 12 30  2  0
  4 31  1  0
 31 32  1  0
 32  2  1  0
  2 33  1  0
 32 34  1  1
 15 35  1  0
 16 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 36  1  0
M  END
> <activity_id>
19009022

> <molregno>
2426519

> <standard_relation>
=

> <pubmed_id>
32184965

> <chembl_id>
CHEMBL4556091

> <full_mwt>
535.62

> <full_molformula>
C28H34FN7O3

> <canonical_smiles>
CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(N4CCC4)CC3)cc2C1=O

> <curated_values>
0.1

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   14.9639   -3.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9628   -4.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6708   -4.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6690   -3.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3776   -3.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3765   -4.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0827   -4.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7946   -4.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7957   -3.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0850   -3.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5026   -3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2096   -3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2085   -1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5032   -2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5010   -4.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4973   -5.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9126   -4.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2062   -4.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0846   -2.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0804   -5.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9129   -5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2077   -6.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2074   -6.8552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.6208   -6.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6212   -6.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3283   -5.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3254   -6.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9136   -2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9135   -3.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6244   -3.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3399   -3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3400   -2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6246   -1.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2547   -4.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3741   -1.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6670   -2.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  2  0
 12 29  1  0
 28 13  1  0
 13 14  2  0
 14 11  1  0
  9 11  1  1
 15 16  2  0
 16 22  1  0
 21 17  1  0
 17 18  2  0
 18 15  1  0
  8 15  1  0
 10 19  1  6
  7 20  2  0
 21 22  2  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 28 29  2  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  2 34  1  0
 19 35  1  0
 35 36  2  0
 35 37  1  0
M  END
> <activity_id>
19173668

> <molregno>
2427801

> <standard_relation>
=

> <pubmed_id>
30655953

> <chembl_id>
CHEMBL4557373

> <full_mwt>
523.99

> <full_molformula>
C29H27ClFNO5

> <canonical_smiles>
CC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3[C@H](CC(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1Cl

> <curated_values>
18.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   17.9152  -11.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9140  -12.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6289  -13.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3453  -12.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3424  -11.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6271  -11.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0604  -13.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0617  -13.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7742  -12.6287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4893  -13.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4859  -13.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1962  -12.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6307  -14.2716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2007  -11.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4862  -11.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7675  -11.3921    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6234  -12.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3392  -13.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0494  -12.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0495  -11.7919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.3330  -11.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6167  -11.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3317  -10.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3400  -13.8548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6166  -13.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7645  -13.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  6
 20 28  1  6
 22 29  1  6
M  END
> <activity_id>
18920024

> <molregno>
2428098

> <standard_relation>
=

> <pubmed_id>
31549838

> <chembl_id>
CHEMBL4557670

> <full_mwt>
425.44

> <full_molformula>
C18H18F3N5O2S

> <canonical_smiles>
C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F

> <curated_values>
22.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 85 85  0  0  0  0  0  0  0  0999 V2000
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   12.6510   -8.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281   -9.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8893   -5.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0
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 30 31  2  0
 31 32  1  0
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 33 35  1  6
 35 40  1  0
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 36 39  1  0
 38 41  1  0
 41  4  1  0
 41 42  2  0
  3 43  1  0
 43 44  1  0
 43 45  1  0
  1 46  1  0
  1 47  2  0
 46 48  1  0
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 48 50  1  1
 50 51  1  0
 50 52  1  0
 49 53  2  0
 49 54  1  0
 54 55  1  0
 54 56  1  0
 55 57  1  6
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 57 59  1  0
 59 60  1  0
 59 63  1  0
 58 61  1  0
 58 62  2  0
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 69 70  1  0
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 74  8  1  0
  8 76  2  0
 74 77  1  1
 77 78  1  0
 78 79  1  0
 78 80  1  0
  4 81  1  0
 25 82  1  6
 24 83  1  0
 83 33  1  0
 19 82  1  0
 19 84  2  0
 22 85  1  0
M  END
> <activity_id>
18940820

> <molregno>
2431020

> <standard_relation>
=

> <pubmed_id>
30395703

> <chembl_id>
CHEMBL4560592

> <full_mwt>
1202.63

> <full_molformula>
C62H111N11O12

> <canonical_smiles>
C/C=C/C[C@@H](C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]1NC

> <curated_values>
0.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
   21.4115  -17.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1255  -18.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1244  -17.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6441  -18.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8228  -18.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4133  -19.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8312  -20.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2997  -19.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  2  4  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10 11  1  0
  6 11  1  0
 10 12  1  6
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  1
  5 19  2  0
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 20 21  1  0
 22 21  2  0
 22  2  1  0
 23 22  1  0
 24 23  1  0
 25 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 27 34  2  0
M  END
> <activity_id>
19142595

> <molregno>
2434101

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4563673

> <full_mwt>
469.59

> <full_molformula>
C24H35N7O3

> <canonical_smiles>
COCCCN1C[C@H](C)N(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)C[C@H]1C

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.1571  -28.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1560  -28.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5708  -28.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8622  -27.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2748  -27.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809  -27.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638  -30.1638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514  -27.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525  -26.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455  -26.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328  -26.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398  -27.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473  -28.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606  -27.9739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720  -27.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493  -26.6447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548  -27.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  3  0
  3  9  1  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14 13  1  0
 14 15  2  0
 15 10  1  0
 16 14  1  0
 17 16  2  0
 18 17  1  0
 13 18  1  0
 17 19  1  0
M  END
> <activity_id>
19142585

> <molregno>
2434322

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4563894

> <full_mwt>
268.32

> <full_molformula>
C15H9FN2S

> <canonical_smiles>
Cc1nc2cc(-c3cc(F)cc(C#N)c3)ccc2s1

> <curated_values>
34.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 39 44  0  0  0  0  0  0  0  0999 V2000
   27.6194  -13.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4118  -14.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2015  -13.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4589  -13.3763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4315  -14.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1411  -13.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1383  -12.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4297  -12.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7234  -13.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7247  -12.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.8472  -14.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   33.1322  -11.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.3425  -12.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8883  -11.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6324  -11.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6884  -14.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6418  -13.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2308  -14.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0027  -14.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6356  -14.7899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.2586  -15.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9654  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1736  -16.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9634  -16.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.7536  -15.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11  4  1  0
  4 12  1  0
 12  9  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 16 17  1  0
  6 13  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 25  2  0
 24 22  1  0
 22 23  2  0
 23 20  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 12 30  2  0
  4 31  1  0
 31 32  1  0
 32  2  1  0
  2 33  1  0
 32 34  1  1
 15 35  1  0
 16 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 36  1  0
M  END
> <activity_id>
19009024

> <molregno>
2436859

> <standard_relation>
=

> <pubmed_id>
32184965

> <chembl_id>
CHEMBL4566431

> <full_mwt>
537.6

> <full_molformula>
C27H32FN7O4

> <canonical_smiles>
CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(C4COC4)CC3)cc2C1=O

> <curated_values>
0.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   42.8241  -22.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.6413  -22.2953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   43.2327  -21.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.2381  -23.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1164  -23.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8260  -23.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8232  -22.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1146  -21.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4083  -23.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4096  -22.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6334  -22.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1524  -22.7129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6314  -23.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5344  -23.5301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.9498  -23.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9465  -24.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6540  -24.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3620  -24.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.3796  -25.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8608  -24.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6311  -26.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  6 14  1  0
 14  4  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20  2  1  0
  2 21  1  0
 17 22  1  0
 13 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 26 28  1  0
M  END
> <activity_id>
19032131

> <molregno>
2436942

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4566514

> <full_mwt>
399.45

> <full_molformula>
C19H18FN5O2S

> <canonical_smiles>
Cn1ccc(-c2n[nH]c3ccc(NCc4cc(F)ccc4S(C)(=O)=O)cc23)n1

> <curated_values>
34.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   43.6413  -22.2953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   43.2327  -21.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.2381  -23.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1164  -23.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8260  -23.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8232  -22.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1146  -21.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4083  -23.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4096  -22.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6334  -22.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   44.3494  -21.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6549  -25.5681    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.3777  -24.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6039  -24.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6027  -25.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3796  -25.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8608  -24.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6311  -26.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  6 14  1  0
 14  4  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20  2  1  0
  2 21  1  0
 17 22  1  0
 13 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
 26 28  1  0
M  END
> <activity_id>
19032131

> <molregno>
2436942

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4566514

> <full_mwt>
399.45

> <full_molformula>
C19H18FN5O2S

> <canonical_smiles>
Cn1ccc(-c2n[nH]c3ccc(NCc4cc(F)ccc4S(C)(=O)=O)cc23)n1

> <curated_values>
34.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 11 12  2  0
 11 15  1  0
 12 13  1  0
 13  2  1  0
  2 14  1  0
 14 15  1  0
 12 16  1  0
  9 17  1  0
 15 18  2  0
  3 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  3  1  0
  1 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  1  1  0
M  END
> <activity_id>
19439956

> <molregno>
2437312

> <standard_relation>
=

> <pubmed_id>
27774125

> <chembl_id>
CHEMBL4566884

> <full_mwt>
407.92

> <full_molformula>
C23H18ClNO2S

> <canonical_smiles>
O=C1NC(c2ccccc2)(c2ccccc2)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
9.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   18.1022  -20.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8105  -19.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8058  -19.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0967  -18.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5110  -18.6898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5187  -21.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2239  -21.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6847  -19.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0932  -20.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9130  -20.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 24  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 12 14  2  0
 13 18  2  0
 17 15  1  0
 15 16  2  0
 16 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 26 28  1  0
M  END
> <activity_id>
19064672

> <molregno>
2439295

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4568867

> <full_mwt>
465.54

> <full_molformula>
C22H23N7O3S

> <canonical_smiles>
O=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCOCC1)c1cnn2cccnc12

> <curated_values>
12.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
   18.1022  -20.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8105  -19.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8058  -19.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0967  -18.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5110  -18.6898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5033  -17.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2180  -18.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0148  -18.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6140  -18.8588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3181  -19.5233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9096  -18.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0960  -18.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6847  -19.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0932  -20.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9130  -20.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 24  1  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 12 14  2  0
 13 18  2  0
 17 15  1  0
 15 16  2  0
 16 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 26 28  1  0
M  END
> <activity_id>
19064672

> <molregno>
2439295

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4568867

> <full_mwt>
465.54

> <full_molformula>
C22H23N7O3S

> <canonical_smiles>
O=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCOCC1)c1cnn2cccnc12

> <curated_values>
12.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 41 46  0  0  0  0  0  0  0  0999 V2000
   24.4538  -15.6628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6366  -15.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0452  -16.3705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2967  -13.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0891  -13.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8788  -12.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1363  -13.0379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1088  -13.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8185  -13.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8156  -12.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1070  -12.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4007  -13.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6195  -13.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2281  -15.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9383  -13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2295  -13.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5218  -12.2186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5187  -11.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8095  -10.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1029  -10.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5141  -10.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9674  -11.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2205  -12.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0198  -12.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5656  -11.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3097  -10.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3657  -14.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6800  -14.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3129  -14.4515    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9359  -14.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6427  -15.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8509  -15.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4309  -14.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  6  5  1  0
 12  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 13  1  0
 12 13  2  0
 13 14  1  0
 14  7  1  0
  7 15  1  0
 15 12  1  0
 16 17  1  0
 16 20  1  0
 17 18  1  0
 19 20  1  0
  9 16  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 28  2  0
 27 25  1  0
 25 26  2  0
 26 23  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 15 33  2  0
  7 34  1  0
 34 35  1  0
 35  5  1  0
  5 36  1  0
 35 37  1  1
 18 38  1  0
 19 38  1  0
 38 39  1  0
 39 40  1  0
 40  2  1  0
  2 41  1  0
 41 39  1  0
M  END
> <activity_id>
19009023

> <molregno>
2439322

> <standard_relation>
=

> <pubmed_id>
32184965

> <chembl_id>
CHEMBL4568894

> <full_mwt>
571.6

> <full_molformula>
C28H32F3N7O3

> <canonical_smiles>
CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(N4CC(F)(F)C4)CC3)cc2C1=O

> <curated_values>
16.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   33.0220  -20.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6134  -20.1037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.2044  -20.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.7713  -20.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4834  -21.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1972  -20.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1944  -20.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4816  -19.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4792  -18.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9047  -19.7012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3242  -19.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0360  -20.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4755  -22.9845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.1853  -21.7546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  8 11  1  0
 11  2  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 13 19  1  0
  6 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  1  0
 20 25  1  0
M  END
> <activity_id>
19315961

> <molregno>
2440173

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4569742

> <full_mwt>
470.24

> <full_molformula>
C12H9BrF5NO4S2

> <canonical_smiles>
O=S(=O)(Nc1cc(S(F)(F)(F)(F)F)ccc1O)c1cc(Br)ccc1O

> <curated_values>
14.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   33.0220  -20.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6134  -20.1037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.2044  -20.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4816  -19.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4792  -18.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9047  -19.7012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3242  -19.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0360  -20.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7458  -19.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.0248  -18.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3180  -18.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0189  -17.6454    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   34.0371  -20.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4832  -22.1700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.7754  -22.5784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.1908  -22.5788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.6939  -21.9583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.4755  -22.9845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.1853  -21.7546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  8 11  1  0
 11  2  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 13 19  1  0
  6 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 20 24  1  0
 20 25  1  0
M  END
> <activity_id>
19315961

> <molregno>
2440173

> <standard_relation>
=

> <pubmed_id>
31724864

> <chembl_id>
CHEMBL4569742

> <full_mwt>
470.24

> <full_molformula>
C12H9BrF5NO4S2

> <canonical_smiles>
O=S(=O)(Nc1cc(S(F)(F)(F)(F)F)ccc1O)c1cc(Br)ccc1O

> <curated_values>
14.7

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 80 80  0  0  0  0  0  0  0  0999 V2000
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   40.6006   -8.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2777   -8.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6006   -6.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   33.1513   -4.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7894   -7.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1150   -4.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4701   -3.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7894   -2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.6006   -5.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.5689   -9.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8879   -9.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2416   -9.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8879   -7.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.5408   -8.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2111   -9.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5408   -7.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.1792   -8.2598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8599   -9.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.8282   -8.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5046   -9.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8282   -7.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1513   -8.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4701   -8.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7894   -8.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4701   -7.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1150   -8.2598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7894   -9.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1150   -7.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.4692   -6.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8092   -5.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1581   -5.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3838   -6.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8920   -4.0568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9160   -3.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2083   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  2  4  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  5  9  1  0
  6 10  1  1
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7 14  2  0
  7 15  1  0
 15 16  1  0
 15 17  1  0
 16 18  1  6
 16 19  1  0
 18 20  1  0
 19 21  1  0
 19 22  2  0
 21 23  1  0
 24 21  1  1
 24 25  1  0
 24 26  1  0
 26 27  1  0
 25 28  2  0
 29 30  1  0
 29 31  1  6
 31 36  1  0
 30 32  1  0
 30 33  2  0
 32 34  1  0
 32 35  1  0
 34 37  1  0
 37  4  1  0
 37 38  2  0
  3 39  1  0
 39 40  1  0
 39 41  1  0
  1 42  1  0
  1 43  2  0
 42 44  1  0
 44 45  1  0
 44 46  1  1
 46 47  1  0
 46 48  1  0
 45 49  2  0
 45 50  1  0
 50 51  1  0
 50 52  1  0
 51 53  1  6
 51 54  1  0
 53 55  1  0
 55 56  1  0
 55 59  1  0
 54 57  1  0
 54 58  2  0
 57 60  1  0
 60 61  1  0
 60 62  1  1
 61 63  2  0
 61 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  1
 66 68  1  0
 66 69  2  0
 68 70  1  0
 68 71  1  0
 70  8  1  0
  8 72  2  0
 70 73  1  1
 73 74  1  0
 74 75  1  0
 74 76  1  0
  4 77  1  0
 25 78  1  0
 78 29  1  0
 27 79  1  0
 27 80  1  0
M  END
> <activity_id>
18940814

> <molregno>
2442439

> <standard_relation>
=

> <pubmed_id>
30395703

> <chembl_id>
CHEMBL4572008

> <full_mwt>
1132.54

> <full_molformula>
C58H105N11O11

> <canonical_smiles>
CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O

> <curated_values>
2.7

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   17.4819  -23.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4808  -24.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1956  -24.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9121  -24.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9093  -23.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1938  -22.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6221  -22.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3382  -23.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6191  -22.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6272  -24.5092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.0510  -22.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8053  -23.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3550  -22.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9399  -21.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1335  -22.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7695  -22.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7706  -22.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0570  -21.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3416  -22.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3444  -22.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0588  -23.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2725  -21.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0926  -21.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7850  -20.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9794  -23.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3669  -24.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9399  -25.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7623  -24.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7661  -24.5102    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 16  1  0
 18 22  1  0
 14 23  1  0
 23 24  1  0
 23 25  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 12 26  1  0
  2 32  1  0
M  END
> <activity_id>
18862538

> <molregno>
2446134

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL4575703

> <full_mwt>
467.32

> <full_molformula>
C22H16Cl2N6O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3cccc(N)n3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
11.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   17.4819  -23.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4808  -24.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1956  -24.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9121  -24.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9093  -23.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1938  -22.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6221  -22.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3382  -23.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6191  -22.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6272  -24.5092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.0510  -22.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8053  -23.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3550  -22.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9399  -21.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1335  -22.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7695  -22.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7706  -22.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0570  -21.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3416  -22.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3444  -22.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0588  -23.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0572  -20.7953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2725  -21.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0926  -21.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7850  -20.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9794  -23.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3669  -24.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5414  -25.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3278  -25.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9399  -25.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7623  -24.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7661  -24.5102    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 16  1  0
 18 22  1  0
 14 23  1  0
 23 24  1  0
 23 25  2  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 12 26  1  0
  2 32  1  0
M  END
> <activity_id>
18862538

> <molregno>
2446134

> <standard_relation>
=

> <pubmed_id>
29672039

> <chembl_id>
CHEMBL4575703

> <full_mwt>
467.32

> <full_molformula>
C22H16Cl2N6O2

> <canonical_smiles>
NC(=O)c1cc(NC(=O)c2cc(-c3cccc(N)n3)c(Cl)cc2Cl)n(-c2ccccc2)n1

> <curated_values>
11.0

> <curated_units>
Ucm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$
 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   12.3134  -17.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7299  -18.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1421  -17.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7258  -19.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1485  -19.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1436  -18.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2901  -20.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5725  -19.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0133  -19.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  5  2  1  6
 23  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 24  1  0
  8 10  1  0
  7 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 13 18  2  0
 17 15  1  0
 15 16  2  0
 16 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 23 24  2  0
 24 25  1  0
 25  5  1  0
  5 26  1  0
 26 23  1  0
 11 27  1  0
 11 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  2 32  1  0
M  END
> <activity_id>
19064685

> <molregno>
2446572

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4576141

> <full_mwt>
437.5

> <full_molformula>
C23H27N5O4

> <canonical_smiles>
CC(C)(O)[C@]1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   12.3134  -17.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7299  -18.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1421  -17.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7258  -19.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4423  -19.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1436  -18.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8643  -19.9029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8504  -17.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3825  -18.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9278  -17.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2901  -20.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0133  -19.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
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 23  6  1  0
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 17 15  1  0
 15 16  2  0
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 25  5  1  0
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 26 23  1  0
 11 27  1  0
 11 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  2 32  1  0
M  END
> <activity_id>
19064685

> <molregno>
2446572

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4576141

> <full_mwt>
437.5

> <full_molformula>
C23H27N5O4

> <canonical_smiles>
CC(C)(O)[C@]1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1

> <curated_values>
21.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
    5.1350   -8.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -7.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9159   -9.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  8  2  1  0
  7  8  1  0
  9 10  2  0
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 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  9 15  1  0
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 18  8  1  0
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 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
M  END
> <activity_id>
19439959

> <molregno>
2447148

> <standard_relation>
=

> <pubmed_id>
27774125

> <chembl_id>
CHEMBL4576717

> <full_mwt>
523.05

> <full_molformula>
C27H20ClFN2O2S2

> <canonical_smiles>
O=C1NC(c2ccsc2)(c2cccc(Nc3ccc(F)cc3)c2)CC(O)=C1Sc1ccccc1Cl

> <curated_values>
1.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 45 50  0  0  0  0  0  0  0  0999 V2000
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    3.3038   -4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -5.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -5.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007   -3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -3.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -5.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249   -6.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129   -6.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9545   -6.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038   -5.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148   -4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288   -2.2080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2361   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0381   -2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5558   -3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712   -4.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2607   -1.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459   -2.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9959   -4.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2394   -2.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7571   -3.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5912   -4.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1089   -4.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7925   -4.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0601   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -4.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9432   -5.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1960   -5.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4747   -5.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8732   -4.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9501   -5.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644   -6.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7462   -5.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3 17  1  0
  4  5  1  0
  5 18  1  0
  6 11  2  0
 10  7  2  0
  7  8  1  0
  8  9  2  0
  9  6  1  0
 10 11  1  0
  1 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  3 15  1  0
 15 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  9 23  1  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 16 27  1  0
 24 28  1  0
 27 28  1  0
 25 29  1  1
 24 30  1  1
 16 31  1  6
 26 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 29 37  1  0
 21 38  1  0
 38 40  1  0
 35 39  1  0
 39 40  1  0
 39 41  2  0
 38 42  1  0
 38 43  1  1
 43 44  2  0
 43 45  1  0
M  END
> <activity_id>
19055837

> <molregno>
2447810

> <standard_relation>
=

> <pubmed_id>
31736296

> <chembl_id>
CHEMBL4577379

> <full_mwt>
609.16

> <full_molformula>
C34H41ClN2O6

> <canonical_smiles>
CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(C(=O)O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3

> <curated_values>
4.5

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.1083   -1.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250   -2.1708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373   -1.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -3.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747   -3.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3912   -3.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3883   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012   -2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8173   -2.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8177   -3.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296   -3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2450   -3.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2439   -2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1036   -3.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -3.8351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324   -3.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -3.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -4.6553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288   -5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477   -4.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985   -5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -4.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -5.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705   -1.3581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9580   -2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6711   -2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3846   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3844   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6646   -0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9539   -1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 12 16  1  6
  5 17  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
  9 26  1  0
 15 27  1  1
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
19479028

> <molregno>
2450142

> <standard_relation>
=

> <pubmed_id>
27524313

> <chembl_id>
CHEMBL4579711

> <full_mwt>
459.59

> <full_molformula>
C24H30FN3O3S

> <canonical_smiles>
CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1

> <curated_values>
24.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.1083   -1.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250   -2.1708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373   -1.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -3.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747   -3.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3912   -3.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3883   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729   -2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012   -2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8173   -2.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8177   -3.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296   -3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2450   -3.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2439   -2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1036   -3.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -3.8351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324   -3.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -3.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -4.6553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288   -5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477   -4.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985   -5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -4.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -5.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705   -1.3581    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9580   -2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6711   -2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3846   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3844   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6646   -0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9539   -1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11  2  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 12 16  1  6
  5 17  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
  9 26  1  0
 15 27  1  1
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <activity_id>
19479028

> <molregno>
2450142

> <standard_relation>
=

> <pubmed_id>
27524313

> <chembl_id>
CHEMBL4579711

> <full_mwt>
459.59

> <full_molformula>
C24H30FN3O3S

> <canonical_smiles>
CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1

> <curated_values>
24.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    2.8752  -21.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003  -21.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655  -23.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642  -24.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792  -24.7461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956  -24.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928  -23.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773  -23.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108  -24.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748  -22.2679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883  -21.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879  -21.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740  -20.6244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2746  -19.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894  -19.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604  -19.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480  -18.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348  -19.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507  -23.0933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202  -23.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246  -24.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058  -24.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842  -23.9137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1986  -23.2531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5093  -23.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003  -20.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418  -20.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  9 23  1  0
 19 18  1  0
 20 19  1  0
 18 20  1  0
  1 14  1  0
  2 12  1  0
  3 21  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 22  2  0
 25 27  1  0
 12 28  1  6
 14 29  1  1
M  END
> <activity_id>
19292280

> <molregno>
2451416

> <standard_relation>
=

> <pubmed_id>
30113844

> <chembl_id>
CHEMBL4580985

> <full_mwt>
371.42

> <full_molformula>
C18H22FN7O

> <canonical_smiles>
Cn1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cn1

> <curated_values>
5.6

> <curated_units>
10^-6cm/s

> <curated_cell_line>
RRCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    2.8752  -21.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003  -21.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655  -23.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642  -24.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792  -24.7461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956  -24.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928  -23.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773  -23.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2748  -22.2679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2740  -20.6244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589  -21.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577  -21.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746  -19.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894  -19.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1480  -18.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4202  -23.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246  -24.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058  -24.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842  -23.9137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7003  -20.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418  -20.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  9 23  1  0
 19 18  1  0
 20 19  1  0
 18 20  1  0
  1 14  1  0
  2 12  1  0
  3 21  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 22  2  0
 25 27  1  0
 12 28  1  6
 14 29  1  1
M  END
> <activity_id>
19292280

> <molregno>
2451416

> <standard_relation>
=

> <pubmed_id>
30113844

> <chembl_id>
CHEMBL4580985

> <full_mwt>
371.42

> <full_molformula>
C18H22FN7O

> <canonical_smiles>
Cn1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cn1

> <curated_values>
5.6

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
RRCK

> <manually_curated>


$$$$
 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   33.8900  -21.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6012  -22.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2951  -21.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.1623  -21.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8635  -19.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1548  -19.5899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.4491  -20.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4520  -20.8219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0436  -21.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0425  -22.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7505  -22.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4602  -22.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.6334  -21.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7395  -19.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1685  -22.8656    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.3358  -21.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   27.5082  -20.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5111  -21.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2186  -21.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7999  -20.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0928  -20.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3845  -20.0084    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  1  1  0
  7 11  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16  7  1  0
  7 18  1  6
 10 19  1  0
 15 20  1  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 23  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <activity_id>
18847509

> <molregno>
2453771

> <standard_relation>
=

> <pubmed_id>
31021626

> <chembl_id>
CHEMBL4583340

> <full_mwt>
463.51

> <full_molformula>
C21H23F2N5O3S

> <canonical_smiles>
C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCOCC2

> <curated_values>
21.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   17.3068   -4.3507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0121   -4.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7215   -4.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7215   -3.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0121   -3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1451   -3.5336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8582   -3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8557   -2.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5653   -1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2809   -2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5700   -3.5356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8831   -4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7988   -3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1353   -4.6904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7646   -2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851   -2.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4097   -2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
  9 14  2  0
 12 15  1  0
  7 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 21 20  2  0
 21 22  1  0
 22 18  1  0
 23 21  1  0
 24 23  2  0
 25 24  1  0
 26 25  2  0
 20 26  1  0
 19 27  1  0
M  END
> <activity_id>
19142576

> <molregno>
2453827

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4583396

> <full_mwt>
380.52

> <full_molformula>
C21H24N4OS

> <canonical_smiles>
Cc1ccc(NC(=O)N2CCN(Cc3sc4ccccc4c3C)CC2)nc1

> <curated_values>
25.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.5733   -6.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2802   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784   -5.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870   -6.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877   -6.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6963   -7.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4045   -6.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1050   -5.6643    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   10.8152   -6.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1000   -4.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
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 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
19005999

> <molregno>
2455076

> <standard_relation>
=

> <pubmed_id>
32057241

> <chembl_id>
CHEMBL4584645

> <full_mwt>
388.28

> <full_molformula>
C23H25BN2O3

> <canonical_smiles>
NCc1cccc(C2CCN(C(=O)c3cccc4ccc(B(O)O)cc34)CC2)c1

> <curated_values>
0.28

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    7.2802   -7.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784   -5.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870   -6.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4045   -6.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
19005999

> <molregno>
2455076

> <standard_relation>
=

> <pubmed_id>
32057241

> <chembl_id>
CHEMBL4584645

> <full_mwt>
388.28

> <full_molformula>
C23H25BN2O3

> <canonical_smiles>
NCc1cccc(C2CCN(C(=O)c3cccc4ccc(B(O)O)cc34)CC2)c1

> <curated_values>
0.28

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    2.0801   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0065   -6.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 21  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 22  1  0
  6  8  1  0
  5  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 11 16  2  0
 15 13  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  2  0
 22 23  1  0
 23  2  1  0
  2 24  1  0
 24 21  1  0
  9 25  1  0
  9 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <activity_id>
19064680

> <molregno>
2455251

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4584820

> <full_mwt>
436.52

> <full_molformula>
C23H28N6O3

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CCO)CC3)cc2O1

> <curated_values>
8.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.3702   -4.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532   -4.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614   -4.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567   -3.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -3.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619   -3.3530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707   -4.9939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569   -2.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1621   -2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -2.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2473   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467   -4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5680   -4.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5911   -6.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -5.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0065   -6.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 21  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 22  1  0
  6  8  1  0
  5  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 11 16  2  0
 15 13  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  2  0
 22 23  1  0
 23  2  1  0
  2 24  1  0
 24 21  1  0
  9 25  1  0
  9 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
M  END
> <activity_id>
19064680

> <molregno>
2455251

> <standard_relation>
=

> <pubmed_id>
31082230

> <chembl_id>
CHEMBL4584820

> <full_mwt>
436.52

> <full_molformula>
C23H28N6O3

> <canonical_smiles>
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CCO)CC3)cc2O1

> <curated_values>
8.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 44 50  0  0  0  0  0  0  0  0999 V2000
    7.9827   -6.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569   -6.6689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698   -7.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8770   -4.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8759   -5.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5913   -5.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5895   -4.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3056   -4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3104   -5.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0987   -5.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5811   -5.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0909   -4.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415   -3.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1482   -3.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3988   -2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853   -2.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4048   -5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8214   -5.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464   -5.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0559   -4.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6344   -4.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8107   -4.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1639   -4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1650   -3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506   -2.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4523   -4.6044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0203   -2.9548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -3.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8615   -5.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7070   -4.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -6.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755   -6.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4456   -5.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443   -7.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8817   -4.9874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 11 17  1  0
 23 24  2  0
 24 25  1  0
 25 28  2  0
 27 26  2  0
 26 23  1  0
  4 23  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 32  1  0
 31 27  1  0
 31 32  1  0
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 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 39 40  1  0
  5 41  1  0
 41 42  1  0
 41  2  1  0
  2 43  1  0
 20 44  1  0
M  END
> <activity_id>
18882031

> <molregno>
2460493

> <standard_relation>
=

> <pubmed_id>
30389294

> <chembl_id>
CHEMBL4590062

> <full_mwt>
611.63

> <full_molformula>
C32H23F2N5O4S

> <canonical_smiles>
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12

> <curated_values>
10.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   19.9950   -3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9939   -3.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4129   -3.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7042   -2.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4157   -3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7089   -4.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0242   -4.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6911   -5.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8781   -5.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5372   -5.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1421   -6.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8542   -6.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8442   -4.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2334   -3.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2584   -5.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0732   -3.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2506   -3.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4315   -5.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8473   -5.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4855   -4.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6141   -5.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3664   -5.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2867   -4.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  6  9  1  0
  8  7  1  0
  7  5  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  7 13  1  0
  7 14  1  1
 13 15  1  0
 13 17  1  0
 15 21  1  0
 20 16  1  0
 16 17  1  0
 13 18  1  1
 15 19  1  1
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
M  END
> <activity_id>
19013060

> <molregno>
2461220

> <standard_relation>
=

> <pubmed_id>
32292562

> <chembl_id>
CHEMBL4590789

> <full_mwt>
294.31

> <full_molformula>
C16H14N4O2

> <canonical_smiles>
O[C@@H]1c2nonc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21

> <curated_values>
23.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
   31.2004   -5.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1993   -6.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9073   -6.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6170   -6.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6142   -5.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9055   -4.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9003   -4.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6084   -3.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6063   -2.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8968   -2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1880   -2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1936   -3.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8933   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5993   -1.2836    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.1839   -1.2897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.8870   -0.8750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.3203   -4.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.7357   -4.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3172   -4.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4434   -5.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1491   -4.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1464   -4.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4322   -3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7295   -4.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8521   -3.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5618   -4.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2675   -3.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5660   -4.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   34.7373   -6.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.1537   -7.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8599   -6.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  7  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 21 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
M  END
> <activity_id>
19142620

> <molregno>
2461237

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4590806

> <full_mwt>
470.45

> <full_molformula>
C25H21F3N2O4

> <canonical_smiles>
CN(C)C(=O)c1cc(CC(=O)O)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1

> <curated_values>
1.4

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   19.8850  -23.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7022  -23.1496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2936  -22.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2989  -23.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1773  -24.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8869  -23.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8841  -23.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1755  -22.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4692  -23.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704  -23.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2132  -23.5672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6923  -24.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5953  -24.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0107  -24.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0073  -25.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4229  -25.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4190  -24.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7109  -23.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4103  -22.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7157  -26.4224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3864  -25.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9326  -26.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7357  -26.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9858  -25.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  6 14  1  0
 14  4  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20  2  1  0
  2 21  1  0
 17 22  1  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <activity_id>
19032129

> <molregno>
2461470

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4591039

> <full_mwt>
396.45

> <full_molformula>
C20H17FN4O2S

> <canonical_smiles>
CS(=O)(=O)c1ccc(F)cc1CNc1ccc2[nH]nc(-c3ccccn3)c2c1

> <curated_values>
73.2

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   19.8850  -23.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7022  -23.1496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2936  -22.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2989  -23.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1773  -24.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8869  -23.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8841  -23.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1755  -22.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4692  -23.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704  -23.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6942  -22.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2132  -23.5672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6923  -24.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5953  -24.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0107  -24.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0073  -25.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7148  -25.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4229  -25.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4190  -24.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7109  -23.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4103  -22.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7157  -26.4224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4386  -25.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6402  -25.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3864  -25.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9326  -26.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7357  -26.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9858  -25.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  6 14  1  0
 14  4  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20  2  1  0
  2 21  1  0
 17 22  1  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <activity_id>
19032129

> <molregno>
2461470

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4591039

> <full_mwt>
396.45

> <full_molformula>
C20H17FN4O2S

> <canonical_smiles>
CS(=O)(=O)c1ccc(F)cc1CNc1ccc2[nH]nc(-c3ccccn3)c2c1

> <curated_values>
73.2

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.2884   -4.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9981   -3.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952   -2.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2866   -2.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -3.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816   -2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3244   -3.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034   -4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7064   -4.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1218   -4.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5301   -4.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9939   -7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -8.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -8.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850   -8.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -7.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7077   -4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
 14 15  2  0
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 27 28  1  0
 28 29  1  0
 13 24  1  0
 16 30  1  0
M  END
> <activity_id>
19032122

> <molregno>
2462230

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4591799

> <full_mwt>
398.51

> <full_molformula>
C24H26N6

> <canonical_smiles>
CN(Cc1ccccc1)c1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1

> <curated_values>
7.3

> <curated_units>
10^-6cm/s

> <curated_cell_line>
MDCK

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.2884   -4.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9981   -3.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952   -2.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2866   -2.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -3.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816   -2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8469   -6.1618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5301   -4.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8220   -3.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946   -7.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -8.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -8.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850   -8.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -7.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7077   -4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 24  1  0
 16 30  1  0
M  END
> <activity_id>
19032122

> <molregno>
2462230

> <standard_relation>
=

> <pubmed_id>
31235262

> <chembl_id>
CHEMBL4591799

> <full_mwt>
398.51

> <full_molformula>
C24H26N6

> <canonical_smiles>
CN(Cc1ccccc1)c1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1

> <curated_values>
7.3

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   31.8896  -25.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8884  -26.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6033  -26.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6015  -25.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3157  -26.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0287  -26.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7472  -26.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7485  -25.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1737  -26.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4595  -26.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4648  -25.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7515  -25.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0358  -25.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0377  -26.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7516  -26.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4635  -25.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0346  -25.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0357  -24.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3196  -25.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1751  -25.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1749  -24.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3219  -24.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3230  -23.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6091  -22.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0380  -22.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6068  -24.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4606  -26.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  5  2  0
 19  4  2  0
  4  1  1  0
 19  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  2  0
  8 17  1  0
 17 18  1  0
 17 19  1  0
  1 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  2  0
  7 27  1  1
M  END
> <activity_id>
19142608

> <molregno>
2464442

> <standard_relation>
=

> <pubmed_id>
31732255

> <chembl_id>
CHEMBL4594011

> <full_mwt>
369.42

> <full_molformula>
C20H23N3O4

> <canonical_smiles>
COc1cc2c(cc1Cc1ccccc1)C[C@H](N)C(=O)N2OC(=O)N(C)C

> <curated_values>
38.0

> <curated_units>
10^-6cm/s

> <curated_cell_line>
LE-MDCK2

> <manually_curated>
Manually Curated

$$$$
 
     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.3995  -16.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1075  -16.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8117  -16.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8117  -17.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100  -17.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3995  -17.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238  -16.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5238  -15.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2319  -14.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9400  -15.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9400  -16.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2319  -16.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6480  -16.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6480  -14.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2319  -13.9587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6406  -11.6098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2712  -15.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792  -14.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6873  -15.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587  -14.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548  -15.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533  -16.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659  -16.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1426  -14.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346  -15.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9792  -17.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  7  3  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
  7 12  2  0
 11 13  1  0
 10 14  2  0
  9 15  1  0
 15 16  1  0
 17 16  1  1
 18 17  1  0
 18 19  1  0
 17 19  1  0
 18 20  1  6
 16 21  2  0
  2 22  1  0
 22 23  1  0
 24  1  1  0
 24 25  1  0
 26 25  1  0
 27 26  2  0
 28 27  1  0
 29 28  2  0
 24 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 25 39  2  0
M  END
> <activity_id>
20679992

> <molregno>
2469618

> <standard_relation>
=

> <pubmed_id>
32832028

> <chembl_id>
CHEMBL4633058

> <full_mwt>
535.55

> <full_molformula>
C28H27F2N5O4

> <canonical_smiles>
Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@H]2C[C@@H]2F)c1=O

> <curated_values>
10.8

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    6.1613   -7.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693   -7.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735   -7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735   -8.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719   -8.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613   -8.4775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2857   -7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2857   -6.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9937   -6.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018   -6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018   -7.2452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9937   -7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4099   -7.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4099   -6.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4491   -6.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -6.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3277   -7.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277   -8.4745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1964   -6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1964   -5.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411   -8.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  7  3  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
  7 12  2  0
 11 13  1  0
 10 14  2  0
  9 15  1  0
 15 16  1  0
 17 16  1  6
 18 17  1  0
 18 19  1  0
 17 19  1  0
 18 20  1  6
 16 21  2  0
  2 22  1  0
 22 23  1  0
 24  1  1  0
 24 25  1  0
 26 25  1  0
 27 26  2  0
 28 27  1  0
 29 28  2  0
 24 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 25 39  2  0
M  END
> <activity_id>
20679991

> <molregno>
2471463

> <standard_relation>
=

> <pubmed_id>
32832028

> <chembl_id>
CHEMBL4634904

> <full_mwt>
535.55

> <full_molformula>
C28H27F2N5O4

> <canonical_smiles>
Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O

> <curated_values>
12.1

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
   20.2455   -7.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9535   -6.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6576   -7.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6576   -8.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9560   -8.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2455   -8.1370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3657   -6.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3657   -6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0779   -5.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7860   -6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7860   -6.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0779   -7.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4940   -7.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4940   -5.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0779   -4.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3657   -4.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3657   -3.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7786   -2.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5333   -6.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8252   -7.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1172   -6.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1172   -6.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8252   -5.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5333   -6.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4047   -5.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6967   -6.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6993   -6.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4119   -7.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4119   -8.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9886   -5.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2806   -6.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9886   -4.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2806   -5.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8252   -8.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  7  3  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
  7 12  2  0
 11 13  1  0
 10 14  2  0
  9 15  1  0
 15 16  1  0
 17 16  1  6
 18 17  1  0
 18 19  1  0
 17 19  1  0
 18 20  1  1
 16 21  2  0
  2 22  1  0
 22 23  1  0
 24  1  1  0
 24 25  1  0
 26 25  1  0
 27 26  2  0
 28 27  1  0
 29 28  2  0
 24 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 25 39  2  0
M  END
> <activity_id>
20679993

> <molregno>
2474865

> <standard_relation>
=

> <pubmed_id>
32832028

> <chembl_id>
CHEMBL4638307

> <full_mwt>
535.55

> <full_molformula>
C28H27F2N5O4

> <canonical_smiles>
Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@H]2F)c1=O

> <curated_values>
14.0

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
   22.2890   -6.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9970   -6.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7012   -6.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7012   -7.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9995   -8.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2890   -7.7315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4092   -6.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4092   -5.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1214   -5.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8295   -5.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8295   -6.5033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1214   -6.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5375   -6.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5375   -5.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1214   -4.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4092   -4.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4092   -3.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8221   -2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0027   -2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7011   -4.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9970   -5.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2889   -5.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5768   -6.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8687   -6.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1607   -6.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1607   -5.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8687   -5.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5768   -5.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4482   -5.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7402   -5.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7428   -6.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4554   -6.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4554   -7.7285    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0321   -5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3241   -5.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0321   -4.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3241   -4.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8687   -7.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  7  3  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
  7 12  2  0
 11 13  1  0
 10 14  2  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  0
 18 19  1  0
 17 19  1  0
 16 20  2  0
  2 21  1  0
 21 22  1  0
 23  1  1  0
 23 24  1  0
 25 24  1  0
 26 25  2  0
 27 26  1  0
 28 27  2  0
 23 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 32  1  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 24 38  2  0
M  END
> <activity_id>
20679989

> <molregno>
2478058

> <standard_relation>
=

> <pubmed_id>
32832028

> <chembl_id>
CHEMBL4641507

> <full_mwt>
517.56

> <full_molformula>
C28H28FN5O4

> <canonical_smiles>
Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)C2CC2)c1=O

> <curated_values>
13.5

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
   22.3895  -16.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0975  -16.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8058  -16.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8058  -17.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000  -17.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3895  -17.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5138  -16.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5138  -15.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2219  -15.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9300  -15.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9300  -16.2423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2219  -16.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6380  -16.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6380  -15.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2219  -14.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5138  -13.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5138  -12.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9226  -12.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1032  -12.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6306  -11.8469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.8057  -14.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0975  -15.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3894  -15.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6773  -16.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9692  -16.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2612  -16.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2612  -15.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9692  -15.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6773  -15.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5487  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8448  -15.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8433  -16.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5559  -16.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5559  -17.4717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1326  -15.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4246  -15.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1326  -14.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4246  -14.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9692  -17.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  7  3  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
  7 12  2  0
 11 13  1  0
 10 14  2  0
  9 15  1  0
 15 16  1  0
 17 16  1  1
 18 17  1  0
 18 19  1  0
 17 19  1  0
 18 20  1  1
 16 21  2  0
  2 22  1  0
 22 23  1  0
 24  1  1  0
 24 25  1  0
 26 25  1  0
 27 26  2  0
 28 27  1  0
 29 28  2  0
 24 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 25 39  2  0
M  END
> <activity_id>
20679990

> <molregno>
2484990

> <standard_relation>
=

> <pubmed_id>
32832028

> <chembl_id>
CHEMBL4648439

> <full_mwt>
535.55

> <full_molformula>
C28H27F2N5O4

> <canonical_smiles>
Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@H]2C[C@H]2F)c1=O

> <curated_values>
6.4

> <curated_units>
10'-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.8845   -2.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045   -2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -2.8643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -3.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -1.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834   -3.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -4.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -3.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -2.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -4.0895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179   -3.2742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268   -2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -2.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403   -2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233   -2.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145   -1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507   -1.6481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3440   -3.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -2.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594   -3.2948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0578   -2.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4691   -2.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748   -3.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5746   -3.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
  4  5  1  0
  4  7  2  0
  5  6  1  0
  6 11  1  0
 10  7  1  0
  5  8  1  0
  6  9  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 21 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 30 31  1  0
 31  1  1  0
  1 32  1  0
M  END
> <activity_id>
24346576

> <molregno>
2516651

> <standard_relation>
=

> <pubmed_id>
33780623

> <chembl_id>
CHEMBL4780060

> <full_mwt>
443.5

> <full_molformula>
C23H27F2N5O2

> <canonical_smiles>
Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F

> <curated_values>
13.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
   34.0801  -22.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3710  -21.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0143  -25.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7223  -25.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4320  -25.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4292  -24.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1353  -24.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8446  -24.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1322  -23.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5507  -24.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2584  -24.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9641  -24.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9614  -23.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5445  -23.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2526  -23.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0791  -22.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2635  -22.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9332  -22.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6677  -23.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6647  -22.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3070  -25.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6002  -25.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8993  -25.8787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6020  -24.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0154  -24.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7165  -24.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9556  -21.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7864  -21.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0831  -23.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3768  -23.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7923  -23.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4955  -22.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4985  -22.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2018  -21.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 25  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 26  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 15  1  0
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
 13 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 25 26  1  0
 20  2  1  0
 20 27  2  0
  2  1  1  0
  1 28  1  0
  1 29  1  1
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <activity_id>
23202893

> <molregno>
2539795

> <standard_relation>
=

> <pubmed_id>
33713780

> <chembl_id>
CHEMBL4846024

> <full_mwt>
468.43

> <full_molformula>
C21H20N6O7

> <canonical_smiles>
N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)n3ccnc23)cc1

> <curated_values>
0.75

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   12.4575  -15.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1656  -15.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8752  -15.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8724  -14.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5786  -13.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2878  -14.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5755  -13.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9940  -13.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7017  -14.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4073  -13.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4047  -13.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9877  -13.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6959  -12.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5223  -11.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7068  -11.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3765  -12.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7502  -15.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434  -15.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426  -15.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0452  -14.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4587  -14.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1597  -13.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1164  -14.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1191  -15.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8281  -15.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8308  -16.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5345  -15.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 22  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 13  1  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <activity_id>
23202886

> <molregno>
2543255

> <standard_relation>
=

> <pubmed_id>
33713780

> <chembl_id>
CHEMBL4849484

> <full_mwt>
368.35

> <full_molformula>
C17H16N6O4

> <canonical_smiles>
N=C(N)Nc1ccc(C(=O)Oc2cc(CCC(=O)O)cn3ncnc23)cc1

> <curated_values>
1.12

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.3552   -3.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -3.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -2.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751   -2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -2.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905   -2.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5982   -3.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039   -2.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012   -2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5924   -1.6691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2730   -1.5357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0075   -1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7108   -0.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6468   -4.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -4.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -4.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -3.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 15  1  0
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <activity_id>
23202884

> <molregno>
2544978

> <standard_relation>
=

> <pubmed_id>
33713780

> <chembl_id>
CHEMBL4851207

> <full_mwt>
354.33

> <full_molformula>
C16H14N6O4

> <canonical_smiles>
N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)O)n3ncnc23)cc1

> <curated_values>
1.53

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 39 41  0  0  0  0  0  0  0  0999 V2000
    9.6387  -25.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536  -25.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0424  -24.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9295  -25.0582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728  -28.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809  -29.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905  -28.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877  -27.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939  -27.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4031  -27.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908  -26.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1093  -27.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4579  -29.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605  -27.9356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740  -27.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750  -27.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5141  -25.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6416  -26.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6292  -24.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588  -24.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3508  -26.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0331  -23.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120  -24.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4469  -24.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3537  -27.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0570  -26.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
 27  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 28  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 17  1  0
 16 12  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 15 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 27 28  1  0
 22  4  1  0
 22 29  2  0
  4  1  1  0
  1 30  1  0
  3 31  1  0
  2 32  1  0
 30 33  1  0
 31 34  1  0
 31 35  2  0
 32 36  1  0
 32 37  2  0
 33 38  1  0
 33 39  2  0
M  END
> <activity_id>
23202891

> <molregno>
2548639

> <standard_relation>
=

> <pubmed_id>
33713780

> <chembl_id>
CHEMBL4854868

> <full_mwt>
541.48

> <full_molformula>
C23H23N7O9

> <canonical_smiles>
N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)NC(CC(=O)O)(CC(=O)O)CC(=O)O)n3ncnc23)cc1

> <curated_values>
1.09

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   22.5788  -15.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2936  -16.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0100  -15.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0071  -14.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7200  -14.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4359  -14.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7168  -13.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1488  -14.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8632  -14.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5756  -14.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5729  -13.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1424  -13.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8574  -13.3255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6821  -12.5168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8589  -12.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5254  -13.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2858  -13.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2829  -12.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1530  -14.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.9958  -12.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5669  -12.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1665  -13.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7397  -12.4923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.5124  -11.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5402  -12.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 24  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 13  1  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 11 17  1  0
 17 18  1  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 23 24  1  0
 18 25  1  0
 18 26  2  0
 25 28  1  0
 27 28  1  0
 28 29  2  0
 28 30  2  0
M  END
> <activity_id>
23202887

> <molregno>
2550115

> <standard_relation>
=

> <pubmed_id>
33713780

> <chembl_id>
CHEMBL4856344

> <full_mwt>
431.43

> <full_molformula>
C17H17N7O5S

> <canonical_smiles>
CS(=O)(=O)NC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)c2ncnn12

> <curated_values>
0.51

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   16.8789   -9.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8778   -9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5858  -10.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2955   -9.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2927   -9.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5841   -8.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9988   -8.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7081   -9.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9958   -7.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4143   -8.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1219   -9.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8276   -8.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8250   -7.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4080   -7.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1162   -7.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9426   -6.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1270   -6.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7967   -7.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5312   -7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5283   -6.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2345   -6.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8191   -6.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1705  -10.2562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4637   -9.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7629  -10.2530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4655   -9.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 15  1  0
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <activity_id>
23202885

> <molregno>
2555554

> <standard_relation>
=

> <pubmed_id>
33713780

> <chembl_id>
CHEMBL4861783

> <full_mwt>
353.34

> <full_molformula>
C17H15N5O4

> <canonical_smiles>
N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)O)n3ccnc23)cc1

> <curated_values>
1.48

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
   20.8730  -23.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1638  -23.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8071  -26.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5152  -27.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2249  -26.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2220  -26.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9282  -25.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6374  -26.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9251  -24.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3436  -25.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0513  -26.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7569  -25.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7543  -24.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3373  -24.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0455  -24.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8719  -23.7247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0564  -23.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7261  -24.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4605  -24.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4576  -23.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0998  -27.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3930  -26.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6922  -27.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3948  -26.1692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8083  -26.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5093  -25.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7484  -23.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5792  -23.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8759  -24.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1697  -24.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5851  -24.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2884  -23.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2914  -24.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9946  -23.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 25  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 26  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 15  1  0
 14 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
 13 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 25 26  1  0
 20  2  1  0
 20 27  2  0
  2  1  1  0
  1 28  1  0
  1 29  1  1
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  2  0
M  END
> <activity_id>
23202892

> <molregno>
2556631

> <standard_relation>
=

> <pubmed_id>
33713780

> <chembl_id>
CHEMBL4862860

> <full_mwt>
469.41

> <full_molformula>
C20H19N7O7

> <canonical_smiles>
N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)n3ncnc23)cc1

> <curated_values>
0.56

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   11.9611   -9.2702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6731   -8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6731   -8.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3892   -9.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3867  -10.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1038  -10.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1049   -8.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8184   -9.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8171  -10.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5287  -10.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2463  -10.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2476   -9.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5313   -8.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2409   -8.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2409   -8.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5220   -7.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8111   -8.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8111   -8.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5220   -9.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932   -7.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5289   -8.0349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9592   -7.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5190   -6.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1873   -6.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339   -5.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1088   -5.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8525   -6.2993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6253   -4.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 22  2  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3 22  1  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  2  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  1  0
 14 19  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 20  1  0
 13 21  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 16 23  1  0
 26 28  2  0
M  END
> <activity_id>
23213900

> <molregno>
2558360

> <standard_relation>
=

> <pubmed_id>
34091043

> <chembl_id>
CHEMBL4864589

> <full_mwt>
379.39

> <full_molformula>
C21H18FN3O3

> <canonical_smiles>
CC(C)C(c1noc(=O)[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O

> <curated_values>
25.3

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   10.0637  -21.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7718  -21.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4815  -21.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4786  -20.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1848  -19.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8940  -20.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1817  -19.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6002  -19.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3079  -20.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0135  -19.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0109  -19.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5939  -19.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3021  -18.6940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1285  -17.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3130  -17.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9827  -18.5606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7171  -18.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7142  -17.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3564  -21.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496  -21.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488  -21.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6514  -20.3374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0649  -20.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659  -19.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3718  -17.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1165  -16.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2992  -16.6161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0496  -17.3942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 24  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 13  1  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 11 17  1  0
 17 18  1  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 23 24  1  0
 18 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 18  1  0
M  END
> <activity_id>
23202889

> <molregno>
2564126

> <standard_relation>
=

> <pubmed_id>
33713780

> <chembl_id>
CHEMBL4870355

> <full_mwt>
378.36

> <full_molformula>
C16H14N10O2

> <canonical_smiles>
N=C(N)Nc1ccc(C(=O)Oc2ccc(Cc3nn[nH]n3)n3ncnc23)cc1

> <curated_values>
1.45

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.3954  -21.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034  -21.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131  -21.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102  -20.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164  -19.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256  -20.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133  -19.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318  -19.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6395  -20.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452  -19.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4601  -17.8599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3143  -18.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487  -18.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0458  -17.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880  -21.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9830  -20.3044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965  -20.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975  -19.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520  -17.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366  -17.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612  -17.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1674  -17.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8766  -17.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1645  -16.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 24  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 13  1  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 11 17  1  0
 17 18  1  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 23 24  1  0
 18 25  1  0
 18 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <activity_id>
23202888

> <molregno>
2565381

> <standard_relation>
=

> <pubmed_id>
33713780

> <chembl_id>
CHEMBL4871610

> <full_mwt>
411.38

> <full_molformula>
C18H17N7O5

> <canonical_smiles>
N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)NCC(=O)O)n3ncnc23)cc1

> <curated_values>
1.03

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
   26.1187  -20.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8267  -20.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5364  -20.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5335  -19.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2397  -18.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9490  -19.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2366  -17.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6551  -18.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3628  -19.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0685  -18.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0658  -17.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6488  -17.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3570  -17.5466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1835  -16.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3679  -16.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.7691  -16.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4113  -20.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7045  -20.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0037  -20.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1198  -19.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8208  -18.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4753  -16.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0599  -16.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1845  -16.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4724  -15.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7632  -15.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7603  -14.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0570  -15.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8908  -16.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5999  -16.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8878  -15.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 24  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 13  1  0
 12  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 11 17  1  0
 17 18  1  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 23 24  1  0
 18 25  1  0
 18 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <activity_id>
23202890

> <molregno>
2572619

> <standard_relation>
=

> <pubmed_id>
33713780

> <chembl_id>
CHEMBL4878848

> <full_mwt>
469.41

> <full_molformula>
C20H19N7O7

> <canonical_smiles>
N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N(CC(=O)O)CC(=O)O)n3ncnc23)cc1

> <curated_values>
1.26

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
    2.3608  -15.7041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830  -15.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715  -15.9156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874  -11.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715  -11.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2811  -11.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783  -10.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -9.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634  -11.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657  -10.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598   -9.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511  -10.3431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528  -11.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593  -11.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460  -11.5742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480  -12.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1636  -13.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141  -12.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3139  -12.6225    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.2834  -12.7892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208  -14.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
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 14  9  2  0
 13 15  1  0
 15 16  1  0
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 17 18  1  0
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 19 20  2  0
 20 16  1  0
 18 21  1  0
 17 22  1  0
  6  4  1  0
  4 23  1  0
  4 27  1  0
 23 24  1  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 28  1  0
 25 28  1  0
  7 32  1  0
 23 33  1  0
 34 21  1  0
  2 34  1  0
 21  2  1  0
M  END
> <activity_id>
24402762

> <molregno>
2714688

> <standard_relation>
=

> <pubmed_id>
34967623

> <chembl_id>
CHEMBL5070231

> <full_mwt>
513.35

> <full_molformula>
C22H21Cl2F3N6O

> <canonical_smiles>
FC1CN(C2COC2)CCC1c1cc2nc(Nc3cnn(C4CC4(F)F)c3Cl)ncc2cc1Cl

> <curated_values>
31.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   16.0122  -17.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0111  -18.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7191  -19.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4288  -18.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4260  -17.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7173  -17.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3035  -19.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5572  -18.6720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0099  -19.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4179  -19.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5492  -19.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2567  -20.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2528  -18.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9609  -18.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9633  -19.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2218  -19.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7386  -18.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1972  -19.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0850  -20.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
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 10 11  1  0
 11  7  2  0
  2  7  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
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 18 17  2  0
 17 14  1  0
 18 19  1  0
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 20 21  1  0
 21 22  2  0
 22 18  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 13 26  1  0
  9 27  1  0
 10 28  1  0
M  END
> <activity_id>
24373988

> <molregno>
2717213

> <standard_relation>
=

> <pubmed_id>
33955740

> <chembl_id>
CHEMBL5072756

> <full_mwt>
392.48

> <full_molformula>
C21H20N4O2S

> <canonical_smiles>
Cc1nc(-c2cccc(CN(C)c3ccc4[nH]nc(C(=O)O)c4c3)c2)sc1C

> <curated_values>
8.3

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.5465   -6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -6.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -7.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417   -3.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -3.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354   -2.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326   -1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -2.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5441   -3.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -4.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -3.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481   -3.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -2.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578   -4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707   -5.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6597   -4.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4468   -4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387   -1.3928    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -7.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 18 21  1  0
 17 22  1  0
  6  4  1  0
  4 23  1  0
  4 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 28  1  0
 25 28  1  0
  7 32  1  0
 21  2  1  0
  2 33  1  0
M  END
> <activity_id>
24402766

> <molregno>
2718022

> <standard_relation>
=

> <pubmed_id>
34967623

> <chembl_id>
CHEMBL5073571

> <full_mwt>
491.42

> <full_molformula>
C23H28Cl2N6O2

> <canonical_smiles>
CC(C)(O)Cn1ncc(Nc2ncc3cc(Cl)c(C4CCN(C5COC5)CC4)cc3n2)c1Cl

> <curated_values>
33.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$
 
     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
   31.9486  -12.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6583  -12.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6554  -11.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9468  -11.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2406  -12.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2428  -11.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5369  -11.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8282  -11.5565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8299  -12.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5364  -12.7827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1232  -12.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1251  -13.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4691  -14.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7235  -14.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5407  -14.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7913  -14.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2468  -15.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4332  -15.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9549  -16.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2854  -16.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0990  -16.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5822  -16.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6911  -13.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3671  -12.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4538  -13.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2535  -13.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6610  -13.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1131  -12.4468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 14 17  1  0
 13 23  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
  2 24  1  0
M  END
> <activity_id>
24402772

> <molregno>
2718186

> <standard_relation>
=

> <pubmed_id>
34967623

> <chembl_id>
CHEMBL5073735

> <full_mwt>
375.44

> <full_molformula>
C20H21N7O

> <canonical_smiles>
Cc1c(Nc2ncc3ccc(-c4ccn[nH]4)cc3n2)cnn1C1CCOCC1

> <curated_values>
28.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$
 
     RDKit          2D

 35 40  0  0  0  0  0  0  0  0999 V2000
   14.3671  -23.8986    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7837  -23.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5702  -24.1122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0383  -19.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6087  -19.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3253  -19.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3223  -18.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6069  -18.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8939  -19.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8962  -18.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1834  -18.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4679  -18.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4696  -19.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1829  -19.7240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7561  -19.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7580  -20.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0957  -21.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3526  -21.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1776  -21.8218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4306  -21.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8713  -22.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3102  -20.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0408  -20.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7497  -20.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4607  -20.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4583  -19.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7447  -19.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0353  -18.0668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.1152  -22.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1759  -20.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2676  -21.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0749  -21.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4862  -21.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9331  -20.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1038  -19.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 21 18  1  1
 17 22  1  0
  6  4  1  0
  4 23  1  0
  4 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 28  1  0
 29 21  1  0
  2 29  1  0
 21  2  1  0
 30 25  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 34 35  1  1
M  END
> <activity_id>
24402759

> <molregno>
2719498

> <standard_relation>
=

> <pubmed_id>
34967623

> <chembl_id>
CHEMBL5075047

> <full_mwt>
504.97

> <full_molformula>
C24H27ClF2N6O2

> <canonical_smiles>
Cc1c(Nc2ncc3cc(Cl)c(C4CCN([C@@H]5COC[C@@H]5O)CC4)cc3n2)cnn1[C@@H]1CC1(F)F

> <curated_values>
31.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$
 
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   44.0293  -10.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4420  -10.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8504  -10.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7821  -10.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7810  -10.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4890  -11.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1987  -10.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1959  -10.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4873   -9.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9071  -11.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.9020   -9.6225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.0743   -9.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6141  -10.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3225  -11.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.6128  -10.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.0295  -10.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7379  -11.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1533  -11.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0730  -11.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3656  -10.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3708  -10.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6642   -9.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6643  -11.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9572  -10.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9584  -10.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2519   -9.6288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5396  -10.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5384  -10.8570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2494  -11.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2493  -12.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8297  -11.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
  8 11  1  0
  4 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 17  2  1  0
  2 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 25  2  0
 24 23  2  0
 23 20  1  0
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
M  END
> <activity_id>
24346575

> <molregno>
2719625

> <standard_relation>
=

> <pubmed_id>
33780623

> <chembl_id>
CHEMBL5075174

> <full_mwt>
425.51

> <full_molformula>
C23H28FN5O2

> <canonical_smiles>
Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1

> <curated_values>
3.6

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   15.4798  -27.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4787  -28.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1867  -28.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8964  -28.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8935  -27.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1849  -27.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7710  -28.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0248  -28.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4775  -29.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8855  -29.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6849  -29.6321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6047  -28.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3118  -28.4115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0201  -28.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0168  -29.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7243  -30.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7204  -28.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4284  -28.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4309  -29.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2102  -29.8800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6894  -29.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2062  -28.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5526  -30.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7398  -30.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0325  -31.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4563  -27.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9077  -27.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2552  -27.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  2  7  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 19  2  0
 18 17  2  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 10 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <activity_id>
24373978

> <molregno>
2719666

> <standard_relation>
=

> <pubmed_id>
33955740

> <chembl_id>
CHEMBL5075215

> <full_mwt>
378.39

> <full_molformula>
C19H18N6O3

> <canonical_smiles>
CN(C)c1noc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2)n1

> <curated_values>
0.5

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 36 41  0  0  0  0  0  0  0  0999 V2000
   35.0928  -10.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.2814   -9.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4916  -10.1671    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   41.1060  -12.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3471  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0759  -11.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7804  -11.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7513  -10.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3215  -10.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0245  -10.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0001   -9.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2735   -8.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.5699   -9.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5977  -10.0764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8419   -8.8662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1416   -9.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3800   -8.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8488   -9.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2851  -10.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0858  -10.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0248   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1807   -8.1947    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   40.4089  -12.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4368  -13.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1605  -14.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8577  -13.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8311  -12.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1903  -14.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5089  -11.6280    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   39.6806  -12.5481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.3349   -9.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5485  -15.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8308  -16.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.6524  -16.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8778  -15.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6315  -15.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 21 18  1  1
 17 22  1  0
  4  6  1  6
  4 23  1  0
  4 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 28 25  1  1
  7 29  1  0
 23 30  1  1
 31 21  1  0
  2 31  1  0
 21  2  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 28  1  0
 35 36  1  1
M  END
> <activity_id>
24402760

> <molregno>
2720848

> <standard_relation>
=

> <pubmed_id>
34967623

> <chembl_id>
CHEMBL5076397

> <full_mwt>
543.38

> <full_molformula>
C23H23Cl2F3N6O2

> <canonical_smiles>
O[C@H]1COC[C@H]1N1CC[C@@H](c2cc3nc(Nc4cnn([C@@H]5CC5(F)F)c4Cl)ncc3cc2Cl)[C@H](F)C1

> <curated_values>
30.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$
 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.2166   -2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235   -3.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332   -2.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303   -2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217   -1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -3.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -2.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -3.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223   -4.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217   -4.0639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233   -4.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415   -3.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486   -2.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569   -3.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -4.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4611   -4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4571   -2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1652   -3.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677   -4.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9469   -4.3118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4261   -3.6481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9430   -2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -5.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931   -2.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445   -1.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919   -2.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  2  7  1  0
  3 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <activity_id>
24373981

> <molregno>
2721600

> <standard_relation>
=

> <pubmed_id>
33955740

> <chembl_id>
CHEMBL5077149

> <full_mwt>
393.4

> <full_molformula>
C20H19N5O4

> <canonical_smiles>
CC(C)c1noc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2O)n1

> <curated_values>
3.7

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   28.5631  -10.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5620  -11.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2700  -11.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9797  -11.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9769  -10.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2682  -10.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8544  -11.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1081  -11.6268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.5608  -12.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9689  -12.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7683  -12.7723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2698  -12.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6880  -11.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3951  -11.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1035  -11.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1001  -12.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8076  -13.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8037  -11.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5118  -11.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5142  -12.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2935  -13.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7727  -12.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2895  -11.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5397  -10.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9910  -10.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3385  -10.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6359  -13.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  2  7  1  0
  3 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 10 27  1  0
M  END
> <activity_id>
24373986

> <molregno>
2722635

> <standard_relation>
=

> <pubmed_id>
33955740

> <chembl_id>
CHEMBL5078184

> <full_mwt>
380.43

> <full_molformula>
C19H16N4O3S

> <canonical_smiles>
Cc1csc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2O)n1

> <curated_values>
4.5

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   21.5480  -12.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2576  -11.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2548  -11.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5462  -10.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8399  -11.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8422  -11.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1363  -10.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4276  -11.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4293  -11.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1358  -12.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7225  -12.2593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7245  -13.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0685  -13.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3228  -14.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1401  -14.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906  -13.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8462  -14.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0326  -14.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5543  -15.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8847  -16.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6984  -16.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1816  -15.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2904  -13.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9665  -12.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532  -13.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8528  -13.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2603  -12.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7125  -11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8811  -11.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4468  -13.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 14 17  1  0
 13 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
  2 24  1  0
 28 29  2  0
 25 30  1  6
M  END
> <activity_id>
24402773

> <molregno>
2722728

> <standard_relation>
=

> <pubmed_id>
34967623

> <chembl_id>
CHEMBL5078277

> <full_mwt>
408.46

> <full_molformula>
C21H24N6O3

> <canonical_smiles>
Cc1c(Nc2ncc3ccc(N4C(=O)OC[C@@H]4C)cc3n2)cnn1C1CCOCC1

> <curated_values>
27.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$
 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   16.8789  -10.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8778  -11.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5858  -11.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2955  -11.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2927  -10.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5841   -9.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702  -11.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4239  -11.1274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8766  -11.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2847  -12.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0841  -12.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0039  -11.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7109  -11.0523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4193  -11.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4159  -12.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1234  -12.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1195  -11.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8276  -11.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8300  -12.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6093  -12.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0885  -11.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6053  -11.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8555  -10.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3068   -9.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6543  -10.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7096  -10.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9518  -13.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1390  -13.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4316  -13.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  2  7  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 19  2  0
 18 17  2  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 13 26  1  0
 10 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
24373985

> <molregno>
2722796

> <standard_relation>
=

> <pubmed_id>
33955740

> <chembl_id>
CHEMBL5078345

> <full_mwt>
406.51

> <full_molformula>
C22H22N4O2S

> <canonical_smiles>
CC(C)c1csc(-c2cccc(CN(C)c3ccc4[nH]nc(C(=O)O)c4c3)c2)n1

> <curated_values>
8.5

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    9.5584  -27.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8459  -27.4210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5630  -27.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876  -23.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709  -24.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662  -25.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765  -25.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931  -25.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995  -24.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791  -22.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791  -23.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912  -22.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032  -22.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032  -23.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1994  -23.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6100  -26.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359  -26.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4340  -25.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377  -28.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706  -26.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532  -26.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417  -26.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248  -26.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185  -27.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350  -28.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490  -27.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016  -28.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848  -28.4673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821  -26.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6128  -28.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
 11  4  1  0
  4 14  1  0
 13 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25  2  1  0
  2 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33 36  1  0
 36 37  3  0
 29 38  1  6
 28 39  1  0
M  END
> <activity_id>
24503223

> <molregno>
2722802

> <standard_relation>
=

> <pubmed_id>
33852312

> <chembl_id>
CHEMBL5078351

> <full_mwt>
563.75

> <full_molformula>
C30H33N3O4S2

> <canonical_smiles>
CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4ccc(C#N)cc4)CC2)OCC3)cc1

> <curated_values>
7.07

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.5262   -9.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250  -10.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331  -10.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9427  -10.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399   -9.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313   -9.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174  -10.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711  -10.6321    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238  -11.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319  -11.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313  -11.7777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329  -11.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511  -10.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3581  -10.5571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0665  -10.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631  -11.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7706  -12.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667  -10.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748  -10.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4772  -11.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2565  -12.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357  -11.3619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5027   -9.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9540   -9.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3015   -9.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990  -12.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862  -12.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788  -13.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568   -9.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  2  7  1  0
  3 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 10 27  1  0
 27 28  1  0
 27 29  1  0
 14 30  1  0
M  END
> <activity_id>
24373984

> <molregno>
2723668

> <standard_relation>
<

> <pubmed_id>
33955740

> <chembl_id>
CHEMBL5079217

> <full_mwt>
422.51

> <full_molformula>
C22H22N4O3S

> <canonical_smiles>
CC(C)c1csc(-c2cccc(CN(C)c3ccc4[nH]nc(C(=O)O)c4c3)c2O)n1

> <curated_values>
0.05

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   29.1079   -2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1068   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8148   -3.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5245   -3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5217   -2.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8130   -1.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3992   -3.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6529   -3.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1056   -3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5136   -4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3131   -4.2207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8146   -4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2328   -3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9399   -3.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6483   -3.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6449   -4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3524   -4.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3485   -2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0566   -3.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0590   -4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8383   -4.4686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3175   -3.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8343   -3.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0844   -2.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5358   -1.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8833   -2.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1807   -5.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3680   -5.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6606   -5.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  2  7  1  0
  3 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 10 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
24373982

> <molregno>
2723922

> <standard_relation>
=

> <pubmed_id>
33955740

> <chembl_id>
CHEMBL5079471

> <full_mwt>
392.42

> <full_molformula>
C21H20N4O4

> <canonical_smiles>
CC(C)c1coc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2O)n1

> <curated_values>
3.6

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.9502   -8.3964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -7.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289   -8.3938    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6008   -6.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8882   -7.0463    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6053   -7.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296   -3.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082   -4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185   -5.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352   -4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1415   -3.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4332   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453   -2.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2404   -5.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522   -6.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4781   -6.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8905   -5.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4763   -4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4800   -7.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126   -6.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -6.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836   -6.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -6.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -7.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -7.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -7.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314   -7.2677    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242   -6.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6550   -7.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  2  0
  6  5  2  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 14  7  1  0
  7 17  1  0
 16 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28  5  1  0
  5 31  1  0
 10 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 36  2  1  0
  2 39  1  0
 32 40  1  6
 31 41  1  0
M  END
> <activity_id>
24503224

> <molregno>
2724156

> <standard_relation>
=

> <pubmed_id>
33852312

> <chembl_id>
CHEMBL5079705

> <full_mwt>
608.71

> <full_molformula>
C28H31F3N4O4S2

> <canonical_smiles>
CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)OCC3)cc1

> <curated_values>
8.56

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 36 41  0  0  0  0  0  0  0  0999 V2000
   23.7770  -14.5939    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1992  -14.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9877  -14.8054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.4036  -10.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9877  -10.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6973  -10.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6945   -9.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9859   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2796  -10.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2819   -9.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5760   -8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8673   -9.2329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8690  -10.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5755  -10.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1622  -10.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1642  -11.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5082  -11.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7625  -12.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5798  -12.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8303  -11.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2859  -13.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7301  -11.5123    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.4061  -11.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1083  -11.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8125  -11.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8100  -10.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1033  -10.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5198  -11.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4007   -8.8177    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.6996  -11.6789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.5369  -13.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6129  -12.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4102  -12.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8138  -11.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2658  -11.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4307  -10.5283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 18 21  1  0
 17 22  1  0
  6  4  1  0
  4 23  1  0
  4 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
  7 29  1  0
 23 30  1  0
 31 21  1  0
  2 31  1  0
 21  2  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 28  1  0
 35 36  1  0
M  END
> <activity_id>
24402761

> <molregno>
2724247

> <standard_relation>
=

> <pubmed_id>
34967623

> <chembl_id>
CHEMBL5079796

> <full_mwt>
545.37

> <full_molformula>
C23H22Cl2F4N6O

> <canonical_smiles>
FC1CN(C2COCC2F)CCC1c1cc2nc(Nc3cnn(C4CC4(F)F)c3Cl)ncc2cc1Cl

> <curated_values>
23.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$
 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   28.3609  -27.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3598  -28.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0678  -28.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7775  -28.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7746  -27.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0660  -27.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6521  -28.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9058  -28.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3585  -29.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7666  -29.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5660  -29.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0676  -29.6444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.4858  -28.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1929  -28.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9012  -28.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8979  -29.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6054  -30.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6014  -28.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3095  -28.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3120  -29.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0912  -29.8841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5704  -29.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0872  -28.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4337  -30.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6209  -30.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9136  -31.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3374  -27.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7888  -27.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1362  -27.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  2  7  1  0
  3 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <activity_id>
24373979

> <molregno>
2725432

> <standard_relation>
=

> <pubmed_id>
33955740

> <chembl_id>
CHEMBL5080981

> <full_mwt>
412.84

> <full_molformula>
C19H17ClN6O3

> <canonical_smiles>
CN(C)c1noc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2Cl)n1

> <curated_values>
0.7

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.7655   -2.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821   -2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -2.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706   -1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568   -3.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -2.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -3.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -4.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -4.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722   -4.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904   -3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5975   -2.8598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3025   -4.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0100   -4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0061   -2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142   -3.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166   -4.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4959   -4.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9751   -3.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4919   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -4.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256   -5.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -5.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7421   -2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1934   -1.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5409   -2.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  2  7  1  0
  3 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <activity_id>
24373977

> <molregno>
2725633

> <standard_relation>
=

> <pubmed_id>
33955740

> <chembl_id>
CHEMBL5081182

> <full_mwt>
394.39

> <full_molformula>
C19H18N6O4

> <canonical_smiles>
CN(C)c1noc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2O)n1

> <curated_values>
0.82

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   40.0960   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6801   -2.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3898   -2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3869   -1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6783   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9721   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9744   -1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2684   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5597   -1.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5614   -2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2679   -2.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8547   -2.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8566   -3.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2006   -3.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4550   -4.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2722   -4.5837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5228   -3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9783   -5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4226   -3.5591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   40.0985   -3.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8007   -3.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5049   -3.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.5025   -2.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7957   -2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2122   -3.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4250   -4.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2140   -4.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.0012   -3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0931   -0.8645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   39.3921   -3.7258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.3154   -5.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8392   -6.6589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.1286   -6.0751    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
 14 19  1  0
  3  1  1  0
  1 20  1  0
  1 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 25  1  0
 22 25  1  0
  4 29  1  0
 20 30  1  0
 18 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <activity_id>
24402763

> <molregno>
2726711

> <standard_relation>
=

> <pubmed_id>
34967623

> <chembl_id>
CHEMBL5082260

> <full_mwt>
501.34

> <full_molformula>
C21H21Cl2F3N6O

> <canonical_smiles>
FC(F)Cn1ncc(Nc2ncc3cc(Cl)c(C4CCN(C5COC5)CC4F)cc3n2)c1Cl

> <curated_values>
33.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$
 
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
   28.5191   -3.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1032   -3.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8129   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8101   -1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1014   -1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3952   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3975   -1.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6915   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9828   -1.8121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9845   -2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6910   -3.0383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2778   -3.0432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2797   -3.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6237   -4.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8781   -5.1180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6953   -5.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9459   -4.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4015   -5.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8457   -4.0915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.5216   -3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2238   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9281   -3.8431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9256   -3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2189   -2.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6353   -4.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8482   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6371   -4.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4243   -4.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5162   -1.3970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.6566   -6.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3214   -6.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8152   -4.2582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
 14 19  1  0
  3  1  1  0
  1 20  1  0
  1 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 25  1  0
 22 25  1  0
  4 29  1  0
 30 18  1  0
 31 30  1  0
 18 31  1  0
 20 32  1  0
M  END
> <activity_id>
24402764

> <molregno>
2727014

> <standard_relation>
=

> <pubmed_id>
34967623

> <chembl_id>
CHEMBL5082563

> <full_mwt>
477.37

> <full_molformula>
C22H23Cl2FN6O

> <canonical_smiles>
FC1CN(C2COC2)CCC1c1cc2nc(Nc3cnn(C4CC4)c3Cl)ncc2cc1Cl

> <curated_values>
32.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$
 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.1712  -16.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701  -17.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781  -18.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878  -17.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849  -16.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763  -16.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624  -18.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162  -17.7103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689  -18.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769  -19.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763  -18.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779  -18.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961  -18.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032  -17.6353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115  -18.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7082  -18.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157  -19.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117  -17.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1198  -18.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1223  -18.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9015  -19.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3807  -18.4401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8976  -17.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1477  -17.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991  -16.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465  -16.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562  -18.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440  -19.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  2  7  1  0
  3 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  9 27  1  0
 10 28  1  0
M  END
> <activity_id>
24373987

> <molregno>
2727533

> <standard_relation>
=

> <pubmed_id>
33955740

> <chembl_id>
CHEMBL5083082

> <full_mwt>
394.46

> <full_molformula>
C20H18N4O3S

> <canonical_smiles>
Cc1nc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2O)sc1C

> <curated_values>
3.8

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 42 46  0  0  0  0  0  0  0  0999 V2000
   13.0084  -16.6084    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000  -15.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1872  -16.6058    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6585  -14.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9459  -15.2584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6630  -15.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4876  -11.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7709  -12.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7663  -13.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4765  -13.4426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1932  -13.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1996  -12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7793  -10.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7793  -11.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4913  -10.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2033  -10.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2033  -11.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9889  -11.6439    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4745  -10.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9889  -10.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2995  -10.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7120  -11.6901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7120  -10.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2995  -12.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7120  -13.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2982  -13.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7100  -14.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5359  -14.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9482  -13.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5341  -13.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5378  -15.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4707  -14.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533  -14.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0418  -14.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3249  -14.6622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3185  -15.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0351  -15.9054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7491  -15.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8896  -15.4797    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1823  -14.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7128  -15.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636  -10.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  2  0
  6  5  2  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 14  7  1  0
  7 17  1  0
 16 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28  5  1  0
  5 31  1  0
 10 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 36  2  1  0
  2 39  1  0
 32 40  1  6
 31 41  1  0
 13 42  1  1
M  END
> <activity_id>
24503227

> <molregno>
2728637

> <standard_relation>
=

> <pubmed_id>
33852312

> <chembl_id>
CHEMBL5084186

> <full_mwt>
623.72

> <full_molformula>
C28H32F3N5O4S2

> <canonical_smiles>
CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)O[C@@H](C)C3)nc1

> <curated_values>
9.07

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   40.3546   -2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3535   -2.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0615   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7712   -2.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7684   -2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0597   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6458   -3.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8996   -3.0091    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   38.3523   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7603   -4.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5598   -4.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.0613   -4.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.4795   -3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1866   -2.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.8950   -3.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8916   -4.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5991   -4.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5952   -2.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3033   -3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3057   -4.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0850   -4.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.5642   -3.7389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.0810   -3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3311   -2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7825   -1.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.1300   -2.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.4274   -5.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6147   -5.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9073   -5.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  2  7  1  0
  3 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 10 27  1  0
 27 28  1  0
 27 29  1  0
M  END
> <activity_id>
24373983

> <molregno>
2729351

> <standard_relation>
=

> <pubmed_id>
33955740

> <chembl_id>
CHEMBL5084900

> <full_mwt>
408.48

> <full_molformula>
C21H20N4O3S

> <canonical_smiles>
CC(C)c1csc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2O)n1

> <curated_values>
1.5

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 31 36  0  0  0  0  0  0  0  0999 V2000
   17.5572   -3.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1413   -3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8510   -2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8481   -2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1395   -1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4333   -2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4356   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7296   -1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0209   -2.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0226   -2.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7291   -3.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3159   -3.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3178   -4.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6618   -4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9162   -5.3615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7334   -5.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9840   -4.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4395   -6.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8838   -4.3350    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.5597   -4.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2619   -4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9661   -4.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9637   -3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2569   -2.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6734   -4.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8862   -5.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6752   -5.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4624   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5543   -1.6405    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6947   -6.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3595   -6.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
 14 19  1  0
  3  1  1  0
  1 20  1  0
  1 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 25  1  0
 22 25  1  0
  4 29  1  0
 30 18  1  0
 31 30  1  0
 18 31  1  0
M  END
> <activity_id>
24402765

> <molregno>
2729987

> <standard_relation>
=

> <pubmed_id>
34967623

> <chembl_id>
CHEMBL5085536

> <full_mwt>
460.37

> <full_molformula>
C21H23Cl2N7O

> <canonical_smiles>
Clc1cc2cnc(Nc3cnn(C4CC4)c3Cl)nc2cc1N1CCN(C2COC2)CC1

> <curated_values>
33.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$
 
     RDKit          2D

 30 35  0  0  0  0  0  0  0  0999 V2000
    6.4550  -22.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677  -22.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501  -22.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849  -22.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804  -21.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645  -21.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5742  -20.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714  -20.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627  -19.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565  -20.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588  -20.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528  -19.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441  -20.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458  -20.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523  -21.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391  -21.3599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410  -22.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850  -22.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394  -23.4347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566  -23.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072  -22.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627  -24.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491  -24.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708  -24.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013  -25.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149  -25.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982  -24.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070  -22.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882  -20.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919  -20.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  5  4  1  0
  2  5  1  0
  4  2  1  0
 10  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 19 22  1  0
 18 28  1  0
  7  5  1  0
  5 29  1  0
 29 30  3  0
M  END
> <activity_id>
24402770

> <molregno>
2730228

> <standard_relation>
=

> <pubmed_id>
34967623

> <chembl_id>
CHEMBL5085777

> <full_mwt>
400.49

> <full_molformula>
C23H24N6O

> <canonical_smiles>
Cc1c(Nc2ncc3ccc(C4(C#N)CC45CC5)cc3n2)cnn1C1CCOCC1

> <curated_values>
34.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$
 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   39.6612  -17.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6601  -18.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3681  -18.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0778  -18.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0750  -17.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3664  -17.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9525  -18.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2062  -18.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6589  -18.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0670  -19.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8664  -19.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.3679  -19.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.7862  -18.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4932  -18.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.2016  -18.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1982  -19.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9057  -19.9468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.9018  -18.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6099  -18.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6123  -19.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3916  -19.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.8708  -19.1211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.3876  -18.4604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7341  -20.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.9213  -20.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2139  -21.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  2  7  1  0
  3 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
M  END
> <activity_id>
24373989

> <molregno>
2730512

> <standard_relation>
=

> <pubmed_id>
33955740

> <chembl_id>
CHEMBL5086061

> <full_mwt>
352.36

> <full_molformula>
C16H16N8O2

> <canonical_smiles>
CN(C)c1noc(-c2cccc(CNc3cnc4nn[nH]c4c3)c2O)n1

> <curated_values>
13.1

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   39.9460  -27.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9449  -27.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6529  -28.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3626  -27.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3598  -27.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6511  -26.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2373  -28.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4910  -28.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9437  -28.6311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3517  -29.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1512  -29.1698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.6527  -29.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.0709  -28.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7780  -27.9492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.4864  -28.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4830  -29.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1905  -29.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1866  -27.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8947  -28.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8971  -29.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6764  -29.4177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.1556  -28.7540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.6724  -28.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0188  -30.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2061  -30.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4987  -30.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9225  -27.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3739  -26.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.7214  -27.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.7767  -27.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  2  7  1  0
  3 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  2  0
 27 29  1  0
 14 30  1  0
M  END
> <activity_id>
24373980

> <molregno>
2730797

> <standard_relation>
=

> <pubmed_id>
33955740

> <chembl_id>
CHEMBL5086346

> <full_mwt>
408.42

> <full_molformula>
C20H20N6O4

> <canonical_smiles>
CN(C)c1noc(-c2cccc(CN(C)c3ccc4[nH]nc(C(=O)O)c4c3)c2O)n1

> <curated_values>
3.4

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 30 35  0  0  0  0  0  0  0  0999 V2000
   15.2088  -22.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6216  -21.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8040  -21.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4388  -21.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0343  -20.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6184  -20.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3280  -20.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3252  -19.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6166  -19.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9103  -20.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9126  -19.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2067  -19.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4980  -19.4519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4997  -20.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2062  -20.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7929  -20.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7949  -21.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1389  -21.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3932  -22.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2105  -22.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4610  -21.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166  -23.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1029  -23.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6247  -23.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9551  -24.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7688  -24.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2520  -24.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3608  -21.7313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7421  -20.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4458  -19.8530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  5  4  1  0
  2  5  1  0
  4  2  1  0
 10  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 19 22  1  0
 18 28  1  0
  7  5  1  0
  5 29  1  0
 29 30  3  0
M  END
> <activity_id>
24402769

> <molregno>
2732922

> <standard_relation>
=

> <pubmed_id>
34967623

> <chembl_id>
CHEMBL5088471

> <full_mwt>
420.9

> <full_molformula>
C22H21ClN6O

> <canonical_smiles>
N#CC1(c2ccc3cnc(Nc4cnn(C5CCOCC5)c4Cl)nc3c2)CC12CC2

> <curated_values>
31.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$
 
     RDKit          2D

 31 36  0  0  0  0  0  0  0  0999 V2000
   32.9848  -21.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5689  -21.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2786  -20.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2757  -20.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5671  -19.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8609  -20.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8631  -20.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1572  -19.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4485  -20.0379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4502  -20.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1567  -21.2642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7434  -21.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7454  -22.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0894  -22.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3438  -23.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1610  -23.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4116  -22.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8671  -24.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3113  -22.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9873  -22.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6895  -22.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3937  -22.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3912  -21.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6845  -20.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1010  -22.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3138  -23.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1028  -23.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8900  -22.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9819  -19.6228    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.1223  -24.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7871  -24.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
 14 19  1  0
  3  1  1  0
  1 20  1  0
  1 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 25  1  0
 22 25  1  0
  4 29  1  0
 30 18  1  0
 31 30  1  0
 18 31  1  0
M  END
> <activity_id>
24402768

> <molregno>
2733553

> <standard_relation>
=

> <pubmed_id>
34967623

> <chembl_id>
CHEMBL5089102

> <full_mwt>
438.96

> <full_molformula>
C23H27ClN6O

> <canonical_smiles>
Cc1c(Nc2ncc3cc(Cl)c(C4CCN(C5COC5)CC4)cc3n2)cnn1C1CC1

> <curated_values>
35.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$
 
     RDKit          2D

 42 46  0  0  0  0  0  0  0  0999 V2000
   13.5002   -8.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0919   -7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6790   -8.5808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.1503   -6.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4379   -7.2335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1549   -7.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9794   -3.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2627   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2580   -4.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9684   -5.4177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6850   -5.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6914   -4.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2711   -2.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2711   -3.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9831   -2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6952   -2.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6951   -3.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4807   -3.6189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.9663   -2.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4807   -2.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7913   -2.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2039   -3.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2039   -2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7913   -4.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2039   -5.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7900   -5.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2019   -6.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0278   -6.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4402   -5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0259   -5.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0297   -7.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9625   -6.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2451   -6.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5336   -6.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8167   -6.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8103   -7.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5269   -7.8804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2409   -7.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3814   -7.4548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6741   -6.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2047   -7.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5554   -2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  2  0
  6  5  2  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 14  1  0
 13 15  1  0
 14  7  1  0
  7 17  1  0
 16 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28  5  1  0
  5 31  1  0
 10 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 36  2  1  0
  2 39  1  0
 32 40  1  6
 31 41  1  0
 13 42  1  1
M  END
> <activity_id>
24503225

> <molregno>
2734248

> <standard_relation>
=

> <pubmed_id>
33852312

> <chembl_id>
CHEMBL5089797

> <full_mwt>
622.74

> <full_molformula>
C29H33F3N4O4S2

> <canonical_smiles>
CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)O[C@@H](C)C3)cc1

> <curated_values>
7.57

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   12.7694  -12.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4790  -12.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4762  -11.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7676  -10.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613  -12.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0636  -11.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3577  -10.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6490  -11.2469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6507  -12.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3572  -12.4732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9439  -12.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9459  -13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2899  -13.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5442  -14.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3615  -14.5509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6120  -13.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676  -15.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539  -15.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7757  -15.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061  -16.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9198  -16.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030  -15.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7737  -13.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3650  -13.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1822  -13.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5118  -13.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 14 17  1  0
 24 23  1  0
 25 24  1  0
 23 25  1  0
  1 23  1  0
 13 26  1  0
M  END
> <activity_id>
24402774

> <molregno>
2734384

> <standard_relation>
=

> <pubmed_id>
34967623

> <chembl_id>
CHEMBL5089933

> <full_mwt>
349.44

> <full_molformula>
C20H23N5O

> <canonical_smiles>
Cc1c(Nc2ncc3cccc(C4CC4)c3n2)cnn1C1CCOCC1

> <curated_values>
36.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$
 
     RDKit          2D

 31 36  0  0  0  0  0  0  0  0999 V2000
   42.7333  -20.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3174  -20.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0271  -20.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0242  -19.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3156  -19.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6094  -20.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6117  -19.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9057  -19.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1970  -19.6087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.1987  -20.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9052  -20.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4920  -20.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4939  -21.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8379  -22.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0923  -22.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9095  -22.9127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.1601  -22.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6156  -23.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0599  -21.8881    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   42.7358  -21.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4380  -22.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1422  -21.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.1398  -20.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4330  -20.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8495  -22.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0623  -22.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8513  -22.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.6385  -21.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7304  -19.1936    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   36.8708  -23.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5356  -24.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
 14 19  1  0
  3  1  1  0
  1 20  1  0
  1 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 25  1  0
 22 25  1  0
  4 29  1  0
 30 18  1  0
 31 30  1  0
 18 31  1  0
M  END
> <activity_id>
24402767

> <molregno>
2735190

> <standard_relation>
=

> <pubmed_id>
34967623

> <chembl_id>
CHEMBL5090739

> <full_mwt>
459.38

> <full_molformula>
C22H24Cl2N6O

> <canonical_smiles>
Clc1cc2cnc(Nc3cnn(C4CC4)c3Cl)nc2cc1C1CCN(C2COC2)CC1

> <curated_values>
26.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$
 
     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    9.7126  -15.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000  -16.0126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7171  -16.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417  -12.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250  -12.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204  -13.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306  -14.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2473  -13.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537  -12.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334  -11.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334  -12.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454  -10.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574  -11.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574  -12.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429  -12.3981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286  -11.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3535  -11.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661  -12.4443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661  -11.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3535  -13.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661  -13.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523  -14.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641  -15.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5901  -15.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0024  -14.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5882  -13.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919  -16.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248  -15.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074  -15.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958  -15.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789  -15.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727  -16.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893  -16.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032  -16.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558  -16.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390  -17.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363  -15.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670  -16.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  1  0
 10 12  1  0
 11  4  1  0
  4 14  1  0
 13 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25  2  1  0
  2 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33 36  1  0
 36 37  3  0
 29 38  1  6
 28 39  1  0
M  END
> <activity_id>
24503226

> <molregno>
2736669

> <standard_relation>
=

> <pubmed_id>
33852312

> <chembl_id>
CHEMBL5092218

> <full_mwt>
564.73

> <full_molformula>
C29H32N4O4S2

> <canonical_smiles>
CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4ccc(C#N)cc4)CC2)OCC3)nc1

> <curated_values>
8.5

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
 
     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
   42.6219  -13.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2174  -13.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8085  -13.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8015  -13.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5112  -12.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5083  -11.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7997  -11.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0935  -12.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0957  -11.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3898  -11.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6811  -11.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6828  -12.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3893  -13.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9761  -13.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9780  -13.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3220  -14.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5764  -15.1431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3936  -15.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6442  -14.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0997  -15.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2861  -15.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8078  -16.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1383  -17.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9519  -17.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4351  -16.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5440  -14.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9252  -12.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6289  -12.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  8  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 17 20  1  0
 16 26  1  0
  5  2  1  0
  2 27  1  0
 27 28  3  0
M  END
> <activity_id>
24402771

> <molregno>
2738589

> <standard_relation>
=

> <pubmed_id>
34967623

> <chembl_id>
CHEMBL5094138

> <full_mwt>
374.45

> <full_molformula>
C21H22N6O

> <canonical_smiles>
Cc1c(Nc2ncc3ccc(C4(C#N)CC4)cc3n2)cnn1C1CCOCC1

> <curated_values>
34.0

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
LLC-PK1

> <manually_curated>


$$$$
 
     RDKit          2D

 38 43  0  0  0  0  0  0  0  0999 V2000
    0.3968    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -0.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    1.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105    0.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024    0.2056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780    0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -1.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -1.4350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    0.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685    1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870    0.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685    1.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329    1.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    1.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    1.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    2.6469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    1.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758   -2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862   -1.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  0
  1  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  6
 12 13  1  0
 13 14  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 14 19  1  0
 13 20  2  0
  5 21  2  0
  3 22  1  6
 22 23  1  0
 24 23  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  0
 23 27  1  0
 27 28  2  0
 24 29  2  0
  2 30  1  0
 30 31  1  0
 32 31  1  0
  1 32  1  1
 31 33  2  0
  2 34  1  6
 15 35  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 16 38  1  0
M  END
> <activity_id>
24788115

> <molregno>
2747335

> <standard_relation>
=

> <pubmed_id>
36385936

> <chembl_id>
CHEMBL5176104

> <full_mwt>
510.56

> <full_molformula>
C24H30N8O5

> <canonical_smiles>
N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@]23N1

> <curated_values>
0.5

> <curated_units>
10^-6 Cm/s

> <curated_cell_line>
MDCK

> <manually_curated>


$$$$
