{"text_format":"3","workbook":"xlsx","n_sheets":3,"sheets":["Stardrop properties","Multiclass","Sampling"],"read":"whole","date_system":"1900"}

{"sheet":"Stardrop properties","index":0,"n_rows":2351,"n_cols":16,"rows_kept":2351}
["Compound identifier","Trivial name",null,"SMILEs",null,"cLogS","cLogD","cLogP","MW","HBD","HBA","TPSA","Flexibility","Rotatable Bonds",null,"Group"]
[]
["MMV1580488","ML324",null,"O=C(NCCCN(C)C)C3=CC=C(C2=CC1=CC=CN=C1C(=C2)O)C=C3",null,2.311,1.52,2.573,349.4,2,5,65.46,0.25,7,null,"ABS iGc"]
["SD-70","",null,"O=C(NC(c1ccco1)c1ccc2cccnc2c1O)C(C)C",null,1.497,2.557,2.557,310.3,2,5,75.36,0.2,5,null,"ABS iGc"]
["JIB-04","",null,"ClC(C=C1)=CN=C1N/N=C(C2=CC=CC=C2)/C3=CC=CC=N3",null,1.311,3.07,3.07,308.8,1,4,50.17,0.1667,4,null,"ABS iGc"]
["MMV687273","SQ109",null,"CC(=CCC\\C(=C/CNCCNC1C2CC3CC(CC1C3)C2)\\C)C",null,2.37,1.814,4.335,330.6,2,2,24.06,0.3462,9,null,"ABS iGc"]
["Oxamflatin","Oxamflatin",null,"O=S(NC1=CC(C#C/C=C/C(NO)=O)=CC=C1)(C2=CC=CC=C2)=O",null,2.357,0.3595,1.719,342.4,3,6,95.5,0.28,7,null,"ABS iGc"]
["MMV006706","",null,"n1(c2c(cccc2)n3)c3c(C#N)c(C)cc1N(CC4)CCN4C5CCCC5",null,1.982,2.88,4.309,359.5,0,5,47.57,0.09677,3,null,"ABS iGc"]
["SGI-1027","",null,"O=C(NC1=CC=C(NC2=NC(N)=NC(C)=C2)C=C1)C(C=C3)=CC=C3NC4=CC=NC5=C4C=CC=C5",null,-0.5345,3.537,3.787,461.5,4,8,117.8,0.1795,7,null,"ABS iGc"]
["GD34","",null,"CCN(CC)Cc1cc(cc(c1O)Nc1nc2ccccc2n1Cc1ccc(cc1)C(F)(F)F)Cl",null,1.196,4.268,5.824,503,2,5,53.32,0.2368,9,null,"ABS iGc"]
["Chaetocin","Chaetocin",null,"O=C1[C@](CO)(SS2)N(C)C([C@]32N1[C@@H](NC4=CC=CC=C45)[C@]5([C@@]6(C7=CC=CC=C7N8)[C@H]8N(C([C@](CO)(SS9)N(C)C%10=O)=O)[C@]%109C6)C3)=O",null,1.81,1.767,1.522,696.8,4,12,145.8,0.05455,3,null,"ABS iGc"]
["UNC0379","",null,"COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCC3)NCCCCCN4CCCC4)OC",null,2.934,2.12,4.207,413.6,1,7,62.75,0.303,10,null,"ABS iGc"]
["UNC0646","",null,"CC(C)N(CC6)CCCN6C1=NC(NC3CCN(C5CCCCC5)CC3)=C2C(C=C(OCCCN4CCCCC4)C(OC)=C2)=N1",null,2.486,3.028,5.633,621.9,1,9,69.23,0.22,11,null,"ABS iGc"]
["BIX01294","BIX01294",null,"COc1cc2nc(nc(c2cc1OC)NC1CCN(CC1)Cc1ccccc1)N1CCCN(CC1)C",null,2.573,2.8,3.92,490.6,1,8,65.99,0.175,7,null,"ABS iGc"]
["UNC0631","",null,"COC1=CC2=C(NC3CCN(CC4CCCCC4)CC3)N=C(N5CCN(C(C)C)CCC5)N=C2C=C1OCCCN6CCCCC6",null,2.45,3.303,5.754,635.9,1,9,69.23,0.2353,12,null,"ABS iGc"]
["MMV892646","JPC-3210",null,"Oc1c(CNC(C)(C)C)cc(cc1c1cnc(c(c1)F)C(F)(F)F)C(C)(C)C",null,-0.3258,2.435,4.973,398.4,2,3,45.15,0.2069,6,null,"ABS iGc"]
["GD37","",null,"CCN(CC)Cc1cc(cc(c1O)Nc1nc2ccccc2n1Cc1ccc(cc1)C(F)(F)F)F",null,1.065,3.729,5.463,486.5,2,5,53.32,0.2368,9,null,"ABS iGc"]
["GD25","",null,"CCN(CC)Cc1cc(cc(c1O)Nc1nc2ccccc2n1Cc1ccc(cc1)C(F)(F)F)C",null,0.8608,3.76,5.767,482.5,2,5,53.32,0.2368,9,null,"ABS iGc"]
["MMV665948","",null,"Oc1ccccc1NC(=O)c2oc(cc2)c3ccc(Cl)cc3Cl",null,0.35,4.595,4.595,348.2,2,4,62.47,0.16,4,null,"ABS iGc"]
["MMV000018","NPC-1161B",null,"COc1cc(N[C@H](C)CCCN)c2nccc(C)c2c1Oc3ccc(Cl)c(Cl)c3",null,0.733,3.067,4.593,434.4,2,5,69.4,0.2581,8,null,"ABS iGc"]
["MMV000008","Chloroquine",null,"CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12",null,2.434,0.93,4.63,319.9,1,3,28.16,0.3478,8,null,"ABS iGc"]
["Salinomycin","Salinomycin",null,"O=C([C@H]([C@H]([C@@H]([C@]3([H])O[C@]([C@@H](CC)C(O)=O)([H])CC[C@@H]3C)C)O)C)[C@H](CC)[C@@]([C@@H](C)C[C@H]2C)([H])O[C@]12O[C@@]4(CC[C@]([C@]5([H])O[C@@H](C)[C@](CC)(O)CC5)(C)O4)[C@H](O)C=C1",null,0.1789,1.992,3.677,751,4,11,161.2,0.2105,12,null,"ABS iGc"]
["Scriptaid","Scriptaid",null,"O=C(C1=CC=CC2=C1C3=CC=C2)N(CCCCCC(NO)=O)C3=O",null,1.58,0.5114,2.535,326.3,2,6,86.71,0.2692,7,null,"ABS iGc"]
["MMV666604","",null,"CCOC(=O)C1=C(C)N=C2SC(=Cc3ccccc3O)C(=O)N2C1c4ccc(OC)c5ccccc45",null,-0.6364,4.931,4.931,500.6,1,7,90.12,0.15,6,null,"ABS iGc"]
["MMV667491","",null,"C12=C(N=CN(CCCN(C)C)C1=N)Oc3c(ccc(cccc4)c34)C2c5ccc(OC)cc5",null,0.3772,3.261,5.221,440.5,1,6,63.37,0.1622,6,null,"ABS iGc"]
["MMV665971","",null,"CCOC(=O)C1=C(C)N=C2SC(=Cc3cc(Cl)ccc3O)C(=O)N2C1c4ccc(OC)cc4",null,0.6669,4.662,4.662,485,1,7,90.12,0.1667,6,null,"ABS iGc"]
["MMV665882","",null,"OC(CNC1CCCCC1)Cn2c3ccc(I)cc3c4cc(I)ccc24",null,0.3925,2.482,4.858,574.2,2,3,37.19,0.1724,5,null,"ABS iGc"]
["UNC0638","",null,"CC(C)N(CC5)CCC5NC1=C2C(C=C(OCCCN4CCCC4)C(OC)=C2)=NC(C3CCCCC3)=N1",null,2.637,2.828,5.63,509.7,1,7,62.75,0.2439,10,null,"ABS iGc"]
["UNC0642","",null,"CC(C)N(CC4)CCC4NC1=C2C(C=C(OCCCN3CCCC3)C(OC)=C2)=NC(N5CCC(F)(F)CC5)=N1",null,2.348,2.965,4.769,546.7,1,8,65.99,0.2326,10,null,"ABS iGc"]
["Barasertib (AZD1152-HQPA)","Barasertib (AZD1152-HQPA)",null,"CCN(CCOP(O)(O)=O)CCCOC1=CC2=C(C(NC3=CC(CC(NC4=CC(F)=CC=C4)=O)=NN3)=NC=N2)C=C1",null,1.598,0.8697,2.739,587.5,5,13,174.8,0.3636,16,null,"ABS iGc"]
["MMV665852","NSC 35217",null,"Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl",null,0.4183,5.57,5.57,350,2,3,41.13,0.1905,4,null,"ABS iGc"]
["MMV665953","",null,"Fc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl",null,0.3957,5.061,5.061,333.6,2,3,41.13,0.1905,4,null,"ABS iGc"]
["GD39","",null,"CCNCc1cc(cc(c1O)Nc1nc2cc(c(cc2n1Cc1ccc(cc1)C(F)(F)F)F)F)C",null,-0.4437,2.907,5.214,490.5,3,5,62.11,0.2105,8,null,"ABS iGc"]
["Trichostatin A","Trichostatin A",null,"CN(C)c1ccc(cc1)C(=O)C(C)/C=C(\\C)/C=C/C(=O)NO",null,3.345,0.6649,1.896,302.4,2,5,69.64,0.3182,7,null,"ABS iGc"]
["ZM 447439","",null,"COc1cc2c(ncnc2cc1OCCCN1CCOCC1)Nc1ccc(cc1)NC(=O)c1ccccc1",null,1.306,3.609,3.893,513.6,2,9,97.84,0.2619,11,null,"ABS iGc"]
["CX-6258 HCl","CX-6258 HCl",null,"CN1CCCN(CC1)C(=O)c2cccc(c2)c3ccc(o3)/C=C/4\\c5cc(ccc5NC4=O)Cl",null,2.117,2.851,3.209,461.9,1,6,65.79,0.1081,4,null,"ABS iGc"]
["Quisinostat (JNJ-26481585) 2HCl","Quisinostat (JNJ-26481585) 2HCl",null,"Cn1cc(c2c1cccc2)CNCC3CCN(CC3)c4ncc(cn4)C(=O)NO",null,1.793,0.7049,2.219,394.5,3,8,95.31,0.2188,7,null,"ABS iGc"]
["MMV000050","Chlorproguanil",null,"CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1",null,3.272,0.8281,2.856,288.2,5,5,83.79,0.3333,6,null,"ABS iGc"]
["MMV007224","MMV007224",null,"Brc1ccc(Nc2nc3ccccc3nc2Nc4ccc(Br)cc4)cc1",null,-0.365,5.982,5.982,470.2,2,4,49.84,0.1379,4,null,"ABS iGc"]
["PBI.125","",null,"FC1=C(F)C=C(N=C2N3C(N[C@@H](C)C4=CC=CC=C4Cl)=CC(C(F)(F)F)=C2C#N)C3=C1",null,-0.9726,3.73,5.592,450.8,1,4,53.12,0.1471,5,null,"ABS iGc"]
["Sirtinol","Sirtinol",null,"O=C(N([H])C(C1=CC=CC=C1)C)C(C=CC=C2)=C2/N=C/C3=C(O)C=CC4=C3C=CC=C4",null,0.04791,4.804,4.804,394.5,2,4,61.69,0.1818,6,null,"ABS iGc"]
["Decitabine","Decitabine",null,"NC1=NC(N([C@@H]2O[C@H](CO)[C@@H](O)C2)C=N1)=O",null,4.149,-1.613,-1.94,228.2,3,8,123.5,0.1176,2,null,"ABS iGc"]
["MMV000019","OZ439",null,"C(CN1CCOCC1)Oc2ccc(cc2)[C@@H]3CC[C@@]4(CC3)OO[C@@]5(O4)[C@@H]6CC7C[C@@H](CC5C7)C6",null,2.01,2.799,2.983,469.6,0,6,49.39,0.125,5,null,"ABS iGc"]
["MMV084940","",null,"C1(=NC(C)(Cc(cc(OC)c(OC)c2)c23)C)C3=NNC1=O",null,3.748,1.27,1.27,287.3,1,6,72.28,0.08696,2,null,"ABS iGc"]
["MMV000030","Thiostrepton",null,"CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C4NC(=O)c5csc(n5)C(NC(=O)C6CSC(=N6)\\C(=C/C)\\NC(=O)C(NC(=O)c7csc(n7)C8(CCC(=NC8C9CSC4N9)c%10nc(cs%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC1=O)C(C)O)C(C)(O)C(C)O)C(C)O",null,2.886,4.265,0.5695,1669,18,37,561.9,0.1138,14,null,"ABS iGc"]
["MMV007273","",null,"COc1cc(cc(OC)c1O)c2nc(c3ccc(Sc4ccccc4)cc3)c([nH]2)c5ccccc5",null,-1.447,5.838,5.838,480.6,2,5,67.37,0.1795,7,null,"ABS iGc"]
["MMV020746","MMV020746",null,"Cc1ccc(Oc2ncccc2C(=O)Nc3cccc4cccnc34)c(C)c1",null,-0.3161,3.845,3.845,369.4,1,5,64.11,0.1613,5,null,"ABS iGc"]
["Dacinostat, LAQ824","Dacinostat, LAQ824",null,"O=C(NO)/C=C/C1=CC=C(CN(CCC2=CNC3=C2C=CC=C3)CCO)C=C1",null,2.889,0.7206,2.412,379.5,4,6,88.59,0.3333,10,null,"ABS iGc"]
["MMV982301","FAR797",{"$nulls":3},"","","","",null,null,"","",null,null,"ABS iGc"]
["MMV1542805","MMV805",{"$nulls":3},"","","","",null,null,"","",null,null,"ABS iGc"]
["SRT1720 HCl","",null,"c1ccc(c(c1)c2cn3c(csc3n2)CN4CCNCC4)NC(=O)c5cnc6ccccc6n5",null,2.144,3.052,3.479,469.6,2,8,87.45,0.1538,6,null,"ABS iGc"]
["Vorinostat (SAHA, MK0683)","Vorinostat (SAHA, MK0683)",null,"O=C(Nc1ccccc1)CCCCCCC(=O)NO",null,3.306,0.733,2.101,264.3,3,5,78.43,0.5263,10,null,"ABS iGc"]
["MMV019881","",null,"O=C(NC1CCN(Cc2ccccc2)CC1)c3cc(cc(c3)C(=O)NC4CCN(Cc5ccccc5)CC4)C(=O)NC6CCN(Cc7ccccc7)CC6",null,2.235,3.632,4.289,726.9,3,9,97.02,0.25,15,null,"ABS iGc"]
["MMV016838","",null,"Cc1ccc(cc1)c2cc(C(=O)Nc3cccnc3)c4cc(Br)ccc4n2",null,-0.3897,4.27,4.27,418.3,1,4,54.88,0.1333,4,null,"ABS iGc"]
["BIX01294 (hydrochloride hydrate)","BIX01294 (hydrochloride hydrate)",null,"CN1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC",null,2.573,2.8,3.92,490.6,1,8,65.99,0.175,7,null,"ABS iGc"]
["MMV084032","Borrelidine",null,"CC1CC(C)CC(C)C(O)\\C(=C/C=C\\CC(OC(=O)CC(O)C(C)C1)C2CCCC2C(=O)O)\\C#N",null,0.9633,1.195,4.118,489.6,3,7,127.9,0.08333,3,null,"ABS iGc"]
["MMV1542945","ACT-451840",null,"CC(C)(C)c1ccc(cc1)/C=C/C(=O)N(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1",null,2.264,3.564,4.533,751,0,9,91.2,0.2623,16,null,"ABS iGc"]
["MMV000020","OZ277",null,"CC(C)(N)CNC(=O)C[C@@H]1CC[C@@]2(CC1)OOC3(O2)C4CC5CC(CC3C5)C4",null,2.175,1.527,1.934,392.5,2,6,82.81,0.1563,5,null,"ABS iGc"]
["Lestaurtinib","",null,"O=C(NC1)C2=C1C(C(C=CC=C3)=C3N45)=C4C6=C2C7=C(C=CC=C7)N6[C@@]8([H])C[C@](O)(CO)[C@]5(C)O8",null,1.01,3.15,3.15,439.5,3,7,88.65,0.025,1,null,"ABS iGc"]
["MMV000008","Chloroquine",null,"CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12",null,2.434,0.93,4.63,319.9,1,3,28.16,0.3478,8,null,"ABS iGc"]
["GD32","",null,"CCNCc1cc(cc(c1O)Nc1nc2ccccc2n1Cc1ccc(cc1)C(F)(F)F)C",null,0.4968,2.989,5.216,454.5,3,5,62.11,0.2222,8,null,"ABS iGc"]
["MMV665894","",null,"CC(=O)c1sc(NC(=O)Nc2ccc(C)cc2C)nc1C",null,1.93,3.295,3.295,303.4,2,5,71.09,0.2273,5,null,"ABS iGc"]
["SGI-1776 free base","",null,"CN1CCC(CC1)CNC2=NN3C(=NC=C3C4=CC(=CC=C4)OC(F)(F)F)C=C2",null,2.367,2.979,3.775,405.4,1,6,54.69,0.1875,6,null,"ABS iGc"]
["M 344","",null,"ONC(=O)CCCCCCNC(=O)c1ccc(cc1)N(C)C",null,3.618,0.5473,1.729,307.4,3,6,81.67,0.5,11,null,"ABS iGc"]
["MMV007907","",null,"Cc1ccc(Nc2nc(cs2)c3ccccn3)cc1",null,2.369,3.065,3.065,267.3,1,3,37.81,0.1429,3,null,"ABS iGc"]
["MMV000760","",null,"Oc1c(CN2CCN(CC2)c3ccccc3F)cc(Br)c4cccnc14",null,1.594,3.246,4.284,416.3,1,4,39.6,0.1034,3,null,"ABS iGc"]
["MMV000704","",null,"c1(Nc(cc2)ccc2N(CC3)CCN3C)c4c(ccc(OC)c4)ncc1C(OCC)=O",null,2.01,3.064,3.46,420.5,1,7,66.93,0.2059,7,null,"ABS iGc"]
["4-iodo-SAHA","4-iodo-SAHA",null,"IC1=CC=C(NC(CCCCCCC(NO)=O)=O)C=C1",null,2.94,0.9484,2.708,390.2,3,5,78.43,0.5,10,null,"ABS iGc"]
["CAY10603","",null,"ONC(=O)CCCCCCNC(=O)c1noc(c1)c1ccc(cc1)NC(=O)OC(C)(C)C",null,1.84,1.387,2.805,446.5,4,10,142.8,0.4545,15,null,"ABS iGc"]
["Givinostat (ITF2357)","Givinostat (ITF2357)",null,"CCN(CC)Cc1ccc2cc(ccc2c1)COC(=O)Nc3ccc(cc3)C(=O)NO",null,1.757,2.149,3.37,421.5,3,7,90.9,0.3333,11,null,"ABS iGc"]
["ITF 2357","",null,"CCN(CC)Cc1ccc2cc(ccc2c1)COC(=O)Nc3ccc(cc3)C(=O)NO",null,1.757,2.149,3.37,421.5,3,7,90.9,0.3333,11,null,"ABS iGc"]
["Celastrol","Celastrol",null,"O=C(OC)C1(C)CCC2(C)CCC3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)C4(C)CCC3(C)C2C1",null,0.341,4.495,4.495,464.6,1,4,63.6,0.05263,2,null,"ABS iGc"]
["Triclosan","Triclosan",null,"ClC1=C(OC2=CC=C(Cl)C=C2O)C=CC(Cl)=C1",null,1.241,4.95,4.95,289.5,1,2,29.46,0.1111,2,null,"ABS iGc"]
["GSK1070916","",null,"CN(C)CC1=CC=CC(C2=CC3=C(C4=CN(CC)N=C4C5=CC=C(NC(N(C)C)=O)C=C5)C=CN=C3N2)=C1",null,1.123,3.315,4.418,507.6,2,8,82.08,0.2143,9,null,"ABS iGc"]
["Fedratinib (SAR302503, TG101348)","Fedratinib (SAR302503, TG101348)",null,"CC(C)(C)NS(C1=CC=CC(NC2=NC(NC3=CC=C(OCCN4CCCC4)C=C3)=NC=C2C)=C1)(=O)=O",null,1.525,2.833,4.447,524.7,3,9,108.5,0.275,11,null,"ABS iGc"]
["GD19","",null,"CCN(CC)Cc1cccc(c1O)Nc1nc2ccccc2n1Cc1ccc(cc1)C#N",null,1.408,2.75,4.448,425.5,2,6,77.11,0.2571,9,null,"ABS iGc"]
["MI-463","",null,"CC1=C(C=CC2=C1C=C(N2)C#N)CN3CCC(CC3)NC4=C5C=C(SC5=NC=N4)CC(F)(F)F",null,0.6452,3.37,5.386,484.5,2,6,80.63,0.1842,7,null,"ABS iGc"]
["MMV666597","",null,"CCCCCCc1cc2C=C(C(=Nc3ccccc3C)Oc2cc1O)c4nc5ccccc5[nH]4",null,-0.04394,7.336,7.336,451.6,2,5,74.41,0.1842,7,null,"ABS iGc"]
["MMV396749","",null,"C12(Nc(cccc3)c3c4n1c5c(cccc5)n4)C(=O)Nc(ccc(OC)c6)c26",null,2.223,2.472,2.597,368.4,2,6,68.18,0.0303,1,null,"ABS iGc"]
["MMV1582617","NVP-INE963",null,"NCC1(O)CCN(CC1)c1nn2c(s1)ncc2c1ccc(nc1OC)C(C)C",null,2.844,1.538,1.541,402.5,2,8,101.8,0.1613,5,null,"ABS iGc"]
["Nigericin","Nigericin",null,"CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C6C(CC(C(O6)(CO)O)C)C)C)C)C)OC",null,0.9352,2.268,3.773,725,3,11,142.4,0.1607,9,null,"ABS iGc"]
["Epoxomycin","Epoxomycin",null,"CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(CO1)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C",null,2.985,1.491,1.491,554.7,4,11,157.4,0.5128,20,null,"ABS iGc"]
["GD35","",null,"CCNCc1cc(cc(c1O)Nc1nc2ccccc2n1Cc1ccc(cc1)C(F)(F)F)Cl",null,0.9379,3.533,5.212,474.9,3,5,62.11,0.2222,8,null,"ABS iGc"]
["MMV011895","",null,"Nc1ccc(cc1)c2nc3cc(Oc4ccc(Oc5ccc6[nH]c(nc6c5)c7ccc(N)cc7)cc4)ccc3[nH]2",null,-0.4149,4.374,4.569,524.6,4,8,127.9,0.1304,6,null,"ABS iGc"]
["TG101209","",null,"CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)N4CCN(CC4)C",null,1.997,2.829,3.866,509.7,3,9,102.5,0.2051,8,null,"ABS iGc"]
["CBHA","",null,"ONC(=O)\\C=C/c1cccc(c1)C(=O)NO",null,4.132,-0.9567,0.2714,222.2,4,6,98.66,0.3125,5,null,"ABS iGc"]
["DM7","",null,"O=C(CN1CCC(CC1)Nc1nc2ccccc2n1Cc1ccc(F)cc1)c1ccc(OC)cc1",null,1.015,3.299,4.386,472.6,1,6,59.39,0.2051,8,null,"ABS iGc"]
["MMV000025","Pyronaridine",null,"COc1ccc2nc3cc(Cl)ccc3c(Nc4cc(CN5CCCC5)c(O)c(CN6CCCC6)c4)c2n1",null,1.515,3.863,3.985,518,2,7,73.75,0.1667,7,null,"ABS iGc"]
["GD38","",null,"CCN(CC)Cc1c(c(ccc1Cl)Nc1nc2ccccc2n1Cc1ccc(cc1)C(F)(F)F)O",null,0.654,4.246,5.902,503,2,5,53.32,0.2368,9,null,"ABS iGc"]
["CLM-19","",null,"CS(=O)(=O)c1ccc(cc1)c2cnn3ccc(cc23)c4cccc(c4)S(=O)(=O)C5CC5",null,0.9161,3.342,3.342,452.5,0,6,85.58,0.1429,5,null,"ABS iGc"]
["MMV674850","",null,"CS(=O)(=O)c1ccc(cc1)c2cnn3ccc(cc23)c4cccc(c4)S(=O)(=O)C5CC5",null,0.9161,3.342,3.342,452.5,0,6,85.58,0.1429,5,null,"ABS iGc"]
["DM8","",null,"O=C(Cc1ccc(OC)cc1)N1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1",null,1.122,2.736,4.104,472.6,1,6,59.39,0.2051,8,null,"ABS iGc"]
["Pracinostat (SB939)","Pracinostat (SB939)",null,"CCCCC1=NC2=C(N1CCN(CC)CC)C=CC(=C2)/C=C/C(=O)NO",null,3.028,0.6107,2.867,358.5,2,6,70.39,0.4074,11,null,"ABS iGc"]
["Belinostat (PXD101)","Belinostat (PXD101)",null,"C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)/C=C/C(=O)NO",null,3.006,0.2316,1.322,318.3,3,6,95.5,0.2609,6,null,"ABS iGc"]
["GSK-J4","",null,"COCC(=O)CCNc1cc(nc(n1)c1ccccn1)N1CCc2ccccc2CC1",null,0.9872,2.233,3.308,417.5,1,7,80.24,0.2353,8,null,"ABS iGc"]
["MMV000839","",null,"OC(CNCc1ccccc1)Cn2c3ccccc3c4ccccc24",null,1.38,2.105,4.186,330.4,2,3,37.19,0.2143,6,null,"ABS iGc"]
["Monensin","Monensin",null,"CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C",null,1.598,1.414,3.009,670.9,4,11,153.4,0.1961,10,null,"ABS iGc"]
["PC29","",null,"CS(=O)c1ccc(cc1)c1cnc2ccc(nn12)c1cccc(c1)C(=O)N1CCCCC1",null,0.6293,3.827,3.827,444.5,0,6,67.57,0.1389,5,null,"ABS iGc"]
["PBI.109","PBI.109",null,"Fc1cc2nc3c(c(cc(n3c2cc1F)NC1(CC1)c1ccccc1)C(F)(F)F)C#N",null,-0.6364,2.993,5.217,428.4,1,4,53.12,0.1429,5,null,"ABS iGc"]
["MMV000753","",null,"Oc1ccc(cc1)c2nc(c3ccc4oc5ccc(cc5c4c3)c6[nH]c(nc6c7ccccc7)c8ccc(O)cc8)c([nH]2)c9ccccc9",null,-1.403,7.223,7.223,636.7,4,7,111,0.1053,6,null,"ABS iGc"]
["Pyroxamide","Pyroxamide",null,"O=C(CCCCCCC(NO)=O)NC1=CC=CN=C1",null,3.508,0.06394,1.402,265.3,3,6,91.32,0.5263,10,null,"ABS iGc"]
["GD24","",null,"CCN(CC)Cc1cccc(c1O)Nc1nc2ccccc2n1Cc1ccc(cc1)C(F)(F)F",null,1.014,3.653,5.412,468.5,2,5,53.32,0.2432,9,null,"ABS iGc"]
["MMV006962","",null,"Clc1ccc(cc1)C(=O)Nc2ccc(cc2)c3nc4cc(NC(=O)c5ccc(Cl)cc5)ccc4[nH]3",null,-0.1223,5.321,5.321,501.4,3,6,86.88,0.1795,7,null,"ABS iGc"]
["HC Toxin","HC Toxin",null,"[H][C@@]12C(N([H])[C@@H](C)C(N([H])[C@H](C)C(N([H])[C@](CCCCCC([C@@H]3CO3)=O)([H])C(N1CCC2)=O)=O)=O)=O",null,3.387,0.7373,0.7373,436.5,3,10,137.2,0.2121,7,null,"ABS iGc"]
["BI-847325","",null,"O=C(NCC)C#CC1=CC2=C(/C(C(N2)=O)=C(NC3=CC=C(CN(C)C)C=C3)/C4=CC=CC=C4)C=C1",null,1.671,2.647,3.787,464.6,3,6,73.47,0.2368,9,null,"ABS iGc"]
["MMV007224","",null,"Brc1ccc(Nc2nc3ccccc3nc2Nc4ccc(Br)cc4)cc1",null,-0.365,5.982,5.982,470.2,2,4,49.84,0.1379,4,null,"ABS iGc"]
["GD40","",null,"Cc1cc(c(c(c1)Nc1nc2cc(c(cc2n1Cc1ccc(cc1)C(F)(F)F)F)F)O)CNC(C)(C)C",null,-0.7471,3.163,5.781,518.5,3,5,62.11,0.2,8,null,"ABS iGc"]
["MMV000073","Cipargamin/KAE609/NITD609",null,"CC1Cc2c3cc(F)c(cc3[nH]c2C2(N1)C(=O)Nc1c2cc(Cl)cc1)Cl",null,1.145,2.683,3.719,390.2,3,4,56.92,0,0,null,"ABS iGc"]
["Abexinostat (PCI-24781)","Abexinostat (PCI-24781)",null,"O=C(NO)C1=CC=C(OCCNC(C2=C(CN(C)C)C3=C(C=CC=C3)O2)=O)C=C1",null,2.822,1.108,1.867,397.4,3,8,104,0.3226,10,null,"ABS iGc"]
["MMV000022","Piperaquine",null,"Clc1ccc2c(ccnc2c1)N3CCN(CCCN4CCN(CC4)c5ccnc6cc(Cl)ccc56)CC3",null,1.514,4.267,4.532,535.5,0,6,38.74,0.1429,6,null,"ABS iGc"]
["MMV000003","Artemether",null,"CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3",null,2.063,2.935,2.935,298.4,0,5,46.15,0.04167,1,null,"ABS iGc"]
["MMV1581373","KAE609 analog",null,"C[C@H]1CC2=C([C@]3(N1)C4=C(C=CC(=C4)Cl)NC3=O)NC5=CC(=C(C=C25)F)Cl",null,1.103,2.682,3.719,390.2,3,4,56.92,0,0,null,"ABS iGc"]
["GD36","",null,"CC(C)(C)NCc1cc(cc(c1O)Nc1nc2ccccc2n1Cc1ccc(cc1)C(F)(F)F)Cl",null,0.5828,3.785,5.766,503,3,5,62.11,0.2105,8,null,"ABS iGc"]
["MMV011436","",null,"CC(C)(C)c1ccc(cc1)C2CC(=C3C(N(C(=O)c4ccccc4Cl)c5ccccc5N=C3C2)c6ccc(F)cc6)O",null,-2.82,7.569,7.569,579.1,1,4,52.9,0.1064,5,null,"ABS iGc"]
["MMV000013","HYDROXYCHLOROQUINE SULFATE",null,"CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12",null,3.05,0.9564,3.657,335.9,2,4,48.39,0.375,9,null,"ABS iGc"]
["MI-136","",null,"N#CC1=CC2=CC(CN3CCC(NC4=C(C=C(CC(F)(F)F)S5)C5=NC=N4)CC3)=CC=C2N1",null,0.8001,3.389,5.011,470.5,2,6,80.63,0.1892,7,null,"ABS iGc"]
["MMV666692","",null,"CCCCCCc1cc2C=C(C(=O)Oc2cc1O)c3csc(C=Cc4ccccc4)n3",null,0.07042,6.534,6.534,431.5,1,4,63.33,0.2353,8,null,"ABS iGc"]
["Tenovin-6","Tenovin-6",null,"CC(C)(C)c1ccc(cc1)C(=O)NC(=S)Nc2ccc(cc2)NC(=O)CCCCN(C)C",null,1.378,2.316,4.259,454.6,3,6,73.47,0.3939,13,null,"ABS iGc"]
["MMV000068","Tetracycline",null,"CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O",null,2.782,-0.6165,-1.47,444.4,6,10,181.6,0.05714,2,null,"ABS iGc"]
["MMV665902","",null,"OC(CN1C(=N)N(CCN2CCCCC2)c3ccccc13)c4cccc(Br)c4",null,2.601,2.068,3.378,443.4,2,5,57.18,0.1935,6,null,"ABS iGc"]
["MMV023367","",null,"Nc1ncc(cc1c2nc3cc(F)ccc3[nH]2)c4cn[nH]c4",null,1.612,1.831,1.799,294.3,3,6,96.27,0.08,2,null,"ABS iGc"]
["MMV019127","",null,"CCN(Cc1ccccc1)C2CCN(Cc3cc(Br)ccc3O)CC2",null,3.299,2.474,4.714,403.4,1,3,26.71,0.2222,6,null,"ABS iGc"]
["MMV1578884","CRS-3123",null,"Oc1cc(NCCCN[C@@H]2CCOc3c(Br)cc(Br)cc23)nc4ccsc14",null,0.4757,2.521,3.958,513.2,3,5,66.41,0.2,6,null,"ABS iGc"]
["GD33","",null,"Cc1cc(c(c(c1)Nc1nc2ccccc2n1Cc1ccc(cc1)C(F)(F)F)O)CNC(C)(C)C",null,0.1238,3.268,5.813,482.5,3,5,62.11,0.2105,8,null,"ABS iGc"]
["MMV642944","",null,"CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)c3ccc(nc3)C(F)(F)F",null,0.6878,2.489,2.969,394.4,1,6,98.83,0.1379,4,null,"ABS iGc"]
["Puromycin","Puromycin",null,"COC1=CC=C(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)N2C=NC3=C2N=CN=C3N(C)C)C=C1",null,3.225,0.6439,-0.1577,471.5,4,12,160.9,0.2432,9,null,"ABS iGc"]
["MMV665820","",null,"COc1ccc2C(=O)C=C(Oc2c1)C(Cl)(Cl)Cl",null,1.875,3.416,3.416,293.5,0,3,39.44,0.1111,2,null,"ABS iGc"]
["MMV019266","",null,"Cc1sc2ncnc(Sc3nc4ccccc4[nH]3)c2c1C",null,0.7531,4.192,4.192,312.4,1,4,54.46,0.08333,2,null,"ABS iGc"]
["LLY-507","",null,"N#CC1=CC(C(NCCCN2CCCC2)=O)=CC(C3=CC=CC=C3N4CCN(CCN5C=C(C)C6=C5C=CC=C6)CC4)=C1",null,1.59,4.112,4.846,574.8,1,7,67.54,0.25,12,null,"ABS iGc"]
["CAY10398","",null,"ONC(=O)CCCCCNC(=O)c1ccc(cc1)N(C)C",null,4.008,0.2993,1.178,293.4,3,6,81.67,0.4762,10,null,"ABS iGc"]
["MMV666116","",null,"Oc1ccccc1CN2CCC3(CCCN(Cc4ccccc4F)C3)C2",null,3.01,2.465,2.866,354.5,1,3,26.71,0.1379,4,null,"ABS iGc"]
["GD41","",null,"CCNCc1cc(cc(c1O)Nc1nc2cc(c(cc2n1Cc1ccc(cc1)C(F)(F)F)F)F)Cl",null,0.01797,3.314,5.182,510.9,3,5,62.11,0.2105,8,null,"ABS iGc"]
["DM-36","",null,"CC(C)(C)c1nc(on1)c1ccc(CCN2CCC(Nc3nc4ccccc4n3C)CC2)cc1",null,1.67,2.864,5.146,458.6,1,7,72.01,0.1842,7,null,"ABS iGc"]
["MMV000014","Lumefantrine",null,"CCCCN(CCCC)CC(O)c1cc(Cl)cc2\\C(=C/c3ccc(Cl)cc3)\\c4cc(Cl)ccc4c12",null,-0.2291,5.837,8.018,528.9,1,2,23.47,0.2632,10,null,"ABS iGc"]
["PM3a","Jozimine A2",null,"CC1Cc2ccc(c(O)c2C(C)N1)c1c(C)c(c(O)c2c1cccc2OC)c1c(O)c2c(cccc2OC)c(c2ccc3CC(C)NC(C)c3c2O)c1C",null,-0.03896,4.004,5.972,724.9,6,8,123.4,0.08197,5,null,"ABS iGc"]
["Cycloheximidine","Cycloheximidine",null,"CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C",null,3.627,0.5502,0.5502,281.3,2,5,83.47,0.1429,3,null,"ABS iGc"]
["Ellagic acid","",null,"OC1=C(O)C=C2C(C3=C4C=C(O)C(O)=C3OC2=O)=C1OC4=O",null,2.867,1.572,1.572,302.2,4,8,141.3,0,0,null,"ABS iGc"]
["GM45","",null,"CC(C=C1)=CC=C1CNC2=CC(C(F)(F)F)=C(C#N)C3=NC4=CC(Cl)=C(Cl)C=C4N32",null,-0.2222,4.284,6.134,449.3,1,4,53.12,0.1515,5,null,"ABS iGc"]
["MMV665785","",null,"CC(C)(C)c1ccc(O)c(CNC2CCCCC2)c1",null,1.91,1.283,4.601,261.4,2,2,32.26,0.2,4,null,"ABS iGc"]
["MMV665789","",null,"CC(NCc1ccccc1)c2cc(Cl)ccc2O",null,2.774,1.77,4.012,261.7,2,2,32.26,0.2105,4,null,"ABS iGc"]
["MMV019662","",null,"COc1ccc(cc1)N2CCN(CC2)C(CNC(=O)C3CCCCC3)c4ccc5OCOc5c4",null,2.361,3.45,4.206,465.6,1,7,63.27,0.2105,8,null,"ABS iGc"]
["MMV665929","",null,"CCCCNCC(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2",null,1.841,2.712,4.015,338.3,2,2,32.26,0.3043,7,null,"ABS iGc"]
["MMV000634","",null,"CC1CCCCN1CCCNC(=O)c2ccc3c(c2)sc4nc(cn34)c5ccc(F)cc5",null,0.9441,3.582,4.994,450.6,1,5,49.64,0.1944,7,null,"ABS iGc"]
["MMV000788","",null,"CC(C)OCc1cc(CN2CCN(CC2)c3cccc(Cl)c3)c(O)c4ncccc14",null,1.106,3.669,4.295,426,1,5,48.83,0.1818,6,null,"ABS iGc"]
["MMV000061","Methylene Blue",null,"CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C",null,2.78,2.347,4.105,284.4,0,3,19.37,0.09091,2,null,"ABS iGc"]
["B-II.4","B-II.4",null,"CCN(CC1=CC=C(Cl)C=C1O)CCNC2=NC3=CC=CC=C3N2",null,2.976,1.73,3.517,344.8,3,5,64.18,0.2692,7,null,"ABS iGc"]
["MMV019918","",null,"Clc1cc(Br)ccc1c2oc(CNCC3CCNCC3)cc2",null,2.594,2.124,3.901,383.7,2,3,37.2,0.2083,5,null,"ABS iGc"]
["ACT-451840","ACT-451840",null,"CC(C)(C)c1ccc(cc1)/C=C/C(=O)N(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1",null,2.264,3.564,4.533,751,0,9,91.2,0.2623,16,null,"ABS iGc"]
["MMV665941","",null,"CN(C)c1ccc(cc1)C(O)(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C",null,2.73,2.501,2.836,389.5,1,4,29.95,0.1935,6,null,"ABS iGc"]
["MMV000848","",null,"OC(CNC1CCCC1)Cn2c3ccccc3c4ccccc24",null,1.836,1.673,4.072,308.4,2,3,37.19,0.1923,5,null,"ABS iGc"]
["MMV674143","Cladosporin",null,"C[C@H]1CCC[C@H](CC2Cc3cc(O)cc(O)c3C(=O)O2)O1",null,1.579,3.58,3.58,292.3,2,5,75.99,0.08696,2,null,"ABS iGc"]
["MMV009015","",null,"OC(COc1ccccc1C(=O)CCc2ccccc2)CN3CCCCC3",null,2.208,2.153,3.364,367.5,1,4,49.77,0.3103,9,null,"ABS iGc"]
["MMV000056","Ferroquine (SSR97193)",null,"CN(CC1=C(CNc2ccnc3c2ccc(c3)Cl)C=C(C1)[Fe]C1=CC=CC1)C",null,1.641,2.548,4.386,433.8,1,3,28.16,0.2258,7,null,"ABS iGc"]
["MMV000443","",null,"CCOc1ccc2OCN(Cc3ccc(Cl)cc3)Cc2c1",null,1.765,3.384,3.859,303.8,0,3,21.7,0.1739,4,null,"ABS iGc"]
["MMV034136","",{"$nulls":3},"","","","",null,null,"","",null,null,"ABS iGc"]
["KS47","",null,"N#CC1=C(C2=CC=C(C(OC)=O)C=C2)C=C(NCCNCC)N3C1=NC4=C3C=CC=C4",null,1.23,2.037,3.537,413.5,2,7,91.45,0.2647,9,null,"ABS iGc"]
["WEHI-842","WEHI-842",null,"CC(C)CC(NC(=O)C(NC(=O)C(CCONC(=N)N)NC(=O)OCc1ccccc1)C(C)C)C(O)CC(=O)NCCc1ccccc1",null,1.898,2.734,1.647,669.8,8,14,217,0.5306,26,null,"ABS iGc"]
["MMV665786","",null,"Clc1ccc2OC(=O)C=C(NC3CCN(CCCc4ccccc4)CC3)c2c1",null,1.341,4.034,4.985,396.9,1,4,45.48,0.1935,6,null,"ABS iGc"]
["MMV000015","Mefloquine",null,"O[C@H]([C@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F",null,1.793,2.03,3.555,378.3,2,3,45.15,0.1429,4,null,"ABS iGc"]
["MMV670325","",null,"CCOc1ccc(Cl)c2[C@@H](CN)OB(O)c12",null,3.856,0.08585,1.367,241.5,2,4,64.71,0.1765,3,null,"ABS iGc"]
["MMV000014","Lumefantrine",null,"CCCCN(CCCC)CC(O)c1cc(Cl)cc2\\C(=C/c3ccc(Cl)cc3)\\c4cc(Cl)ccc4c12",null,-0.2291,5.837,8.018,528.9,1,2,23.47,0.2632,10,null,"ABS iGc"]
["MMV390482","SJ733",null,"N#Cc1cc(ccc1F)NC(=O)C1c2ccccc2C(=O)N(C1c1cccnc1)CC(F)(F)F",null,-0.6137,3.945,3.945,468.4,1,6,86.09,0.1892,7,null,"ABS iGc"]
["KS41","",null,"ClC(C=C1)=CC=C1C2=C(C#N)C(N3C(NCCNCC)=C2)=NC4=C3C=CC=C4",null,1.017,3.055,4.065,389.9,2,5,65.15,0.2258,7,null,"ABS iGc"]
["GD42","",null,"CC(C)(C)NCc1cc(cc(c1O)Nc1nc2cc(c(cc2n1Cc1ccc(cc1)C(F)(F)F)F)F)Cl",null,-0.2845,3.555,5.72,538.9,3,5,62.11,0.2,8,null,"ABS iGc"]
["MMV643121","M5717 (DDD107498)",null,"O=C(NCCN1CCCC1)c1cc(nc2ccc(F)cc12)c1ccc(cc1)CN1CCOCC1",null,2.337,3.101,3.318,462.6,1,6,57.7,0.2105,8,null,"ABS iGc"]
["DDD107498","M5717",null,"O=C(NCCN1CCCC1)c1cc(nc2ccc(F)cc12)c1ccc(cc1)CN1CCOCC1",null,2.337,3.101,3.318,462.6,1,6,57.7,0.2105,8,null,"ABS iGc"]
["MMV000005","Artesunate",null,"C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4",null,1.626,0.3958,2.532,384.4,1,8,100.5,0.1667,5,null,"ABS iGc"]
["MMV000001","Amodiaquine",null,"CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O",null,1.557,2.599,4.248,355.9,2,4,48.39,0.2222,6,null,"ABS iGc"]
["MMV665841","",null,"CCCc1cc(O)c2C3=C(CN(C)CC3)C(=O)Oc2c1",null,3.707,1.723,2.364,273.3,1,4,53.68,0.09091,2,null,"ABS iGc"]
["coumarin-SAHA","coumarin-SAHA",null,"O=C(CCCCCCC(NO)=O)NC1=CC2=C(C(C)=CC(O2)=O)C=C1",null,2.327,1.228,2.595,346.4,3,7,108.6,0.3846,10,null,"ABS iGc"]
["CUDC-101","CUDC-101",null,"COC1=CC2=C(C(NC3=CC=CC(C#C)=C3)=NC=N2)C=C1OCCCCCCC(NO)=O",null,0.5287,1.993,3.825,434.5,3,8,105.6,0.3824,13,null,"ABS iGc"]
["MMV000004","DHA",null,"C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4",null,2.363,2.19,2.19,284.3,1,5,57.15,0,0,null,"ABS iGc"]
["MMV396703","",null,"c12c(ncnc1NCCN(CC)CC)c3c(ccc(Cl)c3)[nH]2",null,2.799,1.767,3.974,317.8,2,5,56.84,0.25,6,null,"ABS iGc"]
["MMV666061","",null,"COc1cccc(O)c1CN2CCC3(CCCN(Cc4ccc(F)cc4)C3)C2",null,3.042,2.504,2.671,384.5,1,4,35.94,0.1613,5,null,"ABS iGc"]
["KS66","",null,"CC1=C(NCCNCC)N2C(C(C#N)=C1C3=CC=C(C(F)(F)F)C=C3)=NC4=C2C=CC=C4",null,0.5813,3.18,4.809,437.5,2,5,65.15,0.2286,8,null,"ABS iGc"]
["PBI.58","",null,"N#CC1=C(C(F)(F)F)C=C(NC2=CC(OC(F)(F)F)=CC=C2)N3C1=NC4=CC=CC=C43",null,0.3337,5.295,5.295,436.3,1,5,62.35,0.1765,6,null,"ABS iGc"]
["MMV085583","",null,"CCCCCC(=O)N1C(C2=C(O)CC(CC2=Nc3ccccc13)c4ccc(OC)c(OC)c4)c5ccc(cc5)C(F)(F)F",null,-0.7672,6.706,6.706,592.6,1,6,71.36,0.2128,10,null,"ABS iGc"]
["MMV665831","",null,"CCOC(=O)c1c(NC(=O)c2ccccc2)sc3c(O)c(CN(CC)CC)ccc13",null,1.533,2.725,4.456,426.5,2,6,78.87,0.3125,10,null,"ABS iGc"]
["MMV020438","",null,"COc1cc(Nc2ccc3cc(ccc3n2)S(=O)(=O)N4CCCCC4C)cc(OC)c1OC",null,0.6983,2.894,2.894,471.6,1,8,89.99,0.1944,7,null,"ABS iGc"]
["MMV000011","Doxycycline hydrochloride",null,"C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O",null,2.667,-0.01463,-0.2456,444.4,6,10,181.6,0.05714,2,null,"ABS iGc"]
["MMV000028","Trimethoprim",null,"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",null,3.14,0.5,1.52,290.3,2,7,105.5,0.2273,5,null,"ABS iGc"]
["MMV000043","Tafenoquine",null,"COc1cc(C)c2c(Oc3cccc(c3)C(F)(F)F)c(OC)cc(NC(C)CCCN)c2n1",null,0.9993,2.717,4.045,463.5,2,6,78.63,0.2857,10,null,"ABS iGc"]
["MMV019721","MMV019721",null,"CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc3nc(C)sc3c2",null,0.7575,3.794,3.794,438,1,6,79.37,0.2333,7,null,"ABS iGc"]
["MMV666054","",null,"COc1ccc(cc1)C(=O)NC(c2ccc(Cl)cc2Cl)c3cc(Cl)c4cccnc4c3O",null,-0.7263,5.439,5.439,487.8,2,5,71.45,0.1714,6,null,"ABS iGc"]
["MMV020500","",null,"CNCCCNc1ccnc2cc(Cl)ccc12",null,3.247,0.8647,2.154,249.7,2,3,36.95,0.2778,5,null,"ABS iGc"]
["MMV007092","",null,"CCOc1ccc(CN2CCN(CC(O)COc3ccc(OCC(O)CN4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1",null,3.21,2.926,3.38,662.9,2,10,90.34,0.3462,18,null,"ABS iGc"]
["MMV665875","",null,"CN1C(=O)N(C)c2cc(CNCCNc3ccnc4cc(Cl)ccc34)ccc12",null,1.611,1.765,2.521,395.9,2,6,63.88,0.1935,6,null,"ABS iGc"]
["SC81458","SC81458",null,"NS(=O)(=O)c1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)NC(=O)Nc1cccc(c1)C(=N)N1CCN(CCCC)CC1",null,2.168,2.255,2.416,627.8,5,12,177.8,0.3043,14,null,"ABS iGc"]
["MMV666108","",null,"Clc1ccc(cc1)C2(CN3CCC(CC3)NC(=O)CCc4occc4)CCC2",null,1.962,2.682,4.28,400.9,1,4,45.48,0.2581,8,null,"ABS iGc"]
["MMV669810","",null,"CS(=O)(=O)c1ccc(cc1)c2cnn3ccc(nc23)c4cccc(c4)S(=O)(=O)C5CC5",null,0.9392,3.055,3.055,453.5,0,7,98.47,0.1429,5,null,"ABS iGc"]
["Apicidin","Apicidin",null,"O=C1C([C@@H](C)CC)NC([C@H](CC2=CN(OC)C3=C2C=CC=C3)NC([C@H](CCCCCC(CC)=O)NC([C@@]4([H])CCCCN41)=O)=O)=O",null,2.104,3.276,3.276,623.8,3,11,138.8,0.25,12,null,"ABS iGc"]
["MMV000031","Cycloheximide",null,"C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2",null,3.416,0.5502,0.5502,281.3,2,5,83.47,0.1429,3,null,"ABS iGc"]
["GNF179","GNF179",null,"CC1(C2=NC(=C(N2CCN1C(=O)CN)NC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)F)C",null,1.864,2.326,3.001,427.9,2,6,76.18,0.1515,5,null,"ABS iGc"]
["MMV669286","",null,"CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)S(=O)(=O)C5CC5",null,0.9392,3.055,3.055,453.5,0,7,98.47,0.1429,5,null,"ABS iGc"]
["MMV006656","",null,"CCOC(=O)C1=CN(C)C=C(C1c2cc(Br)c(OCC)c(OC)c2)C(=O)OCC",null,1.683,4.115,4.115,468.3,0,7,74.3,0.3333,10,null,"ABS iGc"]
["MMV665934","",null,"Brc1ccc(cc1)c2cc3C(=O)c4ccccc4c3nn2",null,-0.1008,4.097,4.097,337.2,0,3,42.85,0.04167,1,null,"ABS iGc"]
["PM3b","Jozibrevine C",null,"CC1Cc2ccc(c(O)c2C(C)N1)c1c(C)c(c(O)c2c1cccc2OC)c1c(O)c2c(cccc2OC)c(c2ccc3CC(C)NC(C)c3c2O)c1C",null,-0.03896,4.004,5.972,724.9,6,8,123.4,0.08197,5,null,"ABS iGc"]
["KS52","",null,"N#CC1=C(C2CCCCC2)C=C(NCCNCC)N3C1=NC4=C3C=CC=C4",null,1.505,2.109,4.101,361.5,2,5,65.15,0.2333,7,null,"ABS iGc"]
["SB939","",null,"CCN(CC)CCN1C2=C(N=C1CCCC)C=C(/C=C/C(NO)=O)C=C2",null,3.028,0.6107,2.867,358.5,2,6,70.39,0.4074,11,null,"ABS iGc"]
["MMV006455","",null,"CCCN(CCC)CC(O)COc1ccccc1C(=O)Nc2ccccc2",null,2.411,2.178,3.815,370.5,2,5,61.8,0.4286,12,null,"ABS iGc"]
["CLM-22","",null,"CS(=O)(=O)c1ccc(cc1)c2cnn3ccc(nc23)c4cccc(c4)S(=O)(=O)C5CC5",null,0.9392,3.055,3.055,453.5,0,7,98.47,0.1429,5,null,"ABS iGc"]
["MMV668436","",null,"CN(C)CCCNc1nc(nc2cc(sc12)c3ccc(cc3)C(F)(F)F)N4CCNCC4",null,2.369,2.41,4.211,464.6,2,6,56.32,0.2286,8,null,"ABS iGc"]
["MMV000356","",null,"c1(cc(Br)ccc1O)CN(CC2)CCN2Cc3cccc(F)c3",null,3.377,2.545,3.839,379.3,1,3,26.71,0.16,4,null,"ABS iGc"]
["MMV665852","",null,"Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl",null,0.4183,5.57,5.57,350,2,3,41.13,0.1905,4,null,"ABS iGc"]
["MMV000787","",null,"CCCOCc1cc(CN2CCN(CC2)c3cccc(Cl)c3)c(O)c4ncccc14",null,1.276,3.762,4.26,426,1,5,48.83,0.2121,7,null,"ABS iGc"]
["10-Sulfamide","10-Sulfamide",null,"NS(=O)(=O)NC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,2.348,1.451,1.451,362.4,2,8,109.1,0.07407,2,null,"ABS iGc"]
["Sulfamide","Sulfamide",null,"CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)NS(=O)(=O)N)C",null,2.348,1.451,1.451,362.4,2,8,109.1,0.07407,2,null,"ABS iGc"]
["AZD1480","",null,"ClC1=C(NC2=NNC(C)=C2)N=C(N[C@@H](C)C3=NC=C(F)C=N3)N=C1",null,0.909,1.767,2.685,348.8,3,8,104.3,0.1923,5,null,"ABS iGc"]
["Hesperadin","Hesperadin",null,"O=C(NC1=C/2C=C(NS(CC)(=O)=O)C=C1)C2=C(NC3=CC=C(CN4CCCCC4)C=C3)\\C5=CC=CC=C5",null,1.481,3.226,4.049,516.7,3,7,90.54,0.1951,8,null,"ABS iGc"]
["Pirarubicin","Pirarubicin",null,"COC1=C2C(C(C(C(O)=C(C[C@](C(CO)=O)(O)C[C@@H]3O[C@H]4C[C@H](N)[C@H](O[C@H]5OCCCC5)[C@H](C)O4)C3=C6O)=C6C2=O)=O)=CC=C1",null,0.5903,"1",1.604,627.6,5,13,204.3,0.14,7,null,"ABS iGc"]
["Resminostat","Resminostat",null,"CN(C)Cc1ccc(cc1)S(=O)(=O)n2ccc(c2)/C=C/C(=O)NO",null,3.438,-0.6915,1.263,349.4,2,7,91.64,0.28,7,null,"ABS iGc"]
["Tubastatin A","Tubastatin A",null,"CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO",null,2.803,1.528,2.322,335.4,2,5,57.5,0.1429,4,null,"ABS iGc"]
["M1","M1",null,"O=S1(=O)C=CN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C42OO3",null,1.628,2.033,2.033,399.5,0,7,74.3,0.03226,1,null,"ABS iGc"]
["MMV665807","",null,"Oc1ccc(Cl)cc1C(=O)Nc2cccc(c2)C(F)(F)F",null,1.856,4.304,4.304,315.7,2,3,49.33,0.1818,4,null,"ABS iGc"]
["MMV668399","MMV668399",null,"C(C1CCN(CC1)c2cc(nc(n2)c3ccncc3)c4cccnc4)N5CCOCC5",null,2.002,2.777,2.572,416.5,0,7,67.27,0.1429,5,null,"ABS iGc"]
["MMV000039","Artemisone",null,"C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4)N5CCS(=O)(=O)CC5",null,2.719,1.288,1.495,401.5,0,7,74.3,0.03226,1,null,"ABS iGc"]
["MMV643110","",null,"NC(=O)c1ccc(cc1)c2cnc(N)c(n2)c3ccc(nc3)C(F)(F)F",null,0.8151,2.297,2.447,359.3,2,6,107.8,0.1429,4,null,"ABS iGc"]
["MMV000043","Tafenoquine",null,"COc1cc(C)c2c(Oc3cccc(c3)C(F)(F)F)c(OC)cc(NC(C)CCCN)c2n1",null,0.9993,2.717,4.045,463.5,2,6,78.63,0.2857,10,null,"ABS iGc"]
["Sinefungin","Sinefungin",null,"NC1=NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@@H](C[C@@H](N)CC[C@H](N)C(O)=O)O3",null,3.099,-2.45,-4.395,381.4,6,12,208.6,0.2414,7,null,"ABS iGc"]
["MMV007591","",null,"COc1ccc(cc1)C(=O)C(CCC(CNC(C)(C)C)C(=O)c2ccc(OC)cc2)CNC(C)(C)C",null,0.7266,2.206,4.677,496.7,2,6,76.66,0.4054,15,null,"ABS iGc"]
["KS53","",null,"N#CC1=C(C2CCCC2)C=C(NCCNCC)N3C1=NC4=C3C=CC=C4",null,1.772,"2",3.685,347.5,2,5,65.15,0.2414,7,null,"ABS iGc"]
["MMV666686","",null,"COc1ccccc1C(=O)ON=C(N)Cc2cccc3ccccc23",null,0.2357,1.651,3.82,334.4,1,5,73.91,0.2222,6,null,"ABS iGc"]
["MMV1577530","MMV1577530",null,"CC(C)C[C@H](NC(=O)[C@H](CCO)NC(=O)[C@H](CCc1ccccc1)NC(=O)c2cnc(C)s2)\\C=C\\S(=O)(=O)C",null,2.152,1.917,1.917,578.7,4,10,154.6,0.45,18,null,"ABS iGc"]
["MMV000720","",null,"Cc1ccnc(NC(c2cccc(OCc3ccccc3)c2)c4ccc5cccnc5c4O)c1",null,-1.075,3.736,4.621,447.5,2,5,67.27,0.1842,7,null,"ABS iGc"]
["MMV397264","21A092",null,"CC(C)c1nc2ccccc2n1CC(=O)Nc3c(c(C)nn3C)c4ccc(Cl)cc4F",null,0.3257,4.76,4.76,439.9,1,6,64.74,0.1765,6,null,"ABS iGc"]
["MMV665878","",null,"COc1cccc(NC(=O)[C@H](C(C)C)N2C(=O)Nc3ccccc3C2=O)c1",null,2.392,2.128,2.128,367.4,2,7,93.19,0.2069,6,null,"ABS iGc"]
["KS9","",null,"N#CC1=C(C2=CC=C(C(F)(F)F)C=C2)C=C(NCCN3C=NC=C3)N4C1=NC5=C4C=CC=C5",null,0.5684,3.342,5.189,446.4,1,6,70.94,0.1892,7,null,"ABS iGc"]
["MMV666620","",null,"CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)C(=O)N5CCNCC5",null,2.298,1.675,1.898,461.5,1,8,96.67,0.1351,5,null,"ABS iGc"]
["MMV073843","",null,"CN(C)c1ccc(cc1)N=Cc2ccc(cc2)N3CCOCC3",null,2.721,2.445,3.588,309.4,0,4,28.07,0.16,4,null,"ABS iGc"]
["MMV000025","Pyronaridine",null,"COc1ccc2nc3cc(Cl)ccc3c(Nc4cc(CN5CCCC5)c(O)c(CN6CCCC6)c4)c2n1",null,1.515,3.863,3.985,518,2,7,73.75,0.1667,7,null,"ABS iGc"]
["MMV000001","Amodiaquine",null,"CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O",null,1.557,2.599,4.248,355.9,2,4,48.39,0.2222,6,null,"ABS iGc"]
["MMV666125","",null,"CC1=C(C(=O)c2ccccc2C1=O)CC(=O)c3cccc(c3)N(=O)=O",null,0.2359,3.559,3.559,335.3,0,6,97.03,0.1481,4,null,"ABS iGc"]
["PC22","",null,"CS(=O)c1ccc(cc1)c1cnc2ccc(nn12)c1cccc(c1)C(=O)NCC=C",null,0.8412,2.8,2.8,416.5,1,6,76.36,0.2121,7,null,"ABS iGc"]
["KS40","",null,"N#CC1=C(C2=CC=CC(C(F)(F)F)=C2)C=C(NCCNCC)N3C1=NC4=C3C=CC=C4",null,0.7856,3.041,4.439,423.4,2,5,65.15,0.2353,8,null,"ABS iGc"]
["HW15","",null,"CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,2.065,2.742,2.988,549.7,1,10,106.6,0.1163,5,null,"ABS iGc"]
["PM9","Dimer 9",null,"CC1Cc2c(C(C)N1)c(OC)cc(O)c2c1cc(c(O)c2c1cc(C)cc2OC)c1cc(c2c(O)cc(OC)c3C(C)NC(C)Cc23)c2cc(C)cc(OC)c2c1O",null,0.3459,4.037,5.518,784.9,6,10,141.9,0.1077,7,null,"ABS iGc"]
["GD29","",null,"CCN(CC)Cc1cccc(c1O)Nc1nc2ccccc2n1Cc1ccc(cc1)F",null,1.162,3.059,4.75,418.5,2,5,53.32,0.2353,8,null,"ABS iGc"]
["MMV000442","",null,"CC(C)(C)c1ccc2OCN(Cc3ccc(Cl)cc3)Cc2c1",null,1.037,3.968,4.86,315.8,0,2,12.47,0.125,3,null,"ABS iGc"]
["HW18","",null,"FC(F)(F)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,0.9808,3.074,3.951,560.6,0,8,77.54,0.09302,4,null,"ABS iGc"]
["KS17","",null,"CC(CCCN(CC)CC)NC1=CC(C2=CC=C(C(F)(F)F)C=C2)=C(C#N)C(N31)=NC4=C3C=CC=C4",null,0.4994,4.059,6.534,493.6,1,5,56.36,0.2821,11,null,"ABS iGc"]
["HW17","",null,"Fc1cccc(c1)S(=O)(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,1.581,2.675,3.421,510.6,0,8,77.54,0.075,3,null,"ABS iGc"]
["MMV1558277","",null,"COc1ccc(cc1)C2(N=C(N)N(C3CCCCC3)C2=O)c4ccc(OC)cc4",null,1.666,0.3954,3.406,393.5,1,6,77.15,0.1563,5,null,"ABS iGc"]
["MMV000019","Artefenomel (OZ439)",null,"C(CN1CCOCC1)Oc2ccc(cc2)[C@@H]3CC[C@@]4(CC3)OO[C@@]5(O4)[C@@H]6CC7C[C@@H](CC5C7)C6",null,2.01,2.799,2.983,469.6,0,6,49.39,0.125,5,null,"ABS iGc"]
["MMV009063","",null,"OC(CNC1CCCCC1)Cn2c3ccccc3c4ccccc24",null,1.586,1.755,4.463,322.4,2,3,37.19,0.1852,5,null,"ABS iGc"]
["MMV675081","",null,"Nc1ncc(nc1c2ccc(nc2)C(F)(F)F)c3ccc(cc3)C(=O)O",null,0.955,1.243,3.137,360.3,2,6,102,0.1429,4,null,"ABS iGc"]
["MMV665915","",null,"COc1ccc(cc1)c2nc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)sc2C",null,0.9587,2.784,2.784,420.5,1,6,85.36,0.2333,7,null,"ABS iGc"]
["MMV000963","",null,"n1c(NCc2ccccc2)c3c(cccc3)nc1Nc(cc4)ccc4OC",null,0.6931,3.216,4.644,356.4,2,5,59.07,0.2,6,null,"ABS iGc"]
["MMV665864","",null,"CCCCNc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1",null,1.789,1.515,3.756,294.4,3,6,74.76,0.381,8,null,"ABS iGc"]
["MMV390048","MMV0048",null,"CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(nc3)C(F)(F)F",null,0.8186,2.704,2.591,393.4,1,5,85.94,0.1379,4,null,"ABS iGc"]
["DM2","",null,"COc1ccc(cc1)CCNCCNc1nc2ccccc2n1Cc1ccc(F)cc1",null,0.8902,2.427,4.301,418.5,2,5,51.11,0.2941,10,null,"ABS iGc"]
["MMV1792684","TCMDC-135051",null,"CCN(CC)Cc1ccc(OC)c(c1)c2cc3c(ccnc3[nH]2)c4ccc(C(=O)O)c(c4)C(C)C",null,1.032,2.444,5.43,471.6,2,6,78.45,0.2368,9,null,"ABS iGc"]
["MMV674594","",null,"Nc1ncc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)O",null,0.8789,1.756,4.131,359.3,2,5,89.1,0.1429,4,null,"ABS iGc"]
["MMV665794","",null,"FC(F)(F)c1cccc(Nc2nc3ccccc3nc2Nc4cccc(c4)C(F)(F)F)c1",null,-0.2576,5.859,5.859,448.4,2,4,49.84,0.1714,6,null,"ABS iGc"]
["MMV666607","",null,"c1ccc2c(c1)[nH]c(n2)NN=Cc3ccc(cc3)N(=O)=O",null,1.608,2.768,2.768,281.3,2,7,98.89,0.1739,4,null,"ABS iGc"]
["HW19","",null,"Fc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,1.524,2.751,3.482,510.6,0,8,77.54,0.075,3,null,"ABS iGc"]
["MMV020549","",null,"CC1CCN(Cc2ccc(NC(=O)c3cc4ccc5cccnc5c4[nH]3)cc2)CC1",null,1.859,3.197,4.118,398.5,2,5,61.02,0.1471,5,null,"ABS iGc"]
["MMV666687","",null,"COc1cc(cc(OC)c1OC)C(=O)ON=C(N)Cc2cccc3ccccc23",null,0.7378,1.527,3.548,394.4,1,7,92.37,0.2581,8,null,"ABS iGc"]
["MMV000017","Naphthoquine",null,"CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)c4CCCCc4c1O",null,0.6349,3.01,5.073,410,3,4,57.18,0.1563,5,null,"ABS iGc"]
["MMV007113","",null,"c1ccc(cc1)C2=Nc3ccccc3N=C(c4ccccc4)c5ccccc25",null,-0.8078,5.649,5.649,358.4,0,2,24.72,0.0625,2,null,"ABS iGc"]
["MMV666079","",null,"Cc1ccc2cc3c(N)c4c(C)ccc(C)c4nc3nc2c1",null,0.2376,2.861,3.798,287.4,1,3,51.8,0,0,null,"ABS iGc"]
["MMV665924","",null,"COc1ccc(cc1)C(=O)C2CC2c3ccc(Cl)cc3",null,1.003,4.324,4.324,286.8,0,2,26.3,0.1818,4,null,"ABS iGc"]
["MMV020243","",null,"n1c(N(C)C)cc(C)nc1Nc(cc2)ccc2NC(=O)Nc3ccccc3",null,1.181,2.303,3.496,362.4,3,7,82.18,0.2414,7,null,"ABS iGc"]
["AR-42","AR-42",null,"ClC1=CC(NC(C2=C(C)NC(CCCC3=O)=C3C2C4=CC=CO4)=O)=C(Cl)C=C1",null,-0.004441,4.664,4.664,417.3,2,5,71.34,0.129,4,null,"ABS iGc"]
["HW13","",null,"CCCCS(=O)(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,2.608,2.174,3.184,472.6,0,8,77.54,0.1389,5,null,"ABS iGc"]
["MMV665830","",null,"CC1CC2=C(CC1CNCCCN(C)C)C(C)(C)CCC2",null,3.894,1.541,4.45,292.5,1,2,15.27,0.2727,6,null,"ABS iGc"]
["MMV006787","",null,"CC(C)CCNCC(O)Cn1c2ccccc2c3ccccc13",null,1.923,2.168,4.276,310.4,2,3,37.19,0.28,7,null,"ABS iGc"]
["CLM-1","",null,"CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)S(=O)(=O)C",null,1.343,2.502,2.502,427.5,0,7,98.47,0.125,4,null,"ABS iGc"]
["MMV652103","",null,"CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)S(=O)(=O)C",null,1.343,2.502,2.502,427.5,0,7,98.47,0.125,4,null,"ABS iGc"]
["MMV009952","(-)-Halofuginone",null,"O[C@@H]1CCCN[C@H]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O",null,2.042,0.6711,2.329,414.7,2,6,84.22,0.1538,4,null,"ABS iGc"]
["MMV396797","",null,"n1(nc(C)c2c3ccc(OC)c(OC)c3)c2ncc(C#N)c1N",null,1.964,1.017,2.288,309.3,1,7,98.46,0.16,4,null,"ABS iGc"]
["PM8","Ealapasamine C",null,"CC1Cc2c(C(C)N1)c(OC)cc(O)c2c1cc(c(O)c2c1cc(C)cc2OC)c1cc(c2c(O)cc3CC(C)NC(C)c3c2OC)c2cc(C)cc(OC)c2c1O",null,0.3459,4.051,5.518,784.9,6,10,141.9,0.1077,7,null,"ABS iGc"]
["MMV666021","",null,"Cc1ccc(cc1)c2cc3C(=O)c4ccccc4c3nn2",null,0.5182,3.329,3.329,272.3,0,3,42.85,0.04167,1,null,"ABS iGc"]
["MMV020788","",null,"Oc1ccccc1CNCC23CC4CC(CC(C4)C2)C3",null,2.052,1.254,3.837,271.4,2,2,32.26,0.1739,4,null,"ABS iGc"]
["CLM13","",null,"NC1=NC=C(C2=CC=C(C(O)=O)C=C2)N=C1C3=CN=C(C(F)(F)F)C=C3",null,0.955,1.243,3.137,360.3,2,6,102,0.1429,4,null,"ABS iGc"]
["SA33","",null,"CCCCCCCCn1c([n+](c2c1C(=O)c3ccccc3C2=O)CC(C)C)C",null,-0.1278,1.882,6.303,381.5,0,4,42.95,0.3,9,null,"ABS iGc"]
["PM10","Jozilebomine A",null,"CC1Cc2ccc(c(O)c2C(C)N1)c1cc(c(O)c2c1cc(C)cc2OC)c1c(O)c2c(cccc2OC)c(c2ccc3CC(C)NC(C)c3c2O)c1C",null,-0.03896,4.021,5.972,724.9,6,8,123.4,0.08197,5,null,"ABS iGc"]
["MMV011895","MMV011895",null,"Nc1ccc(cc1)c2nc3cc(Oc4ccc(Oc5ccc6[nH]c(nc6c5)c7ccc(N)cc7)cc4)ccc3[nH]2",null,-0.4149,4.374,4.569,524.6,4,8,127.9,0.1304,6,null,"ABS iGc"]
["MMV000570","",null,"CCc1ccc(Nc2cc(C)c3ccc(O)cc3n2)cc1",null,1.641,4.175,4.175,278.3,2,3,45.15,0.1304,3,null,"ABS iGc"]
["MMV666689","",null,"COc1ccc(cc1)Nc2nc(nc(n2)NN=Cc3ccc(cc3)O)Nc4ccc(cc4)N(=O)=O",null,-0.3398,3.781,3.781,472.5,4,12,162.4,0.2368,9,null,"ABS iGc"]
["MMV007384","",null,"COc1ccc(cc1)c2nc3cc(Cc4ccc5[nH]c(nc5c4)c6ccc(OC)cc6)ccc3[nH]2",null,0.455,5.112,5.112,460.5,2,6,75.82,0.15,6,null,"ABS iGc"]
["MMV001038","",null,"n1c(NCCO)c2c(cccc2)nc1Nc(ccc(C)c3C)c3",null,1.997,1.756,3.588,308.4,3,5,70.07,0.2,5,null,"ABS iGc"]
["MMV1576861","",null,"C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2ccc(cc2)C(=O)N3CCN(C)CC3)c4ccccc4",null,2.806,1.704,2.811,514.7,3,7,84.91,0.2927,12,null,"ABS iGc"]
["MMV390048","",null,"CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(nc3)C(F)(F)F",null,0.8186,2.704,2.591,393.4,1,5,85.94,0.1379,4,null,"ABS iGc"]
["MMV001246","",null,"CSc1ccccc1C(=O)Nc2nc(cs2)c3ccccn3",null,1.747,3.118,3.118,327.4,1,4,54.88,0.2083,5,null,"ABS iGc"]
["Artemisox","Artemisox",null,"O=S1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C42OO3",null,3.23,1.7,1.921,385.5,0,6,57.23,0.03333,1,null,"ABS iGc"]
["MMV303733","",null,"COc1ccc(CNC(=O)C(NS(=O)(=O)c2ccc3nc(C)sc3c2)C(C)C)cc1",null,1.694,3.83,3.83,447.6,2,7,97.39,0.2813,9,null,"LGc mGc"]
["MMV666686","",null,"COc1ccccc1C(=O)ON=C(N)Cc2cccc3ccccc23",null,0.2357,1.651,3.82,334.4,1,5,73.91,0.2222,6,null,"LGc mGc"]
["MMV666687","",null,"COc1cc(cc(OC)c1OC)C(=O)ON=C(N)Cc2cccc3ccccc23",null,0.7378,1.527,3.548,394.4,1,7,92.37,0.2581,8,null,"LGc mGc"]
["NCGC00091563","Tetramethylthiuram disulfide",null,"CN(C)C(=S)SSC(=S)N(C)C",null,2.1,1.73,1.73,240.4,0,2,6.48,0.4545,5,null,"LGc mGc"]
["TCMDC-125520","",null,"CC(C)c1ccc(NC(=S)NN=Cc2ccccn2)cc1",null,1.296,3.263,3.263,298.4,2,4,49.31,0.2727,6,null,"LGc mGc"]
["TCMDC-124011","",null,"c1cc(ccc1c2c3ccc(cc3s(=O)c2Cl)Cl)Cl",null,-1.001,5.855,5.855,329.6,0,1,17.07,0.04762,1,null,"LGc mGc"]
["MMV1633967","",null,"O=C(OCC)NC3=NC2=NC(=C(C1=CC=CC=C1)N=C2C(=C3)NC(CC(CN(CC)CC)C)C)C4=CC=CC=C4",null,0.2901,4.296,5.735,540.7,2,8,92.27,0.3256,14,null,"LGc mGc"]
["MMV1580843","",null,"C[Si]1(C)CCN(Cc2cc(c3ccc(Cl)cc3)n(n2)c4ccc(Cl)cc4)CC1",null,1.066,4.217,5.093,430.4,0,3,21.06,0.129,4,null,"LGc mGc"]
["HW29","",null,"O=S(=O)(NC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3)N1CCN(CC1)c1ccccn1",null,1.347,2.649,2.555,508.6,1,10,102.5,0.1,4,null,"LGc mGc"]
["MMV1782353","",null,"CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnc3occc3c2)CCN1C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56",null,2.155,2.96,3.725,653.8,4,10,131.2,0.2642,14,null,"LGc mGc"]
["MMV1581558","",null,"Cc1cccc(C)c1C(=O)Nc2nc(cc3ccccc23)c4ccccn4",null,-0.1696,3.983,3.983,353.4,1,4,54.88,0.1333,4,null,"LGc mGc"]
["Sirtinol","Sirtinol",null,"O=C(N([H])C(C1=CC=CC=C1)C)C(C=CC=C2)=C2/N=C/C3=C(O)C=CC4=C3C=CC=C4",null,0.04791,4.804,4.804,394.5,2,4,61.69,0.1818,6,null,"LGc mGc"]
["MMV642550","",null,"S1C(=NC=C1)NC(C3=C(O)C2=NC=CC=C2C=C3)C4=CC(=CC=C4)O",null,0.8764,1.699,3.138,349.4,3,5,78.27,0.1429,4,null,"LGc mGc"]
["MMV1581551","",null,"C1CN(CCN1)c2nn3c(nnc3c4ccccc24)c5ccccc5",null,2.962,2.534,2.602,330.4,1,6,58.35,0.06897,2,null,"LGc mGc"]
["MMV1580488","ML324",null,"O=C(NCCCN(C)C)C3=CC=C(C2=CC1=CC=CN=C1C(=C2)O)C=C3",null,2.311,1.52,2.573,349.4,2,5,65.46,0.25,7,null,"LGc mGc"]
["TCMDC-137282","",null,"c1ccc2c(c1)c(ccc2OCC(F)(F)F)CCNCCCCNCCc3ccc(c4c3cccc4)OCC(F)(F)F",null,-0.903,4.28,6.558,592.6,2,4,42.52,0.3778,17,null,"LGc mGc"]
["MMV1782217","",null,"Cc1onc(NS(=O)(=O)c2ccc(cc2)c3ccc(F)cc3F)c1",null,1.153,3.461,3.461,350.3,1,5,72.2,0.1538,4,null,"LGc mGc"]
["MMV1579779","",null,"CC(=O)Nc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc3c(Cl)n[nH]c13",null,1.698,2.775,2.775,399.3,3,7,103.9,0.1852,5,null,"LGc mGc"]
["TCMDC-125769","",null,"Cc1ccnc(c1)Nc2nc(cs2)c3ccccn3",null,2.524,2.235,2.235,268.3,1,4,50.7,0.1429,3,null,"LGc mGc"]
["MMV003291","Leflunomide",null,"FC(F)(F)C2=CC=C(NC(=O)C1=C(ON=C1)C)C=C2",null,2.379,2.77,2.77,270.2,1,4,55.13,0.2,4,null,"LGc mGc"]
["TCMDC-137621","",null,"CCCCCCC(c1ccc(cc1)OCCCOc2ccc(cc2)C(CCCCCC)N)N",null,1.752,2.702,5.127,454.7,2,4,70.5,0.5294,18,null,"LGc mGc"]
["MMV692008","",null,"CSc1ccc(CCC(=O)NC(C)CNC(=O)C(O)C(C)(C)CO)cc1",null,3.471,1.367,1.367,382.5,4,6,98.66,0.4615,12,null,"LGc mGc"]
["MMV002015","Clemizole",null,"ClC4=CC=C(C[N]2C1=C(C=CC=C1)N=C2CN3CCCC3)C=C4",null,2.182,2.892,4.454,325.8,0,3,21.06,0.1538,4,null,"LGc mGc"]
["MMV1580846","",null,"COc1ccc(SC(=O)N[C@H](CCC(=O)O)C(=O)O)cc1",null,3.549,-3.116,1.119,313.3,3,7,112.9,0.4286,9,null,"LGc mGc"]
["MMV1580800","",null,"ClC2=C(OC1=C(C#N)C=C([N](=O)=O)C=C1)C=CC=C2",null,0.3584,4.061,4.061,274.7,0,5,78.84,0.2,4,null,"LGc mGc"]
["NCGC00016255","Sulfinpyrazone",null,"O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1",null,1.303,-0.06999,2.3,404.5,0,5,57.69,0.1875,6,null,"LGc mGc"]
["MMV688122","",null,"Cc1cccc(n1)c2nc(Nc3ccncn3)c4sccc4n2",null,1.017,3.064,3.064,320.4,1,6,76.48,0.1154,3,null,"LGc mGc"]
["Epoxomycin","Epoxomycin",null,"CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(CO1)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C",null,2.985,1.491,1.491,554.7,4,11,157.4,0.5128,20,null,"LGc mGc"]
["MMV1006203","1,1-dioxide 1-Thioflavone",null,"O=C1C=C(c2ccccc2)S(=O)(=O)c3ccccc13",null,1.31,2.341,2.341,270.3,0,3,51.21,0.04762,1,null,"LGc mGc"]
["MMV124656","",null,"CCOc1ccc(cc1)C(=O)NCCc2ccccc2",null,2.142,3.716,3.716,269.3,1,3,38.33,0.3333,7,null,"LGc mGc"]
["MMV002731","Ciclopirox",null,"O=[C]1[N](O)C(=CC(=C1)C)C2CCCCC2",null,3.124,1.858,1.858,207.3,1,3,42.23,0.0625,1,null,"LGc mGc"]
["MMV1579778","",null,"C[C@H](NC(CC(=O)c1ccccc1C(F)(F)F)C(=O)O)c2ccccc2",null,0.9538,0.4338,1.127,365.3,2,4,66.4,0.2963,8,null,"LGc mGc"]
["NCGC00017010","Methylatropine nitrate",null,"C[N+]1([C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3)C",null,5.72,-0.2922,2.95,304.4,1,4,46.53,0.2083,5,null,"LGc mGc"]
["MMV1582495","",null,"C1Oc2ccc(\\C=C\\c3nc4ccccc4[nH]3)cc2O1",null,2.059,2.821,2.821,264.3,1,4,47.14,0.08696,2,null,"LGc mGc"]
["MMV1580839","",null,"Nc1nc(NC2Cc3ccc(F)cc3C2)nc(n1)N4CCCCC4",null,1.311,1.741,3.526,328.4,2,6,79.96,0.1111,3,null,"LGc mGc"]
["MMV687273","SQ109",null,"CC(=CCC\\C(=C/CNCCNC1C2CC3CC(CC1C3)C2)\\C)C",null,2.37,1.814,4.335,330.6,2,2,24.06,0.3462,9,null,"LGc mGc"]
["TCMDC-137503","",null,"COc1ccc2c(c1)c(c3ccc(cc3n2)Cl)NCCCCCCNc4c5ccc(cc5nc6c4cc(cc6)OC)Cl",null,-1.468,5.465,6.415,599.5,2,6,68.3,0.234,11,null,"LGc mGc"]
["MMV1634491","",null,"ClC1=C(C=CC(=C1)Cl)\\C=C(/[N]2C=NC=C2)C(=O)C3=CC=C(Cl)C=C3",null,0.1839,5.283,5.283,377.7,0,3,34.89,0.1538,4,null,"LGc mGc"]
["TCMDC-137319","",null,"COc1cc2c(cc1CCNCCCCNCCc3cc4c(cc3OC)CCCC4)CCCC2",null,1.612,2.168,4.62,464.7,2,4,42.52,0.3514,13,null,"LGc mGc"]
["MMV1174026","",null,"O(C1=CC=C(N)C=C1)C2=CC=C(C(C)(C)C)C=C2",null,0.9124,2.491,4.266,241.3,1,2,35.25,0.1579,3,null,"LGc mGc"]
["TCMDC-137848","",null,"CCCCOc1c2ccccc2c(cc1CCNCCCCNCCc3cc(c4ccccc4c3OCCCC)OC)OC",null,-0.8489,4.267,7.48,600.8,2,6,60.98,0.4468,21,null,"LGc mGc"]
["MMV1580847","",null,"CCCCCc1ccc(cc1)C(=O)NCCn2cc(CCCCCc3cnc(N)[nH]3)nn2",null,2.233,1.635,3.703,437.6,3,8,114.5,0.4412,15,null,"LGc mGc"]
["MMV1782402","",null,"Cc1cc(C)n2nc(nc2n1)C(=O)NS(=O)(=O)c3c(C)cccc3OC(F)(F)F",null,2.076,1.558,3.253,429.4,1,9,115.5,0.1935,6,null,"LGc mGc"]
["MMV180402","2-Adamantanamine",null,"NC2C1CC3CC(C1)CC2C3",null,4.523,0.6021,2.426,151.2,1,1,26.02,0,0,null,"LGc mGc"]
["NCGC00015479","Genistein",null,"OC1=CC=C(C=C1)\\C2=C\\OC3=C(C(=CC(=C3)O)O)C2=O",null,2.55,0.6805,3.31,270.2,3,5,90.9,0.04545,1,null,"LGc mGc"]
["NCGC00159380","Benzoyl peroxide",null,"O=C(OOC(=O)c1ccccc1)c2ccccc2",null,1.57,1.502,1.502,242.2,0,4,52.6,0.2632,5,null,"LGc mGc"]
["TCMDC-137952","",null,"CCCOc1ccc(c2c1cccc2)CCNCCCCNCCc3ccc(c4c3cccc4)OCCC",null,-0.6303,3.981,7.529,512.7,2,4,42.52,0.4146,17,null,"LGc mGc"]
["TCMDC-125522","",null,"Clc1ccc(NC(=S)NN=Cc2ccccn2)cc1Cl",null,1.124,3.582,3.582,325.2,2,4,49.31,0.2381,5,null,"LGc mGc"]
["MMV1578555","",null,"Fc1ccc(NC(=O)C2=NN(C(=O)C=C2Cl)c3ccccc3)cc1",null,1.082,2.718,2.718,343.7,1,5,63.99,0.1538,4,null,"LGc mGc"]
["MMV1634399","",null,"O(C3=CC2=C1N(CCC1=C(N=C2C=C3)C)CCC4=CC=CC=C4)C5=CC=CC=C5",null,-0.6385,4.071,5.788,380.5,0,3,25.36,0.1515,5,null,"LGc mGc"]
["MMV1645051","Furvina",null,"BrC1=CC=C(O1)\\C=C(/Br)[N](=O)=O",null,3.113,2.426,2.426,296.9,0,4,58.96,0.1667,2,null,"LGc mGc"]
["NCGC00015380","DIAZOXIDE",null,"CC1=Nc2ccc(cc2[S+](=O)(N1)[O-])Cl",null,4.893,-0.4664,0.2726,230.7,1,4,64.52,0,0,null,"LGc mGc"]
["NCGC00015703","MECAMYLAMINE",null,"CNC1(C)C2CCC(C2)C1(C)C",null,3.987,1.013,2.955,167.3,1,1,12.03,0.07692,1,null,"LGc mGc"]
["NCGC00016315","PYRITHYLDIONE",null,"CCC1(CC)C(=O)C=CNC1=O",null,4.018,0.8552,0.8552,167.2,1,3,46.17,0.1667,2,null,"LGc mGc"]
["NCGC00017062","Meclofenamic acid sodium",null,"Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl",null,0.9928,2.067,5.728,296.1,2,3,49.33,0.15,3,null,"LGc mGc"]
["NCGC00017093","Cephapirin sodium salt",null,"CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSc3ccncc3)SC1)C(=O)O",null,2.448,-0.8907,0.1793,423.5,2,9,125.9,0.3,9,null,"LGc mGc"]
["NCGC00018181","Nalidixic acid",null,"O=C(O)C2=CN(CC)c1nc(C)ccc1C2=O",null,2.63,-0.5992,1.376,232.2,1,5,72.19,0.1111,2,null,"LGc mGc"]
["NCGC00065934","OXCARBAZEPINE",null,"NC(=O)N3c1ccccc1C(=O)Cc2ccccc23",null,1.888,1.893,1.893,252.3,1,4,63.4,0.04762,1,null,"LGc mGc"]
["NCGC00095041","URETHANE",null,"NC(=O)OCC",null,5.756,-0.1965,-0.1965,89.09,1,3,52.32,0.4,2,null,"LGc mGc"]
["NCGC00159479","METHYL NICOTINATE",null,"COC(=O)c1cccnc1",null,5.757,0.83,0.83,137.1,0,3,39.19,0.2,2,null,"LGc mGc"]
["NCGC00163242","(+)-TUBOCURARINE",null,"CN1CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+]([C@@H]6Cc7ccc(c(c7)O3)O)(C)C)OC",null,1.609,3.04,4.247,609.7,2,8,80.62,0.03922,2,null,"LGc mGc"]
["NCGC00164531","CYSTINE",null,"N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O",null,3.889,-3.68,-4.513,240.3,4,6,126.6,0.5385,7,null,"LGc mGc"]
["NCGC00166097","Cinnamyl alcohol",null,"OCC=Cc1ccccc1",null,4.637,1.779,1.779,134.2,1,1,20.23,0.2,2,null,"LGc mGc"]
["NCGC00181014","ALFACALCIDOL",null,"C=C1C(\\C[C@@H](O)C[C@@H]1O)=C\\C=C2\\CCC[C@]3(C)[C@H](CC[C@@H]23)[C@H](C)CCCC(C)C",null,0.5931,6.24,6.24,400.6,2,2,40.46,0.1935,6,null,"LGc mGc"]
["NCGC00181025","TRANSFLUTHRIN",null,"Cl/C(Cl)=C/[C@@H]2[C@@H](C(=O)OCc1c(F)c(F)cc(F)c1F)C2(C)C",null,-0.8475,4.181,4.181,371.2,0,2,26.3,0.2083,5,null,"LGc mGc"]
["MMV975972","",null,"NC1=CC(=NNC1=O)c2nc3ccccc3[nH]2",null,1.672,0.6905,0.3691,227.2,3,6,100.5,0.05263,1,null,"LGc mGc"]
["NCGC00013034","Depoestradiol",null,"Oc4cc5CC[C@@H]1[C@H](CC[C@]2(C)[C@H](CC[C@@H]12)OC(=O)CCC3CCCC3)c5cc4",null,0.06273,6.135,6.135,396.6,1,3,46.53,0.1515,5,null,"LGc mGc"]
["NCGC00015893","ROPINROLE",null,"CCCN(CCC)CCc1cccc2NC(=O)Cc12",null,3.715,1.532,2.791,260.4,1,3,32.34,0.35,7,null,"LGc mGc"]
["NCGC00091225","HALAZONE",null,"O=S(=O)(N(Cl)Cl)c1ccc(cc1)C(=O)O",null,3.766,-1.013,1.385,270.1,1,5,74.68,0.2,3,null,"LGc mGc"]
["NCGC00094091","NG-Monomethyl-L-arginine acetate",null,"CNC(=N)NCCC[C@@H](C(=O)O)N",null,5.999,-3.432,-3.912,188.2,5,6,111.2,0.5833,7,null,"LGc mGc"]
["NCGC00095000","AMIPRILOSE",null,"CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C(CO)O)OCCCN(C)C)C",null,5.331,-1.146,0.5486,305.4,2,7,80.62,0.3182,7,null,"LGc mGc"]
["NCGC00159430","HEXOBARBITAL",null,"CC1(C(=O)N=C(O)N(C)C1=O)C2=CCCCC2",null,3.441,-1.291,1.114,236.3,1,5,69.97,0.05556,1,null,"LGc mGc"]
["NCGC00159465","Cefazolin",null,"O=C(O)C=3N4C(=O)[C@@H](NC(=O)Cn1cnnn1)[C@H]4SCC=3CSc2nnc(C)s2",null,2.996,-1.878,-0.58,454.5,2,12,156.1,0.25,8,null,"LGc mGc"]
["NCGC00159490","OXYTETRACYCLINE",null,"C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C@@H]31)O)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O",null,3.112,-0.8564,-1.911,460.4,7,11,201.9,0.05556,2,null,"LGc mGc"]
["NCGC00164480","MECLORALUREA",null,"CNC(=O)NC(O)C(Cl)(Cl)Cl",null,4.816,1.017,1.017,221.5,3,4,61.36,0.4,4,null,"LGc mGc"]
["NCGC00167584","NICAMETATE CITRATE",null,"CCN(CC)CCOC(=O)c1cccnc1",null,4.674,0.1721,1.902,222.3,0,4,42.43,0.4375,7,null,"LGc mGc"]
["MMV002780","Noscapine",null,"O=C4OC(C1N(CCC2=CC3=C(C(=C12)OC)OCO3)C)C5=CC=C(C(=C45)OC)OC",null,2.03,2.199,2.023,413.4,0,8,75.69,0.1176,4,null,"LGc mGc"]
["NCGC00024596","S-(-)-Carbidopa",null,"Oc1ccc(C[C@](C)(NN)C(=O)O)cc1O",null,4.058,-2.619,0.3306,226.2,5,6,115.8,0.25,4,null,"LGc mGc"]
["NCGC00094502","Urapidil hydrochloride",null,"Cn1c(cc(=O)n(c1=O)C)NCCCN2CCN(CC2)c3ccccc3OC",null,3.045,1.463,1.881,387.5,1,8,71.74,0.2333,7,null,"LGc mGc"]
["TCMDC-125142","",null,"Cc1ccccc1OCC(O)CNC1CCC(CC1)NCC(O)COc1ccccc1C",null,1.763,0.6801,3.909,442.6,4,6,82.98,0.3529,12,null,"LGc mGc"]
["NCGC00094306","Propantheline bromide",null,"CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3c1cccc3)C(C)C",null,2.997,2.028,5.097,368.5,0,4,35.53,0.2414,7,null,"LGc mGc"]
["TCMDC-137908","",null,"CN(CCCNCc1ccc2ccccc2c1)CCCNCc3ccc4ccccc4c3",null,0.9148,2.594,5.806,425.6,2,3,27.3,0.3429,12,null,"LGc mGc"]
["TCMDC-137201","",null,"CCN(CC)CCOc1ccc(cc1)C(O)(C#CC(O)(c1ccc(OCCN(CC)CC)cc1)c1ccc(cc1)N(=O)=O)c1ccc(cc1)N(=O)=O",null,1.635,2.856,3.813,710.8,2,12,157,0.3636,20,null,"LGc mGc"]
["MMV692750","",null,"Clc1cc(F)c(CCC(=O)NC(C)CNC(=O)C(O)C(C)(C)CO)cc1",null,2.757,1.485,1.485,388.9,4,6,98.66,0.4231,11,null,"LGc mGc"]
["MMV658988","",null,"CN(CCc1ccccc1)c2nc(nc(C)c2Cl)c3ccccn3",null,0.9276,2.894,4.082,338.8,0,4,41.91,0.1923,5,null,"LGc mGc"]
["TCMDC-137853","",null,"c1ccc2c(c1)c(ccc2OCC(F)(F)F)CNCCCCCCNCc3ccc(c4c3cccc4)OCC(F)(F)F",null,-0.9716,4.379,6.696,592.6,2,4,42.52,0.3778,17,null,"LGc mGc"]
["NCGC00015014","Acetohexamide",null,"CC(=O)c1ccc(cc1)[S+](=O)(NC(=O)NC2CCCCC2)[O-]",null,3.096,0.341,1.723,324.4,2,6,98.33,0.2609,6,null,"LGc mGc"]
["NCGC00094811","ZOMEPIRAC SODIUM",null,"Cc1cc(n(c1C(=O)c2ccc(cc2)Cl)C)CC(=O)O",null,1.929,-0.0744,3.438,291.7,1,4,59.3,0.1905,4,null,"LGc mGc"]
["NCGC00159424","TETRAMETHYLTHIURAM MONOSULFIDE",null,"CN(C)C(=S)SC(=S)N(C)C",null,3.21,1.403,1.403,208.4,0,2,6.48,0.4,4,null,"LGc mGc"]
["NCGC00160649","Glycyclamide",null,"O=C(NC1CCCCC1)NS(=O)(=O)c2ccc(C)cc2",null,2.576,0.7732,2.591,296.4,2,5,75.27,0.2381,5,null,"LGc mGc"]
["NCGC00167577","SIVELESTAT SODIUM HYDRATE",null,"CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O",null,2.224,0.1403,2.462,434.5,3,9,138.9,0.3226,10,null,"LGc mGc"]
["TCMDC-125846","",null,"Cc1cccnc1Nc2nc(cs2)c3ccccn3",null,2.524,2.235,2.235,268.3,1,4,50.7,0.1429,3,null,"LGc mGc"]
["TCMDC-137771","",null,"CC1CCCCN1CCCNc1nc(NCc2ccccc2)c2ccccc2n1",null,1.961,2.693,4.741,389.5,2,5,53.08,0.25,8,null,"LGc mGc"]
["TCMDC-137972","",null,"CC(C)COc1ccc2ccccc2c1CNCCCCCCNCc3c4ccccc4ccc3OCC(C)C",null,-0.9881,4.541,8.118,540.8,2,4,42.52,0.3953,17,null,"LGc mGc"]
["TCMDC-125491","",null,"CCN(CC)CCCOC(=O)c1ccc-2c(c1)-c3ccc(c4c3c2ccc4)C(=O)OCCCN(CC)CC",null,1.931,3.423,6.011,516.7,0,6,59.08,0.3902,16,null,"LGc mGc"]
["TCMDC-125521","",null,"Fc1ccc(NC(=S)NN=Cc2ccccn2)cc1",null,1.65,2.489,2.489,274.3,2,4,49.31,0.25,5,null,"LGc mGc"]
["TCMDC-125752","",null,"S=C(NN=Cc1ccccn1)NC1CC2CC1C=C2",null,2.183,2.336,2.336,272.4,2,4,49.31,0.2381,5,null,"LGc mGc"]
["TCMDC-137198","",null,"CCN(CC)CCOc1ccc(cc1)C(O)(C#CC(O)(c1ccc(C)cc1)c1ccc(OCCN(CC)CC)cc1)c1ccc(C)cc1",null,1.86,3.365,4.43,648.9,2,6,65.4,0.3529,18,null,"LGc mGc"]
["MMV1634492","Eberconazole",null,"ClC1=C2C(=CC(=C1)Cl)CCC4=C(C2[N]3C=NC=C3)C=CC=C4",null,1.297,5.214,5.214,329.2,0,2,17.82,0.04,1,null,"LGc mGc"]
["MMV000043","Tafenoquine",null,"COc1cc(C)c2c(Oc3cccc(c3)C(F)(F)F)c(OC)cc(NC(C)CCCN)c2n1",null,0.9993,2.717,4.045,463.5,2,6,78.63,0.2857,10,null,"LGc mGc"]
["TCMDC-140605","",null,"CN1CCN(CC1)CCCN(Cc2ccc(cc2)c3cccc(c3)CNC4CCCC4)C(=O)Nc5ccccc5",null,1.965,3.073,4.932,539.8,2,6,50.85,0.2955,13,null,"LGc mGc"]
["NCGC00016485","Tetrahydrozoline hydrochloride",null,"c1ccc2c(c1)CCCC2C3=NCCN3",null,3.739,0.1486,2.417,200.3,1,2,24.39,0.05882,1,null,"LGc mGc"]
["NCGC00016772","Terbutaline hemisulfate",null,"CC(C)(C)NCC(c1cc(cc(c1)O)O)O",null,3.928,-1.4,0.07974,225.3,4,4,72.72,0.25,4,null,"LGc mGc"]
["NCGC00094747","OXIDOPAMINE HYDROCHLORIDE",null,"c1c(c(cc(c1O)O)O)CCN",null,5.053,-2.107,-0.3566,169.2,4,4,86.71,0.1667,2,null,"LGc mGc"]
["NCGC00096053","2-AMINOGUANIDINE HEMISULFATE",null,"C(=N)(N)NN",null,5.282,-2.362,-1.283,74.09,4,4,87.92,0.25,1,null,"LGc mGc"]
["NCGC00167467","VECURONIUM BROMIDE",null,"CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C",null,2.355,2.046,5.779,557.8,0,6,55.84,0.1333,6,null,"LGc mGc"]
["MMV003249","Pyrazinamide",null,"NC(=O)c1cnccn1",null,5.09,-1.2,-1.2,123.1,1,4,68.87,0.1111,1,null,"LGc mGc"]
["MMV692005","",null,"Fc1c(CCC(=O)NC(C)CNC(=O)C(O)C(C)(C)CO)cccc1F",null,2.465,1.165,1.165,372.4,4,6,98.66,0.4231,11,null,"LGc mGc"]
["NCGC00016977","Dorzolamide hydrochloride",null,"CCN[C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C",null,3.192,-0.4045,0.7369,324.4,2,6,106.3,0.15,3,null,"LGc mGc"]
["NCGC00095160","ASPARTAME",null,"O=C(O)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC",null,3.879,-2.152,-2.263,294.3,3,7,118.7,0.4286,9,null,"LGc mGc"]
["NCGC00160462","Guanoxano",null,"N=C(N)NCC1COc2ccccc2O1",null,3.587,-0.3505,0.5307,207.2,3,5,80.36,0.1875,3,null,"LGc mGc"]
["NCGC00094393","Trihexyphenidyl hydrochloride",null,"c1ccc(cc1)C(CCN2CCCCC2)(C3CCCCC3)O",null,3.889,1.567,4.257,301.5,1,2,23.47,0.2083,5,null,"LGc mGc"]
["TCMDC-131267","",null,"COc1ccc(cc1OC)CCNCCCCCCNCCc2ccc(cc2)c3ccccc3",null,0.7215,2.72,6.047,460.7,2,4,42.52,0.4444,16,null,"LGc mGc"]
["TCMDC-140964","",null,"CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)Cn3cc(c(=O)nc3/C=C/c4cccc(c4F)F)Cc5cnn(c5)C",null,-0.3534,3.887,6.509,718.8,0,8,76.26,0.2857,16,null,"LGc mGc"]
["HW13","",null,"CCCCS(=O)(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,2.608,2.174,3.184,472.6,0,8,77.54,0.1389,5,null,"LGc mGc"]
["MMV665882","",null,"OC(CNC1CCCCC1)Cn2c3ccc(I)cc3c4cc(I)ccc24",null,0.3925,2.482,4.858,574.2,2,3,37.19,0.1724,5,null,"LGc mGc"]
["MMV1582497","",null,"CC(C)c1ccc(COc2cccc(c2)C3=CC(=C(C#N)C(=O)N3)S(=O)C)cc1",null,0.09112,3.481,3.481,406.5,1,5,82.95,0.2258,7,null,"LGc mGc"]
["TCMDC-134447","",null,"CC(C)(C)c1ccc(cc1)CN2CCC(C2)CNC(=O)c3cc(cs3)c4cccc(c4)OC",null,0.5563,3.831,5.224,462.6,1,4,41.57,0.25,9,null,"LGc mGc"]
["BRD4770","",null,"O=C(C1=CC=CC=C1)NC2=NC3=CC(C(OC)=O)=CC=C3N2CCCC4=CC=CC=C4",null,1.473,3.69,3.69,413.5,1,6,73.22,0.2647,9,null,"LGc mGc"]
["Citarinostat (ACY-241)","Citarinostat (ACY-241)",null,"ClC1=C(N(C2=CC=CC=C2)C3=NC=C(C(NCCCCCCC(NO)=O)=O)C=N3)C=CC=C1",null,0.4332,2.329,4.107,467.9,3,8,107.4,0.3714,13,null,"LGc mGc"]
["GSK-J4 (hydrochloride)","",null,"CCOC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3",null,0.6215,2.593,3.756,417.5,1,7,80.24,0.2353,8,null,"LGc mGc"]
["Pacritinib (SB1518)","Pacritinib (SB1518)",null,"C12=C(OCCN3CCCC3)C=CC(/N=C4N=CC=C(C5=CC=CC(COC/C=C/COC2)=C5)N/4)=C1",null,1.933,1.776,3.176,472.6,1,7,67.68,0.1026,4,null,"LGc mGc"]
["NCGC00018167","2-Chloro-2?-deoxyadenosineø",null,"Nc3nc(Cl)nc2c3ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",null,3.491,-0.3562,0.01986,285.7,3,8,119.3,0.09524,2,null,"LGc mGc"]
["NCGC00022304","N-acetylcysteine",null,"CC(=O)N[C@@H](CS)C(O)=O",null,5.535,-2.166,-0.6937,163.2,2,4,66.4,0.4444,4,null,"LGc mGc"]
["NCGC00159480","Cetamina",null,"CNC1(CCCCC1=O)c2ccccc2Cl",null,5.93,0.6739,2.18,237.7,1,2,29.1,0.1176,2,null,"LGc mGc"]
["NCGC00167477","FIDARESTAT",null,"NC(=O)[C@@H]2C[C@]1(NC(=O)NC1=O)c3cc(F)ccc3O2",null,2.295,0.3342,0.3342,279.2,3,7,110.5,0.04545,1,null,"LGc mGc"]
["NCGC00181311","ADEMETIONINE",null,"CS(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O",null,3.822,-2.561,-3.469,400.5,5,11,182.6,0.2414,7,null,"LGc mGc"]
["MMV002354","Phosphomycin",null,"C[C@@H]1O[C@@H]1P(=O)(O)O",null,6.29,-2.111,-0.949,138.1,2,4,70.06,0.125,1,null,"LGc mGc"]
["TCMDC-138757","",null,"COc1cc2c(cc1OC)nc(nc2N)N3CCC(CC3)CNCc4ccc(cc4)c5ccc(cc5)C(F)(F)F",null,-0.716,3.926,5.843,551.6,2,7,85.53,0.2045,9,null,"LGc mGc"]
["MMV1028806","",null,"Fc1ccccc1C2CC2C(=O)Nc3nc(cs3)c4ccccn4",null,1.06,3.422,3.422,339.4,1,4,54.88,0.1852,5,null,"LGc mGc"]
["TCMDC-125854","",null,"Cc1ccc(nc1)Nc2nc(cs2)c3ccccn3",null,2.524,2.235,2.235,268.3,1,4,50.7,0.1429,3,null,"LGc mGc"]
["TCMDC-131270","",null,"COc1ccc(cc1OC)CCNCCCCCCNCCc2ccc(c3c2cccc3)Cl",null,0.2862,2.89,6.349,469.1,2,4,42.52,0.4286,15,null,"LGc mGc"]
["MMV1782211","TTP 8307",null,"C[C@@H](NC(=O)c1cccc(c1)c2c[nH]c(n2)c3cc4ccccc4cn3)c5ccc(F)cc5",null,-0.9755,4.509,4.509,436.5,2,5,70.67,0.1622,6,null,"LGc mGc"]
["MMV688761","",null,"CS(=O)(=O)c1ccc(cc1N(=O)=O)C(=O)N(CC2CCCO2)c3nc4ccccc4s3",null,1.398,2.353,2.353,461.5,0,9,122.4,0.2059,7,null,"LGc mGc"]
["NCGC00015841","Pargyline hydrochloride",null,"CN(CC#C)Cc1ccccc1",null,4.966,1.492,2.27,159.2,0,1,3.24,0.3333,4,null,"LGc mGc"]
["NCGC00016241","Furosemide",null,"NS(=O)(=O)c2cc(c(NCc1ccco1)cc2Cl)C(=O)O",null,2.34,-1.512,2.03,330.7,3,7,122.6,0.2273,5,null,"LGc mGc"]
["NCGC00016335","Dienestrol",null,"Oc1ccc(cc1)C(=C\\C)/C(=C/C)c2ccc(O)cc2",null,2.281,4.246,4.246,266.3,2,2,40.46,0.1429,3,null,"LGc mGc"]
["NCGC00016563","Meclozine dihydrochloride",null,"Cc1cccc(c1)CN2CCN(CC2)C(c3ccccc3)c4ccc(cc4)Cl",null,1.735,4.339,5.757,390.9,0,2,6.48,0.1613,5,null,"LGc mGc"]
["NCGC00017047","Alverine citrate salt",null,"CCN(CCCc1ccccc1)CCCc2ccccc2",null,1.714,3.095,5.418,281.4,0,1,3.24,0.4091,9,null,"LGc mGc"]
["NCGC00094400","R(-)-SCH-12679 maleate",null,"CN1CCc2cc(c(cc2[C@H](C1)c3ccccc3)OC)OC",null,2.937,2.293,2.916,297.4,0,3,21.7,0.125,3,null,"LGc mGc"]
["MMV1580496","Triapine",null,"S=C(N\\N=C\\C1=NC=CC=C1N)N",null,3.68,-0.5494,0.2557,195.2,3,5,89.32,0.2308,3,null,"LGc mGc"]
["TCMDC-137453","",null,"c1ccc(cc1)CCCNC(=N)c2cccc(n2)C(=N)NCCCc3ccccc3",null,1.481,1.553,3.38,399.5,4,5,84.65,0.375,12,null,"LGc mGc"]
["TCMDC-137965","",null,"CC(C)Oc1ccc2ccccc2c1CNCCCCCCNCc3c4ccccc4ccc3OC(C)C",null,-0.9256,3.893,7.854,512.7,2,4,42.52,0.3659,15,null,"LGc mGc"]
["TCMDC-125004","",null,"CCOc1ccc2nc3cc(NC(=O)c4ccco4)ccc3c(N)c2c1",null,0.738,2.506,3.107,347.4,2,6,90.38,0.1724,5,null,"LGc mGc"]
["MMV689838","",null,"O=C(CCc1ccsc1)NC(C)CNC(=O)C(O)C(C)(C)CO",null,3.755,0.8533,0.8533,342.5,4,6,98.66,0.4783,11,null,"LGc mGc"]
["MMV1578560","OSU-03012",null,"FC(F)(F)C2=N[N](C1=CC=C(NC(=O)CN)C=C1)C(=C2)C4=CC3=CC=C5C(=C3C=C4)C=CC=C5",null,0.01457,3.773,4.715,460.5,2,5,72.94,0.1579,6,null,"LGc mGc"]
["MMV1542106","",null,"Fc1ccc(CCC(=O)NC(C)CNC(=O)C(O)C(C)(C)CO)cc1",null,3.16,1.043,1.043,354.4,4,6,98.66,0.44,11,null,"LGc mGc"]
["TCMDC-132105","",null,"COc1cccc(c1)CCc2c(ccc(c2OC)OC)CCNCCCCCCNCCc3ccccc3",null,0.7703,2.534,5.784,518.7,2,5,51.75,0.475,19,null,"LGc mGc"]
["TCMDC-134441","",null,"CC(C)(C)c1ccc(cc1)CN2CCC(C2)CNC(=O)c3cc(cs3)c4ccccc4C(F)(F)F",null,-0.2475,4.31,6.22,500.6,1,3,32.34,0.2368,9,null,"LGc mGc"]
["NCGC00134126","",null,"COc1ccc(cc1Cl)Nc1cc(C)nc(n1)n1nc(C)cc1C",null,1.078,3.448,3.448,343.8,1,6,64.86,0.1538,4,null,"LGc mGc"]
["MMV019724","",null,"S1C(=NC2=C1C=CC=C2)NC(C4=C(O)C3=NC=CC=C3C=C4)C5=CC=C(OC(F)F)C=C5",null,-0.825,3.987,4.945,449.5,2,5,67.27,0.1667,6,null,"LGc mGc"]
["NCGC00091695","Triethylenetetramine",null,"NCCNCCNCCN",null,5.708,-2.495,-1.525,146.2,4,4,76.1,0.7778,7,null,"LGc mGc"]
["NCGC00160499","DICARBINUM",null,"Cc3cc1c(NC2CCN(C)CC12)cc3",null,5.776,1.301,1.595,202.3,1,2,15.27,0,0,null,"LGc mGc"]
["NCGC00025125","Colchicine",null,"CC(=O)N[C@H]2CCc3cc(OC)c(OC)c(OC)c3C1=CC=C(OC)C(=O)C=C12",null,3.19,1.3,1.3,399.4,1,7,83.09,0.1935,6,null,"LGc mGc"]
["NCGC00025271","Bay 11-7085",null,"CC(C)(C)c1ccc(cc1)[S+](=O)(/C=C/C#N)[O-]",null,3.561,1.089,2.429,249.3,0,3,63.92,0.2353,4,null,"LGc mGc"]
["TCMDC-137456","",null,"N=C(NCC1CC1c1ccccc1)c1cccc(n1)C(=N)NCC1CC1c1ccccc1",null,0.4001,2.332,3.857,423.6,4,5,84.65,0.2778,10,null,"LGc mGc"]
["SJ000154238","",null,"CC(=O)N(CC)C1=C(C(=O)c2ccccc2C1=O)N1CCOCC1",null,2.987,1.466,1.466,328.4,0,6,66.92,0.1538,4,null,"LGc mGc"]
["TCMDC-142246","",null,"Brc1ccccc(Br)c1=O",null,2.846,2.899,2.899,263.9,0,1,17.07,0,0,null,"LGc mGc"]
["TCMDC-137944","",null,"COc1cc2ccccc2cc1CCNCCCCNCCc3cc4ccccc4cc3OC",null,-0.04432,2.831,6.129,456.6,2,4,42.52,0.3514,13,null,"LGc mGc"]
["TCMDC-137455","",null,"CC(CNC(=N)c1cccc(n1)C(=N)NCC(C)Oc2cccc(c2)C3CCCCC3)Oc4cccc(c4)C5CCCCC5",null,-0.9431,3.759,6.392,595.8,4,7,103.1,0.2917,14,null,"LGc mGc"]
["TCMDC-124436","",null,"C=CCN(c1nc(cs1)c2ccccc2)C(=O)c3ccc(c(c3)N(=O)=O)Cl",null,0.7828,3.922,3.922,399.9,0,6,79.02,0.2414,7,null,"LGc mGc"]
["Oxamflatin","Oxamflatin",null,"O=S(NC1=CC(C#C/C=C/C(NO)=O)=CC=C1)(C2=CC=CC=C2)=O",null,2.357,0.3595,1.719,342.4,3,6,95.5,0.28,7,null,"LGc mGc"]
["TCMDC-134437","",null,"CC(C)c1ccc(cc1)CN2CCC(C2)CNC(=O)c3cc(cs3)c4cccc(c4)F",null,0.6888,4.332,5.109,436.6,1,3,32.34,0.2353,8,null,"LGc mGc"]
["NCGC00091050","PHENYLMERCURIC ACETATE",null,"CC(=O)O[Hg]c1ccccc1",null,2.091,0.9336,0.9336,336.7,0,2,26.3,0.2727,3,null,"LGc mGc"]
["NCGC00016230","Homatropine hydrobromide (R,S)",null,"CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(c3ccccc3)O",null,5.394,-0.2935,1.984,275.3,1,4,49.77,0.1818,4,null,"LGc mGc"]
["NCGC00160423","Bametano",null,"OC(CNCCCC)c1ccc(O)cc1",null,4.552,-0.3229,1.637,209.3,3,3,52.49,0.4,6,null,"LGc mGc"]
["TCMDC-132055","",null,"CCc1c(ccc(c1OC)OC)CCNCCCCCCNC(C)(C)Cc2ccc3c(c2CC)OCO3",null,0.5854,2.483,6.195,512.7,2,6,60.98,0.4359,17,null,"LGc mGc"]
["MMV062221","",null,"Cc1cc(C)nc(n1)n2nc(C)cc2Nc3ccccc3",null,1.643,2.557,2.557,279.3,1,5,55.63,0.1304,3,null,"LGc mGc"]
["TCMDC-131551","",null,"C[C@H](Cc1ccc(cc1)CCc2ccc(cc2)C[C@@H](C)NC[C@@H](c3cccc(c3)Cl)O)NC[C@@H](c4cccc(c4)Cl)O",null,-0.014,3.898,5.977,605.6,4,4,64.52,0.3333,15,null,"LGc mGc"]
["TCMDC-137169","",null,"c1ccc2c(c1)ccc(c2OCC(F)(F)F)CCNCCCCNCCc3ccc4ccccc4c3OCC(F)(F)F",null,-0.903,4.275,6.558,592.6,2,4,42.52,0.3778,17,null,"LGc mGc"]
["Salinomycin","Salinomycin",null,"O=C([C@H]([C@H]([C@@H]([C@]3([H])O[C@]([C@@H](CC)C(O)=O)([H])CC[C@@H]3C)C)O)C)[C@H](CC)[C@@]([C@@H](C)C[C@H]2C)([H])O[C@]12O[C@@]4(CC[C@]([C@]5([H])O[C@@H](C)[C@](CC)(O)CC5)(C)O4)[C@H](O)C=C1",null,0.1789,1.992,3.677,751,4,11,161.2,0.2105,12,null,"LGc mGc"]
["MMV000972","",null,"OC1(CC(=O)c2ccccc2O1)C(F)(F)C(F)(F)F",null,1.565,2.732,2.732,282.2,1,3,46.53,0.1,2,null,"LGc mGc"]
["TCMDC-137759","",null,"CCOc1c(ccc2c1cccc2)CCNCCCCNCCc3ccc4ccccc4c3OCC",null,-0.4505,3.575,6.96,484.7,2,4,42.52,0.3846,15,null,"LGc mGc"]
["TCMDC-137340","",null,"C=CCOc1ccc2ccccc2c1CNCCCCCCNCc3c4ccccc4ccc3OCC=C",null,-0.6233,3.524,6.949,508.7,2,4,42.52,0.4146,17,null,"LGc mGc"]
["TCMDC-124120","",null,"CCCCOc1ccc(cc1)C(=O)C(CCC(CNC(C)(C)C)C(=O)c2ccc(cc2)OCCCC)CNC(C)(C)C",null,-0.2376,3.4,6.366,580.8,2,6,76.66,0.4884,21,null,"LGc mGc"]
["MMV884962","",null,"O=C(NC(C)CNC(=O)C(O)C(C)(C)CO)c1cccc(C#N)c1",null,3.454,0.3954,0.3954,333.4,4,7,122.4,0.4167,10,null,"LGc mGc"]
["TCMDC-132012","",null,"COc1cc2nc(NCCCN3CCCCC3)nc(NCc3ccccc3)c2cc1OC",null,2.212,2.443,4.205,435.6,2,7,71.54,0.2857,10,null,"LGc mGc"]
["HW17","",null,"Fc1cccc(c1)S(=O)(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,1.581,2.675,3.421,510.6,0,8,77.54,0.075,3,null,"LGc mGc"]
["TCMDC-136307","",null,"CS(=O)(=O)c1cccc(c1)c2cc3c(c[nH]c3nc2)c4cccc(c4)CCN",null,1.404,1.95,2.384,391.5,2,5,88.84,0.1613,5,null,"LGc mGc"]
["MMV1580483","AZD-0156",null,"O=[C]1[N](C2=C([N]1C)C=NC3=CC=C(C=C23)C4=CN=C(OCCCN(C)C)C=C4)C5CCOCC5",null,1.665,2.65,2.996,461.6,0,8,74.41,0.1842,7,null,"LGc mGc"]
["MMV676383","",null,"CCC(Sc1oc2ccccc2n1)C(=O)Nc3nccs3",null,1.787,3.565,3.565,319.4,1,5,68.02,0.2609,6,null,"LGc mGc"]
["NCGC00134124","",null,"Fc1ccc(cc1)Nc1cc(C)nc(n1)n1nc(C)cc1C",null,1.105,2.978,2.978,297.3,1,5,55.63,0.125,3,null,"LGc mGc"]
["TCMDC-131272","",null,"COc1ccc(c(c1OC)Cl)CCNCCCCCCNCCc2ccc(cc2)Cl",null,1.122,2.508,5.688,453.4,2,4,42.52,0.4839,15,null,"LGc mGc"]
["CBHA","",null,"ONC(=O)\\C=C/c1cccc(c1)C(=O)NO",null,4.132,-0.9567,0.2714,222.2,4,6,98.66,0.3125,5,null,"LGc mGc"]
["NCGC00095003","TIOXOLONE",null,"Oc1cc2OC(=O)Sc2cc1",null,3.885,1.461,1.461,168.2,1,3,50.44,0,0,null,"LGc mGc"]
["NCGC00160481","Tioxidazole",null,"O=C(OC)Nc1nc2ccc(cc2s1)OCCC",null,2.617,3.287,3.287,266.3,1,5,60.45,0.3158,6,null,"LGc mGc"]
["TCMDC-137905","",null,"CN(CCCNCc1cccc2c1cccc2)CCCNCc3cccc4c3cccc4",null,0.9148,2.587,5.806,425.6,2,3,27.3,0.3429,12,null,"LGc mGc"]
["P3a","",null,"CCN(CC)CCCC(C)\\N=C1/C=CC2=Nc3ccccc3OC2=C1",null,3.132,2.512,4.923,337.5,0,4,41.63,0.2593,7,null,"LGc mGc"]
["TCMDC-137843","",null,"COc1cc2ccccc2c(c1CNCCCCCCNCc3c(cc4ccccc4c3OC)OC)OC",null,-0.009251,3.017,5.652,516.7,2,6,60.98,0.3659,15,null,"LGc mGc"]
["TCMDC-141973","",null,"OC(=O)CCSSc1ccccn1=O",null,3.64,-0.869,1.485,231.3,1,4,62.76,0.3571,5,null,"LGc mGc"]
["MMV1088520","",null,"CC(C)N(Cc1ccccn1)Cc2csc(n2)c3oc(C)cc3",null,2.272,1.919,3.576,327.4,0,4,42.16,0.24,6,null,"LGc mGc"]
["TCMDC-123729","",null,"CN(C)CCCn1c(c(c2c1nc(c(n2)C#N)C#N)c3[nH]c4ccccc4n3)N",null,2.167,1.475,2.094,385.4,2,9,136.2,0.2188,7,null,"LGc mGc"]
["TCMDC-137842","",null,"COc1cc2ccccc2c(c1CCNCCCCNCCc3c(cc4ccccc4c3OC)OC)OC",null,0.09289,2.819,5.471,516.7,2,6,60.98,0.3659,15,null,"LGc mGc"]
["Celastrol","Celastrol",null,"O=C(OC)C1(C)CCC2(C)CCC3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)C4(C)CCC3(C)C2C1",null,0.341,4.495,4.495,464.6,1,4,63.6,0.05263,2,null,"LGc mGc"]
["HW18","",null,"FC(F)(F)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,0.9808,3.074,3.951,560.6,0,8,77.54,0.09302,4,null,"LGc mGc"]
["TCMDC-141443","",null,"c1ccc(cc1)CCNCc2ccc(cc2)c3ccc(cc3)CN(C4CCNCC4)C(=O)C5CC5c6ccccc6",null,0.9962,3.601,5.866,543.7,2,4,44.37,0.2609,12,null,"LGc mGc"]
["NCGC00134134","",null,"Cc1ccccc1Nc1cc(C)nc(n1)n1nc(C)cc1C",null,1.295,3.013,3.013,293.4,1,5,55.63,0.125,3,null,"LGc mGc"]
["HW16","",null,"FC(F)(F)c1cc(ccc1)S(=O)(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,0.9808,3.014,3.951,560.6,0,8,77.54,0.09302,4,null,"LGc mGc"]
["MMV560185","",null,"C1CCN(CC1)c2cc(nc3ccccc23)c4ccccn4",null,1.669,2.822,3.276,289.4,0,3,29.02,0.08,2,null,"LGc mGc"]
["NCGC00016398","Trichlormethiazide",null,"NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl",null,3.32,1.234,0.5598,380.7,3,7,118.4,0.09524,2,null,"LGc mGc"]
["NCGC00016887","Meptazinol hydrochloride",null,"CCC1(CCCCN(C1)C)c2cccc(c2)O",null,4.081,1.184,3.004,233.3,1,2,23.47,0.1111,2,null,"LGc mGc"]
["NCGC00163543","DOXORUBICIN",null,"C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N)O",null,1.236,0.04801,0.1001,543.5,6,12,206.1,0.1163,5,null,"LGc mGc"]
["NCGC00164577","nimetazepam",null,"CN1c2ccc(cc2C(=NCC1=O)c3ccccc3)N(=O)=O",null,2.064,2.16,2.16,295.3,0,6,78.49,0.08333,2,null,"LGc mGc"]
["TCMDC-137915","",null,"COc1ccc2ccccc2c1CNCCCCCCNCc3c4ccccc4ccc3OC",null,-0.1481,3.046,6.216,456.6,2,4,42.52,0.3514,13,null,"LGc mGc"]
["TCMDC-139278","",null,"CCCCCCCN1CC[C@H]([C@H](C1)CCN)CCCc2ccnc3c2cc(cc3)OC",null,2.294,2.309,5.182,425.6,1,4,51.38,0.3939,13,null,"LGc mGc"]
["MMV659004","",null,"Cc1nc(nc(N2CCC(Cc3ccccc3)C2)c1Cl)c4ccccn4",null,0.1411,3.415,4.457,364.9,0,4,41.91,0.1379,4,null,"LGc mGc"]
["TCMDC-136678","",null,"CN(C)CCNC(=O)c1ccc(cc1)c2cnc3n2nc(cc3)NCc4ccc(c(c4)Cl)Cl",null,1.71,3.345,4.452,483.4,2,7,74.56,0.25,9,null,"LGc mGc"]
["TCMDC-132052","",null,"CCc1c(ccc(c1OC)OC)CCNCCCCCCNC(C)Cc2ccc3c(c2CC)OCO3",null,0.8008,2.307,6.014,498.7,2,6,60.98,0.4474,17,null,"LGc mGc"]
["MMV676411","",null,"CC(Oc1ccccc1)C(=O)Nc2nc(cs2)c3ccccn3",null,1.027,3.081,3.081,325.4,1,5,64.11,0.24,6,null,"LGc mGc"]
["TCMDC-135122","",null,"CN1CCN(CC2(CCCCC2)Nc2nccc(NCCc3cn(C)c4ccccc34)n2)CC1",null,2.669,2.103,4.04,461.6,2,7,61.25,0.2105,8,null,"LGc mGc"]
["TCMDC-140626","",null,"CN(C)CCN(Cc1ccccc1c2ccc(cc2)CNCCc3ccccc3)C(=O)NC4CCCCC4",null,1.311,2.81,6.334,512.7,2,5,47.61,0.3415,14,null,"LGc mGc"]
["TCMDC-131807","",null,"CCN(CC)C(Nc1ccc(Cl)cc1)=NC(=N)NCCCCCCNC(=N)N=C(Nc1ccc(Cl)cc1)N(CC)CC",null,0.7682,2.543,3.304,617.7,6,10,127,0.4884,21,null,"LGc mGc"]
["NCGC00181158","MERCUFENOL CHLORIDE",null,"Cl[Hg]c1ccccc1O",null,2.996,1.746,1.746,329.1,1,1,20.23,0.1111,1,null,"LGc mGc"]
["NCGC00016271","Tolazoline hydrochloride",null,"c1ccc(cc1)CC2=NCCN2",null,4.613,-0.4956,1.818,160.2,1,2,24.39,0.1538,2,null,"LGc mGc"]
["TCMDC-137324","",null,"COc1ccc2c(c1CCNCCCCNCCc3c(ccc4c3CCCC4)OC)CCCC2",null,1.612,2.024,4.62,464.7,2,4,42.52,0.3514,13,null,"LGc mGc"]
["MMV000050","Chlorproguanil",null,"CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1",null,3.272,0.8281,2.856,288.2,5,5,83.79,0.3333,6,null,"LGc mGc"]
["TCMDC-135281","",null,"CCn1c2c(cnc(c2nc1c3c(non3)N)c4cc5ccccc5s4)C(=O)N6CCC(C6)N",null,2.036,2.368,1.533,474.5,2,10,142,0.1282,5,null,"LGc mGc"]
["TCMDC-137261","",null,"c1cc(cc(c1)COc2ccc(cc2I)CNC3CCCCC3)COc4ccc(cc4I)CNC5CCCCC5",null,-1.213,3.805,7.19,764.5,2,4,42.52,0.2727,12,null,"LGc mGc"]
["TCMDC-138186","",null,"COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)c4c(snc4Cl)c5ccccc5Cl",null,0.6552,3.79,3.832,545.4,1,9,106.7,0.15,6,null,"LGc mGc"]
["TCMDC-134442","",null,"CC(C)(C)c1ccc(cc1)CN2CCC(C2)CNC(=O)c3cc(cs3)c4cccc(c4)C(F)(F)F",null,-0.2475,4.319,6.22,500.6,1,3,32.34,0.2368,9,null,"LGc mGc"]
["TCMDC-137796","",null,"COc1ccc2ccc(c(c2c1)CNCCCCCCNCc3c(ccc4c3cc(cc4)OC)OC)OC",null,-0.009251,2.833,5.652,516.7,2,6,60.98,0.3659,15,null,"LGc mGc"]
["MMV394033","",null,"ClC4=C(OCC(O)C[N]2[C](=N)[N](CCN1CCCCC1)C3=C2C=CC=C3)C=CC(=C4)Cl",null,2.258,2.859,3.79,463.4,2,6,66.41,0.2353,8,null,"LGc mGc"]
["TCMDC-132065","",null,"CCc1c(ccc(c1OC)OC)CCNCCCC(C)CCNCCc2ccc(c(c2CC)OC)OC",null,1.252,2.34,5.748,514.7,2,6,60.98,0.5,19,null,"LGc mGc"]
["MMV021013","",null,"C1CCC(CC1)Nc2cc(nc(n2)c3ccccn3)C4CC4",null,1.792,1.867,3.972,294.4,1,4,50.7,0.16,4,null,"LGc mGc"]
["TCMDC-138616","",null,"CN1CCN(CCCNCc2cccc(Nc3nccc(Nc4ccc(Oc5ccccc5)cc4)n3)c2)CC1",null,1.687,3.067,4.418,523.7,3,8,77.58,0.2791,12,null,"LGc mGc"]
["NCGC00134154","",null,"Cc1ccc(cc1)Nc1cc(C)nc(n1)n1nc(C)cc1C",null,1.295,3.013,3.013,293.4,1,5,55.63,0.125,3,null,"LGc mGc"]
["HW19","",null,"Fc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,1.524,2.751,3.482,510.6,0,8,77.54,0.075,3,null,"LGc mGc"]
["TCMDC-137966","",null,"CCCOc1ccc2ccccc2c1CNCCCCCCNCc3c4ccccc4ccc3OCCC",null,-0.7289,3.954,7.592,512.7,2,4,42.52,0.4146,17,null,"LGc mGc"]
["TCMDC-136190","",null,"CCn1c2c(cnc(c2nc1c3c(non3)N)c4cccc(c4)NC(=O)Nc5ccccc5OC)OCCCN",null,1.144,2.899,2.022,543.6,4,13,181.3,0.2727,12,null,"LGc mGc"]
["Tenovin-6","Tenovin-6",null,"CC(C)(C)c1ccc(cc1)C(=O)NC(=S)Nc2ccc(cc2)NC(=O)CCCCN(C)C",null,1.378,2.316,4.259,454.6,3,6,73.47,0.3939,13,null,"LGc mGc"]
["NCGC00134130","",null,"Cc1cc(ccc1)Nc1cc(C)nc(n1)n1nc(C)cc1C",null,1.295,3.013,3.013,293.4,1,5,55.63,0.125,3,null,"LGc mGc"]
["TCMDC-136642","",null,"COc1ccc(cc1)Nc2nccc(n2)c3ccc4ccnc(c4c3)NCCCCN",null,1.206,2.584,3.2,414.5,3,7,97.98,0.2647,9,null,"LGc mGc"]
["TCMDC-139286","",null,"COc1ccc(COc2cc(NCCCN)nc3ccccc23)cc1",null,2.663,1.777,2.094,337.4,2,5,69.4,0.2963,8,null,"LGc mGc"]
["NCGC00134158","",null,"Fc1ccc(Nc2cc(C)nc(n2)n2nc(C)cc2C)c(F)c1",null,0.4675,3.406,3.406,315.3,1,5,55.63,0.12,3,null,"LGc mGc"]
["MMV019881","",null,"O=C(NC1CCN(Cc2ccccc2)CC1)c3cc(cc(c3)C(=O)NC4CCN(Cc5ccccc5)CC4)C(=O)NC6CCN(Cc7ccccc7)CC6",null,2.235,3.632,4.289,726.9,3,9,97.02,0.25,15,null,"LGc mGc"]
["NCGC00016554","Nifuroxazide",null,"c1cc(ccc1C(=O)N/N=C\\c2ccc(o2)N(=O)=O)O",null,2.524,1.381,1.381,275.2,2,8,120.6,0.2381,5,null,"LGc mGc"]
["NCGC00015288","CYCLOTHIAZIDE",null,"c1c2c(cc(c1Cl)[S+](=O)(N)[O-])[S+](=O)(NC(N2)C3CC4CC3C=C4)[O-]",null,3.822,1.452,1.197,389.9,3,7,130.3,0.07407,2,null,"LGc mGc"]
["NCGC00164512","GUAIACOL CARBONATE",null,"COc2ccccc2OC(=O)Oc1ccccc1OC",null,1.971,2.693,2.693,274.3,0,5,53.99,0.2857,6,null,"LGc mGc"]
["NCGC00024831","GR 4661",null,"COC1=CC=C(CNC(=O)\\C=C\\C2=CC=C3[NH]C=C(CCN(C)C)C3=C2)C=C1",null,2.785,1.446,3.122,377.5,2,5,57.36,0.3,9,null,"LGc mGc"]
["TCMDC-125487","",null,"Cc1c(Cl)cccc1NC(=S)NN=Cc1ccccn1",null,1.321,3.22,3.22,304.8,2,4,49.31,0.2381,5,null,"LGc mGc"]
["TCMDC-137963","",null,"CCCCCCOc1ccc2ccccc2c1CNCCCCCCNCc3c4ccccc4ccc3OCCCCCC",null,-1.182,4.521,8.709,596.9,2,4,42.52,0.4894,23,null,"LGc mGc"]
["TCMDC-137612","",null,"CCCCC(c1ccc(cc1)OCCOc2ccc(cc2)C(CCCC)NCC)NCC",null,0.7705,3.174,6.218,440.7,2,4,42.52,0.5152,17,null,"LGc mGc"]
["TCMDC-139800","",null,"CC(CCCCCC(=O)Nc1ccc(CC(C)NCCc2cccc(Cl)c2)cc1)NCCc1cccc(Cl)c1",null,-0.685,3.973,7.691,568.6,3,4,53.16,0.439,18,null,"LGc mGc"]
["TCMDC-140532","",null,"CN(C)CCN(Cc1ccccc1c2ccc(cc2)CNCCc3ccccc3)C(=O)c4ccccc4",null,1.899,3.024,5.775,491.7,1,4,35.58,0.325,13,null,"LGc mGc"]
["TCMDC-132088","",null,"c1cc2c(ccc(c2nc1)O)CCCOCCCCCNCC(c3cc(c(c(c3)Cl)N)Cl)O",null,0.7314,2.815,4.155,492.4,4,6,100.6,0.3714,13,null,"LGc mGc"]
["TCMDC-135244","",null,"Cc1c(cco1)C(=O)Nc2c3c(ccs3)nc(n2)c4ccccn4",null,0.7446,3.283,3.283,336.4,1,6,80.91,0.1481,4,null,"LGc mGc"]
["TCMDC-137817","",null,"COc1ccc2CCCCc2c1CNCCCCCCNCc1c2CCCCc2ccc1OC",null,1.517,2.308,4.808,464.7,2,4,42.52,0.3514,13,null,"LGc mGc"]
["TCMDC-124285","",null,"c1ccc2c(c1)c(c3ccccc3n2)NCCCCCCNc4c5ccccc5nc6c4cccc6",null,-0.7831,4.84,5.848,470.6,2,4,49.84,0.2195,9,null,"LGc mGc"]
["MMV665971","",null,"CCOC(=O)C1=C(C)N=C2SC(=Cc3cc(Cl)ccc3O)C(=O)N2C1c4ccc(OC)cc4",null,0.6669,4.662,4.662,485,1,7,90.12,0.1667,6,null,"LGc mGc"]
["TCMDC-140123","",null,"CN(CCCCN)Cc1ccc(cc1)c2ccc(cc2)Cl",null,3.259,2.064,3.646,302.8,1,2,29.26,0.3182,7,null,"LGc mGc"]
["TCMDC-137614","",null,"CC(C)CCNC(=N)Nc1ccc(OCCCCCOc2ccc(NC(=N)NCCC(C)C)cc2)cc1",null,0.9925,2.592,4.298,510.7,6,8,114.3,0.5263,20,null,"LGc mGc"]
["PP26","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1cc2ccccc2nc1",null,-0.7149,4.663,4.663,456.4,1,5,63.57,0.07692,3,null,"LGc mGc"]
["TCMDC-137845","",null,"CCCCOc1cc(c2ccccc2c1CCNCCCCNCCc3c4ccccc4c(cc3OCCCC)OC)OC",null,-0.6745,4.227,7.503,600.8,2,6,60.98,0.4468,21,null,"LGc mGc"]
["GM43","",null,"ClC1=C(Cl)C=C(N=C2N3C(NCC4=CC=C(OC(F)(F)F)C=C4)=CC(C(F)(F)F)=C2C#N)C3=C1",null,-0.3136,4.439,5.705,519.2,1,5,62.35,0.1892,7,null,"LGc mGc"]
["TCMDC-139816","",null,"CCCCCCCN1CC[C@H]([C@H](C1)CC)CCCc2ccnc3c2cc(cc3)OCC4CCCNC4",null,2.17,3.493,6.422,493.8,1,4,37.39,0.359,14,null,"LGc mGc"]
["TCMDC-131560","",null,"C[C@H](Cc1ccc(cc1)Oc2ccc(cc2)C[C@@H](C)NC[C@@H](c3cccc(c3)Cl)O)NC[C@@H](c4cccc(c4)Cl)O",null,-0.2767,3.719,5.457,593.6,4,5,73.75,0.3182,14,null,"LGc mGc"]
["Sitamaquine","Sitamaquine",null,"CCN(CC)CCCCCCNC1=CC(=CC2=C(C=CN=C12)C)OC",null,2.445,2.145,4.857,343.5,1,4,37.39,0.4231,11,null,"LGc mGc"]
["DDD01246628","",null,"CC(N(C)CC1=CN=C(N=C1)C1=CC=CC=N1)C1=CC=CS1",null,2.306,1.706,3.147,310.4,0,4,41.91,0.2083,5,null,"LGc mGc"]
["TCMDC-132051","",null,"CCc1c(ccc(c1OC)OC)CCNCCCCCCNCCc2ccc(c(c2C)OC)OC",null,1.459,1.865,5.391,486.7,2,6,60.98,0.5,18,null,"LGc mGc"]
["Bortezomib","Bortezomib",null,"B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O",null,2.172,1.737,1.737,384.2,4,8,124.4,0.3793,11,null,"LGc mGc"]
["TCMDC-137869","",null,"COc1c2ccccc2c(cc1CCNCCCCNCCc3cc(c4ccccc4c3OC)Cl)Cl",null,-0.8598,4.038,7.054,525.5,2,4,42.52,0.3333,13,null,"LGc mGc"]
["TCMDC-139839","",null,"CCCCCCCN1CC[C@H]([C@H](C1)CC)CCCc2ccnc3c2cc(cc3)OCCCCNC(=NO)N",null,1.194,2.485,5.656,525.8,3,7,96,0.45,18,null,"LGc mGc"]
["TCMDC-137832","",null,"C#CCCOc1ccc2ccccc2c1CNCCCCCCNCc1c(OCCC#C)ccc2ccccc12",null,-0.4107,3.589,5.526,532.7,2,4,42.52,0.4419,19,null,"LGc mGc"]
["Nigericin","Nigericin",null,"CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C6C(CC(C(O6)(CO)O)C)C)C)C)C)OC",null,0.9352,2.268,3.773,725,3,11,142.4,0.1607,9,null,"LGc mGc"]
["NCGC00015520","HYDROXYUREA",null,"NC(=O)NO",null,7.12,-1.27,-1.169,76.05,3,4,75.35,0.25,1,null,"LGc mGc"]
["NCGC00015678","Moxisylyte hydrochoride",null,"CC(C)C1=CC(=C(C)C=C1OCCN(C)C)OC(C)=O",null,4.031,1.439,3.17,279.4,0,4,38.77,0.35,7,null,"LGc mGc"]
["NCGC00015836","PIRENZEPINE",null,"O=C(CN1CCN(C)CC1)N4c2ccccc2C(=O)Nc3cccnc34",null,4.16,-0.39,0.7046,351.4,1,7,68.78,0.1034,3,null,"LGc mGc"]
["NCGC00016858","Cefadroxil",null,"CC=3CS[C@H]2N(C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C=3C(=O)O",null,3.671,-2.077,-2.06,363.4,4,8,133,0.1852,5,null,"LGc mGc"]
["NCGC00016954","(-)-QUINPIROLE",null,"Cl.CCCN1CCC[C@@H]2Cc3nncc3C[C@@H]12",null,"","","","",null,null,"","",null,null,"LGc mGc"]
["NCGC00091930","Sodium hydrogen sulfate",null,"[NaH]",null,7.814,0.9395,0.9395,24,0,0,0,0,0,null,"LGc mGc"]
["NCGC00159429","Ubidecarenone",null,"COC1=C(OC)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C)C1=O",null,1.509,5.245,5.245,863.3,0,4,52.6,0.4921,31,null,"LGc mGc"]
["NCGC00181142","PARA-CHLOROMERCURIPHENOL",null,"Cl[Hg]c1ccc(O)cc1",null,2.996,1.746,1.746,329.1,1,1,20.23,0.1111,1,null,"LGc mGc"]
["TCMDC-141784","",null,"Cc1cc(ccc1c2c3ccc(=O)n(c3nc(n2)NCC(CNCCc4ccccc4)O)c5c(cccc5F)F)F",null,-1.146,3.181,4.625,559.6,3,7,92.07,0.2222,10,null,"LGc mGc"]
["TCMDC-131281","",null,"CCCCc1ccc(cc1)CCNCCCCCCNCCc2ccc(c(c2)O)O",null,1.628,1.335,5.018,412.6,4,4,64.52,0.5161,16,null,"LGc mGc"]
["TCMDC-140559","",null,"CC(C)CNCc1ccc(cc1)c2ccc(cc2)CN(CCCN3CCN(CC3)C)C(=O)CCC4CCCC4",null,3.051,3.138,5.146,532.8,1,5,38.82,0.3571,15,null,"LGc mGc"]
["TCMDC-132873","",null,"Cc1cccc2c1[nH]c(n2)c3cccc(c3)c4cccc(c4)CNCCN5CCNCC5",null,3.054,2.72,3.91,425.6,3,5,55.98,0.1944,7,null,"LGc mGc"]
["NCGC00106780","",null,"Fc1ccc(Nc2c(nc3cc(C)ccn23)c2ccccn2)c(C)c1",null,0.3262,3.974,3.974,332.4,1,4,42.22,0.1071,3,null,"LGc mGc"]
["MMV000725","",null,"ClC3=C(OCC(O)C[N]1[C](=N)[N](CCN(CC)CC)C2=C1C=CC=C2)C=CC(=C3)Cl",null,2.4,2.409,3.618,451.4,2,6,66.41,0.3125,10,null,"LGc mGc"]
["TCMDC-134446","",null,"CC(C)(C)c1ccc(cc1)CN2CCC(C2)CNC(=O)c3cc(cs3)c4cccc(c4)Cl",null,-0.09181,4.716,5.842,467.1,1,3,32.34,0.2286,8,null,"LGc mGc"]
["TCMDC-137197","",null,"CCN(CC)CCOc1ccc(cc1)C(O)(C#CC(O)(c1ccccc1)c1ccc(OCCN(CC)CC)cc1)c1ccccc1",null,2.055,3.05,3.978,620.8,2,6,65.4,0.3673,18,null,"LGc mGc"]
["TCMDC-123680","",null,"CCN(CC)CCCn1c(c(c2c1nc(c(n2)C#N)C#N)c3[nH]c4ccccc4n3)N",null,1.878,2.007,2.806,413.5,2,9,136.2,0.2647,9,null,"LGc mGc"]
["TCMDC-131284","",null,"COc1cccc(c1)CCNCCCCCCNCCc2ccc(cc2)Cl",null,1.473,2.008,5.372,389,2,3,33.29,0.5,14,null,"LGc mGc"]
["Ellagic acid","",null,"OC1=C(O)C=C2C(C3=C4C=C(O)C(O)=C3OC2=O)=C1OC4=O",null,2.867,1.572,1.572,302.2,4,8,141.3,0,0,null,"LGc mGc"]
["TCMDC-123813","",null,"c1ccc2c(c1)n(c(=N)n2CC(c3ccc(c(c3)Cl)Cl)O)Cc4ccc(cc4)Cl",null,0.9352,4.457,4.457,446.8,2,4,53.94,0.1563,5,null,"LGc mGc"]
["TCMDC-138494","",null,"COc1cc2c(cc1OC)nc(nc2NCc3ccccn3)N4CCC(CC4)CCCC5CCNCC5",null,1.877,2.902,4.361,504.7,2,8,84.43,0.2439,10,null,"LGc mGc"]
["TCMDC-140643","",null,"CN1CCN(CC1)CCCNCc2cccc(c2)c3ccc(cc3)CNCCc4ccccc4",null,2.711,2.2,4.195,456.7,2,4,30.54,0.3243,12,null,"LGc mGc"]
["NCGC00114940a","",null,"COc1ccccc1N1CCN(Cc2cc(COCC)c3cccnc3c2O)CC1",null,1.798,3.111,3.226,407.5,1,6,58.06,0.2121,7,null,"LGc mGc"]
["P3b","",null,"c1ccc2Oc3cc(NC4CCCCC4)ccc3Nc2c1",null,1.674,2.711,4.448,280.4,2,3,33.29,0.08333,2,null,"LGc mGc"]
["NCGC00134132","",null,"CCCCc1ccc(cc1)Nc1cc(C)nc(n1)n1nc(C)cc1C",null,0.9766,4.626,4.626,335.4,1,5,55.63,0.2222,6,null,"LGc mGc"]
["TCMDC-139790","",null,"CC(Cc1ccc(NC(=O)c2ccc(CC(C)NCCc3ccc(cc3)C(F)(F)F)cc2)cc1)NCCc1cccc(Cl)c1",null,-1.55,4.052,7.578,622.2,3,4,53.16,0.3404,16,null,"LGc mGc"]
["TCMDC-137907","",null,"COCCCNC(=S)NN=C(C)c1ccccn1",null,3.687,1.493,1.493,266.4,2,5,58.54,0.4444,8,null,"LGc mGc"]
["TCMDC-141449","",null,"CC(C)CC(=O)N(Cc1ccc(cc1)c2ccc(cc2)CNC3Cc4ccccc4C3)C5CCNCC5",null,1.517,3.028,5.419,495.7,2,4,44.37,0.2439,10,null,"LGc mGc"]
["NCGC00106091","",null,"Fc1ccc(cc1)Nc1c(nc2ccc(C)cn12)c1ccccn1",null,0.6157,3.6,3.6,318.3,1,4,42.22,0.1111,3,null,"LGc mGc"]
["TCMDC-142295","",null,"Nc1cc(C=Cc2ccc(o2)N(=O)=O)nc2ccccc12",null,1.22,2.106,2.317,281.3,1,6,97.87,0.1304,3,null,"LGc mGc"]
["Scriptaid","Scriptaid",null,"O=C(C1=CC=CC2=C1C3=CC=C2)N(CCCCCC(NO)=O)C3=O",null,1.58,0.5114,2.535,326.3,2,6,86.71,0.2692,7,null,"LGc mGc"]
["MMV098836","DNDI1417411",null,"COc1cc(NS(=O)(=O)c2ccc(C)cc2)c3ncccc3c1",null,1.633,2.705,2.705,328.4,1,5,68.29,0.16,4,null,"LGc mGc"]
["TCMDC-137452","",null,"c1cc(nc(c1)C(=N)NCCCCC2CCCCC2)C(=N)NCCCCC3CCCCC3",null,0.9942,2.368,5.167,439.7,4,5,84.65,0.4118,14,null,"LGc mGc"]
["JIB-04","",null,"ClC(C=C1)=CN=C1N/N=C(C2=CC=CC=C2)/C3=CC=CC=N3",null,1.311,3.07,3.07,308.8,1,4,50.17,0.1667,4,null,"LGc mGc"]
["MMV000019","OZ439",null,"C(CN1CCOCC1)Oc2ccc(cc2)[C@@H]3CC[C@@]4(CC3)OO[C@@]5(O4)[C@@H]6CC7C[C@@H](CC5C7)C6",null,2.01,2.799,2.983,469.6,0,6,49.39,0.125,5,null,"LGc mGc"]
["MMV021057","",null,"CO\\C=C(\\C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2",null,-0.01654,3.962,3.962,403.4,0,8,103.6,0.2813,9,null,"LGc mGc"]
["NCGC00015089","AMILORIDE",null,"NC(=N)NC(=O)C1=NC(=C(N)N=C1N)Cl",null,3.274,-0.7875,-0.792,229.6,5,8,156.8,0.2,3,null,"LGc mGc"]
["NCGC00015257","Clofibrate",null,"CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1",null,2.641,3.505,3.505,242.7,0,3,35.53,0.3125,5,null,"LGc mGc"]
["NCGC00015437","Fenofibrate",null,"O=C(c1ccc(Cl)cc1)c2ccc(OC(C)(C)C(=O)OC(C)C)cc2",null,-0.06279,4.681,4.681,360.8,0,4,52.6,0.2692,7,null,"LGc mGc"]
["NCGC00015647","Nocodazole",null,"O=C(c1cc2nc(NC(=O)OC)nc2cc1)c3cccs3",null,"","","","",null,null,"","",null,null,"LGc mGc"]
["NCGC00015680","MELATONIN",null,"COC1=CC2=C([NH]C=C2CCNC(C)=O)C=C1",null,3.45,1.667,1.667,232.3,2,4,54.12,0.2778,5,null,"LGc mGc"]
["NCGC00015686","METHOXY VERAPAMIL",null,"COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(=C(OC)C(=C2)OC)OC)C=C1",null,2.6,2.042,3.694,484.6,0,7,73.18,0.4167,15,null,"LGc mGc"]
["NCGC00015725","Nimesulide",null,"C[S+](=O)(Nc1ccc(cc1Oc2ccccc2)N(=O)=O)[O-]",null,3.272,0.9391,1.028,308.3,1,7,107.2,0.2273,5,null,"LGc mGc"]
["NCGC00016252","Sulfaguanidine",null,"Nc1ccc(cc1)S(=O)(=O)NC(=N)N",null,4.093,-1.664,-0.2409,214.2,4,6,122.1,0.2143,3,null,"LGc mGc"]
["NCGC00017114","Cefsulodin sodium salt",null,"c1ccc(cc1)[C@@H](C(=O)N[C@H]2[C@H]3N(C2=O)C(=C(CS3)C[n+]4ccc(cc4)C(=O)N)C(=O)O)S(=O)(=O)O",null,3.094,-1.608,0.3216,533.6,4,12,188,0.2308,9,null,"LGc mGc"]
["NCGC00023509","Lovastatin",null,"C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)C=C3C=C[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23",null,0.7184,4.26,4.26,404.5,1,5,72.83,0.2258,7,null,"LGc mGc"]
["NCGC00095125","LOSARTAN",null,"OCc4c(Cl)nc(CCCC)n4Cc1ccc(cc1)c2ccccc2c3nnnn3",null,"","","","",null,null,"","",null,null,"LGc mGc"]
["NCGC00161826","PHENYLMERCURIC BORATE",null,"OB(O)O[Hg]c1ccccc1",null,2.616,0.67,0.67,338.5,2,3,49.69,0.2727,3,null,"LGc mGc"]
["MMV003143","Fenbendazole",null,"S(C2=CC1=C([NH]C(=N1)NC(=O)OC)C=C2)C3=CC=CC=C3",null,1.11,3.173,3.173,299.3,2,5,67.01,0.2174,5,null,"LGc mGc"]
["NCGC00024662","Tyrphostin AG 527",null,"C[C@@H](NC(=O)/C(=C/C1=CC(=C(O)C=C1)O)C#N)C2=CC=CC=C2",null,2.062,2.614,2.614,308.3,3,5,93.35,0.25,6,null,"LGc mGc"]
["NCGC00093742","Z-L-Phe chloromethyl ketone",null,"ClCC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2",null,1.765,2.861,2.861,331.8,1,4,55.4,0.375,9,null,"LGc mGc"]
["TCMDC-137763","",null,"CSc1ccc2ccccc2c1CCNCCCCNCCc3c4ccccc4ccc3SC",null,-0.9409,3.35,6.819,488.8,2,2,24.06,0.3514,13,null,"LGc mGc"]
["HW28","",null,"Fc1ccc(cc1)C(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,2.154,2.552,3.188,474.6,0,7,60.47,0.07692,3,null,"LGc mGc"]
["MMV667491","",null,"C12=C(N=CN(CCCN(C)C)C1=N)Oc3c(ccc(cccc4)c34)C2c5ccc(OC)cc5",null,0.3772,3.261,5.221,440.5,1,6,63.37,0.1622,6,null,"LGc mGc"]
["MMV1557856","Birinapant",null,"FC6=CC1=C(C(=C([NH]1)C2=C(C3=C([NH]2)C=C(F)C=C3)C[C@H]4N(C(=O)[C@@H](NC(=O)[C@@H](NC)C)CC)C[C@H](C4)O)C[C@H]5N(C(=O)[C@@H](NC(=O)[C@@H](NC)C)CC)C[C@H](C5)O)C=C6",null,1.881,2.092,2.212,806.9,8,14,194.9,0.3016,19,null,"LGc mGc"]
["TCMDC-137909","",null,"c1ccc2c(c1)cc3ccccc3c2CNCCCN4CCN(CC4)CCCNCc5c6ccccc6cc7c5cccc7",null,0.41,4.174,6.452,580.8,2,4,30.54,0.24,12,null,"LGc mGc"]
["NCGC00104490","",null,"CC(C)c1ccc(cc1)Nc1c(nc2ccccn12)c1ccccn1",null,0.7403,3.96,3.96,328.4,1,4,42.22,0.1429,4,null,"LGc mGc"]
["MMV1580492","Ozanimod",null,"O3N=C(C1=C2C(=CC=C1)[C@@H](NCCO)CC2)N=C3C4=CC(=C(OC(C)C)C=C4)C#N",null,1.525,2.034,3.299,404.5,2,7,104.2,0.2424,8,null,"LGc mGc"]
["NCGC00134156","",null,"Fc1cc(Nc2cc(C)nc(n2)n2nc(C)cc2C)c(C)cc1",null,0.8141,3.264,3.264,311.4,1,5,55.63,0.12,3,null,"LGc mGc"]
["TCMDC-137281","",null,"CCCCOc1ccc(c2c1cccc2)CNCCCCCCNCc3ccc(c4c3cccc4)OCCCC",null,-0.9074,4.412,8.127,540.8,2,4,42.52,0.4419,19,null,"LGc mGc"]
["TCMDC-140541","",null,"CC(C)CNCc1cccc(c1)c2cccc(c2)CN(CCCN3CCN(CC3)C)C(=O)/C=C/c4ccccc4",null,2.754,3.02,4.813,538.8,1,5,38.82,0.3256,14,null,"LGc mGc"]
["TCMDC-134443","",null,"CC(C)(C)c1ccc(cc1)CN2CCC(C2)CNC(=O)c3cc(cs3)c4ccccc4F",null,0.1226,4.143,5.458,450.6,1,3,32.34,0.2286,8,null,"LGc mGc"]
["TCMDC-140560","",null,"CN1CCN(CC1)CCCN(Cc2ccc(cc2)c3ccc(cc3)CNC4CCCC4)C(=O)CCC5CCCC5",null,2.91,2.993,5.277,544.8,1,5,38.82,0.3182,14,null,"LGc mGc"]
["MMV000018","NPC-1161B",null,"COc1cc(N[C@H](C)CCCN)c2nccc(C)c2c1Oc3ccc(Cl)c(Cl)c3",null,0.733,3.067,4.593,434.4,2,5,69.4,0.2581,8,null,"LGc mGc"]
["MMV676388","",null,"COc1cccc(c1)n2nnnc2S(=O)(=O)Cc3ccccc3",null,2.363,1.615,1.615,330.4,0,7,86.97,0.2,5,null,"LGc mGc"]
["TCMDC-137935","",null,"CC1(Cc2cc(ccc2C(N1)CCCCCCCCC3c4ccc(cc4CC(N3)(C)C)OC)OC)C",null,1.98,3.065,5.72,492.7,2,4,42.52,0.2821,11,null,"LGc mGc"]
["MMV000030","Thiostrepton",null,"CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C4NC(=O)c5csc(n5)C(NC(=O)C6CSC(=N6)\\C(=C/C)\\NC(=O)C(NC(=O)c7csc(n7)C8(CCC(=NC8C9CSC4N9)c%10nc(cs%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC1=O)C(C)O)C(C)(O)C(C)O)C(C)O",null,2.886,4.265,0.5695,1669,18,37,561.9,0.1138,14,null,"LGc mGc"]
["NCGC00134128","",null,"CC(C)c1ccc(cc1)Nc1cc(C)nc(n1)n1nc(C)cc1C",null,0.6365,3.987,3.987,321.4,1,5,55.63,0.1538,4,null,"LGc mGc"]
["MMV665941","",null,"CN(C)c1ccc(cc1)C(O)(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C",null,2.73,2.501,2.836,389.5,1,4,29.95,0.1935,6,null,"LGc mGc"]
["NCGC00134136","",null,"Clc1ccc(Nc2cc(C)nc(n2)n2nc(C)cc2C)c(C)c1",null,0.6934,3.726,3.726,327.8,1,5,55.63,0.12,3,null,"LGc mGc"]
["NCGC00025064","Calcimycin",null,"CNC1=C(C(O)=O)C2=C(OC(=N2)C[C@H]3O[C@@]4(CC[C@H]3C)O[C@@H]([C@H](C)C[C@H]4C)[C@H](C)C(=O)C5=CC=C[NH]5)C=C1",null,0.6949,1.665,4.606,523.6,3,9,126.7,0.1667,7,null,"LGc mGc"]
["NCGC00094791","THIMEROSAL",null,"CC[Hg]Sc1ccccc1C(=O)O",null,2.049,-0.2163,2.398,382.8,1,2,37.3,0.3077,4,null,"LGc mGc"]
["NCGC00013051","t-Butylhydroquinone",null,"CC(C)(C)c1cc(O)ccc1O",null,3.988,2.275,2.275,166.2,2,2,40.46,0.08333,1,null,"LGc mGc"]
["NCGC00015067","Acetylsalicylic acid",null,"O=C(C)Oc1ccccc1C(=O)O",null,4.41,-2.57,1.48,180.2,1,4,63.6,0.2308,3,null,"LGc mGc"]
["NCGC00015096","AMIODARONE",null,"CCN(CC)CCOc1c(I)cc(cc1I)C(=O)c2c3ccccc3oc2CCCC",null,0.2304,6.1,6.437,645.3,0,4,42.68,0.3333,11,null,"LGc mGc"]
["NCGC00015100","Altretamine",null,"CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C",null,2.64,0.8156,2.73,210.3,0,6,48.39,0.2,3,null,"LGc mGc"]
["NCGC00015273","CHLORPROMAZINE",null,"CN(C)CCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2",null,0.9002,3.052,5.291,318.9,0,2,6.48,0.1739,4,null,"LGc mGc"]
["NCGC00015400","Enoximone",null,"CSC1=CC=C(C=C1)C(=O)\\C2=C(/C)NC(=O)N2",null,1.834,1.869,1.869,248.3,2,4,65.72,0.1667,3,null,"LGc mGc"]
["NCGC00016288","Bemegride",null,"CCC1(C)CC(=O)NC(=O)C1",null,4.776,0.8691,0.8691,155.2,1,3,46.17,0.09091,1,null,"LGc mGc"]
["NCGC00016312","Bendroflumethiazide",null,"FC(F)(F)c1cc2NC(NS(=O)(=O)c2cc1S(N)(=O)=O)Cc3ccccc3",null,2.41,1.657,1.678,421.4,3,7,118.4,0.1379,4,null,"LGc mGc"]
["NCGC00016367","Succinylsulfathiazole",null,"O=S(=O)(Nc1nccs1)c2ccc(NC(=O)CCC(=O)O)cc2",null,3.432,-1.434,1.342,355.4,3,8,125.5,0.3333,8,null,"LGc mGc"]
["NCGC00016798","(S)-TIMOLOL",null,"O[C@H](COc1nsnc1N2CCOCC2)CNC(C)(C)C",null,3.781,0.05022,1.83,316.4,2,7,79.74,0.3182,7,null,"LGc mGc"]
["NCGC00016869","Sisomicin sulfate",null,"C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)OC3C(CC=C(O3)CN)N)N)N)O",null,4.412,-1.696,-1.912,447.5,8,12,213.7,0.1818,6,null,"LGc mGc"]
["NCGC00016898","Sulconazole nitrate",null,"c1cc(ccc1CSC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl",null,-0.23,6.062,6.062,397.7,0,2,17.82,0.2308,6,null,"LGc mGc"]
["NCGC00017040","Thioproperazine dimesylate",null,"CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)S(=O)(=O)N(C)C",null,2.402,2.094,2.85,446.6,0,6,47.1,0.1818,6,null,"LGc mGc"]
["NCGC00025346","Mirtazapine",null,"CN1CC2N(CC1)c4ncccc4Cc3ccccc23",null,3.31,2.548,2.134,265.4,0,3,19.37,0,0,null,"LGc mGc"]
["NCGC00091456","2-Methylimidazole",null,"Cc1nccn1",null,"","","","",null,null,"","",null,null,"LGc mGc"]
["NCGC00095166","CLOPIDOL",null,"Oc1c(Cl)c(C)nc(C)c1Cl",null,1.72,2.588,2.588,192,1,2,33.12,0,0,null,"LGc mGc"]
["NCGC00159495","ALBUTOINUM",null,"S=C1NC(CC(C)C)C(=O)N1CC=C",null,3.231,2.338,2.338,212.3,1,3,32.34,0.2857,4,null,"LGc mGc"]
["NCGC00160469","Gamolenic acid",null,"O=C(O)CCCC\\C=C/C/C=C\\C/C=C\\CCCCC",null,1.682,1.443,5.119,278.4,1,2,37.3,0.6842,13,null,"LGc mGc"]
["NCGC00160566","Broquinaldol",null,"Oc1c(Br)cc(Br)c2ccc(C)nc12",null,1.685,4.094,4.094,317,1,2,33.12,0,0,null,"LGc mGc"]
["NCGC00166100","CAMPHENE",null,"CC2(C)C(=C)[C@@H]1CC[C@H]2C1",null,3.671,3.697,3.697,136.2,0,0,0,0,0,null,"LGc mGc"]
["NCGC00166113","DIPHENYLCYCLOPROPENONE",null,"O=C2C(=C2c1ccccc1)c3ccccc3",null,2.212,3.167,3.167,206.2,0,1,17.07,0.1111,2,null,"LGc mGc"]
["NCGC00166232","CRESYL ACETATE",null,"O=C(C)Oc1ccc(C)cc1",null,3.98,2.11,2.11,150.2,0,2,26.3,0.1818,2,null,"LGc mGc"]
["NCGC00166283","PROTOPORPHYRIN DISODIUM",null,"Cc1c2cc3c(c(c(n3)cc4c(c(c(n4)cc5c(c(c(n5)cc(c1CCC(=O)O)n2)CCC(=O)O)C)C=C)C)C=C)C",null,0.6983,1.215,6.244,560.6,2,8,126.2,0.1739,8,null,"LGc mGc"]
["MMV687801","Ethambutol",null,"CC[C@@H](CO)NCCN[C@@H](CC)CO",null,5.44,-1.635,0.1542,204.3,4,4,64.52,0.6923,9,null,"LGc mGc"]
["NCGC00024896","CP55940",null,"CCCCCCC(C)(C)C1=CC=C([C@@H]2C[C@H](O)CC[C@H]2CCCO)C(=C1)O",null,0.6368,5.744,5.744,376.6,3,3,60.69,0.3571,10,null,"LGc mGc"]
["NCGC00093857","Etazolate hydrochloride",null,"CCn1c2c(cn1)c(c(cn2)C(=O)OCC)NN=C(C)C",null,2.677,1.882,1.882,289.3,1,7,81.4,0.2727,6,null,"LGc mGc"]
["MMV099714","SMR000040087",null,"Nc1c(C(=O)NCc2occc2)c3nc4ccccc4nc3n1CCN5CCCCC5",null,1.859,1.924,3.045,418.5,2,8,102.2,0.2,7,null,"LGc mGc"]
["TCMDC-137723","",null,"CN1CCN(CC1)CCNc2c3ccccc3nc4c2ccc5c4cccc5",null,2.127,3.351,3.644,370.5,1,4,31.4,0.125,4,null,"LGc mGc"]
["TCMDC-137803","",null,"c1cc(ccc1C2=NC3CCCCC3N2)OCCCOc4ccc(cc4)C5=NC6CCCCC6N5",null,0.6806,1.757,5.131,472.6,2,6,67.24,0.2,8,null,"LGc mGc"]
["TCMDC-137838","",null,"C#CCOc1ccc2ccccc2c1CNCCCCCCNCc3c4ccccc4ccc3OCC#C",null,-0.3994,3.449,5.311,504.7,2,4,42.52,0.4146,17,null,"LGc mGc"]
["TCMDC-131816","",null,"Clc1ccc(CNC(=N)N=C(NCCCCCCNC(=NC(=N)NCc2ccc(Cl)c(Cl)c2)N2CCCCC2)N2CCCCC2)cc1Cl",null,0.05718,3.209,3.775,738.6,6,10,127,0.3725,19,null,"LGc mGc"]
["HW23","",null,"FC(F)(F)c1ccc(cc1)NC(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,0.9446,3.233,4.161,539.6,1,8,72.5,0.1163,5,null,"LGc mGc"]
["MMV000014","Lumefantrine",null,"CCCCN(CCCC)CC(O)c1cc(Cl)cc2\\C(=C/c3ccc(Cl)cc3)\\c4cc(Cl)ccc4c12",null,-0.2291,5.837,8.018,528.9,1,2,23.47,0.2632,10,null,"LGc mGc"]
["TCMDC-134315","",null,"Cc1c2cc(ccc2[nH]n1)c3ccc4c(c3)c(ccn4)N5CCC(CC5)N",null,1.779,2.256,3.061,357.5,2,5,70.83,0.06452,2,null,"LGc mGc"]
["Chaetocin","Chaetocin",null,"O=C1[C@](CO)(SS2)N(C)C([C@]32N1[C@@H](NC4=CC=CC=C45)[C@]5([C@@]6(C7=CC=CC=C7N8)[C@H]8N(C([C@](CO)(SS9)N(C)C%10=O)=O)[C@]%109C6)C3)=O",null,1.81,1.767,1.522,696.8,4,12,145.8,0.05455,3,null,"LGc mGc"]
["TCMDC-123886","",null,"c1ccc2c(c1)cc(nc2NC(=O)c3cccc(c3)Cl)c4ccccn4",null,-0.3953,3.787,3.787,359.8,1,4,54.88,0.1379,4,null,"LGc mGc"]
["MMV007907","",null,"Cc1ccc(Nc2nc(cs2)c3ccccn3)cc1",null,2.369,3.065,3.065,267.3,1,3,37.81,0.1429,3,null,"LGc mGc"]
["TCMDC-140553","",null,"CC(C)CNCc1ccc(cc1)c2cccc(c2)CN(CCN(C)C)C(=O)CCC3CCCC3",null,2.712,2.955,5.881,463.7,1,4,35.58,0.3889,14,null,"LGc mGc"]
["NCGC00106087","",null,"Cc1ccccc1Nc1c(nc2ccc(C)cn12)c1ccccn1",null,0.9902,3.789,3.789,314.4,1,4,42.22,0.1111,3,null,"LGc mGc"]
["NCGC00106119","",null,"Cc1ccccc1Nc1c(nc2cc(C)ccn12)c1ccccn1",null,0.9902,3.789,3.789,314.4,1,4,42.22,0.1111,3,null,"LGc mGc"]
["TCMDC-132815","",null,"c1ccc2c(c1)[nH]c(n2)c3ccc(cc3)c4cccc(c4)CNCc5ccc(cc5)CN",null,0.9665,3.052,4.353,418.5,3,4,66.73,0.1944,7,null,"LGc mGc"]
["TCMDC-125539","",null,"S(c1nc2ccccc2s1)c1ncnc2sccc12",null,0.4967,4.477,4.477,301.4,0,3,38.67,0.09091,2,null,"LGc mGc"]
["TCMDC-139819","",null,"CCCCCCCN1CC[C@H]([C@H](C1)CC)CCCc2ccnc3c2cc(cc3)OCCC4CCNCC4",null,2.026,3.488,6.65,507.8,1,4,37.39,0.375,15,null,"LGc mGc"]
["TCMDC-132869","",null,"c1cc(ccc1CNCCN2CCNCC2)c3ccc(s3)c4[nH]c5ccc(cc5n4)F",null,2.757,2.625,3.549,435.6,3,5,55.98,0.2,7,null,"LGc mGc"]
["TCMDC-124594","",null,"c1ccc(cc1)CC2CCN(CC2)Cc3cc(c4cccnc4c3O)Cl",null,1.564,3.262,5.007,366.9,1,3,36.36,0.1379,4,null,"LGc mGc"]
["TCMDC-125550","",null,"COc1cccc(c1)C(=O)NC(C=Cc1ccccc1)c1cc(Cl)c2cccnc2c1O",null,-0.1521,4.914,4.914,444.9,2,5,71.45,0.2,7,null,"LGc mGc"]
["TCMDC-132867","",null,"Cc1cccc2c1[nH]c(n2)c3ccc(cc3)c4cccc(c4)CNCCN5CCNCC5",null,3.054,2.763,3.91,425.6,3,5,55.98,0.1944,7,null,"LGc mGc"]
["MMV689845","",null,"Fc1ccc(CCC(=O)NC(C)CNC(=O)C(O)C(C)(C)CO)cc1",null,3.16,1.043,1.043,354.4,4,6,98.66,0.44,11,null,"LGc mGc"]
["MMV652103","",null,"CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)S(=O)(=O)C",null,1.343,2.502,2.502,427.5,0,7,98.47,0.125,4,null,"LGc mGc"]
["MMV007041","",null,"Cc1ccc2c(C)nc(Nc3nc(C)cc(n3)c4ccccc4)nc2c1",null,0.1464,5.136,5.136,341.4,1,5,63.59,0.1034,3,null,"LGc mGc"]
["HW15","",null,"CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,2.065,2.742,2.988,549.7,1,10,106.6,0.1163,5,null,"LGc mGc"]
["NCGC00094462","U0126",null,"NC(\\SC1=C(N)C=CC=C1)=C(C#N)\\C(C#N)=C(N)/SC2=CC=CC=C2N",null,0.9482,1.181,2.323,380.5,4,6,151.7,0.2593,7,null,"LGc mGc"]
["NCGC00015054","TACRINE",null,"NC1=C2CCCCC2=NC3=CC=CC=C13",null,2.772,0.34,2.571,198.3,1,2,38.91,0,0,null,"LGc mGc"]
["NCGC00015264","CLOMIPRAMINE",null,"CN(C)CCCN1C2=C(CCC3=C1C=C(Cl)C=C3)C=CC=C2",null,1.516,3.32,5.46,314.9,0,2,6.48,0.1667,4,null,"LGc mGc"]
["NCGC00015416","Ethylene glycol-bis(2-aminoethylether)-N,N,N',N'-tetraacetic acid",null,"O=C(O)CN(CC(=O)O)CCOCCOCCN(CC(=O)O)CC(=O)O",null,5.289,-4.681,-1.718,380.3,4,12,174.1,0.68,17,null,"LGc mGc"]
["NCGC00015439","FLUMAZENIL",null,"CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(=C3)F)[N]2C=N1",null,2.489,1.302,1.302,303.3,0,6,64.43,0.125,3,null,"LGc mGc"]
["NCGC00016059","THIORIDAZINE",null,"CSC1=CC2=C(SC3=C(C=CC=C3)N2CCC4CCCCN4C)C=C1",null,0.9525,3.55,5.9,370.6,0,2,6.48,0.1429,4,null,"LGc mGc"]
["NCGC00016065","TROPICAMIDE",null,"CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2",null,3.365,1.366,1.366,284.4,1,4,53.43,0.3182,7,null,"LGc mGc"]
["NCGC00025295","Zacopride hydrochloride",null,"COc1cc(c(cc1C(=O)NC2CN3CCC2CC3)Cl)N",null,3.866,1.241,1.919,309.8,2,5,67.59,0.1739,4,null,"LGc mGc"]
["NCGC00159337","EFAVIRENZ",null,"FC(F)(F)[C@@]3(C#CC1CC1)OC(=O)Nc2ccc(Cl)cc23",null,1.384,4.013,4.013,315.7,1,3,38.33,0.1304,3,null,"LGc mGc"]
["NCGC00160383","Lenperone",null,"Fc1ccc(cc1)C(=O)C3CCN(CCCC(=O)c2ccc(F)cc2)CC3",null,1.054,2.319,3.471,371.4,0,3,37.38,0.2414,7,null,"LGc mGc"]
["NCGC00163163","DIHYDROERGOCRISTINE",null,"CN1C[C@@H](C[C@@H]2c3cccc4ncc(C[C@@H]12)c34)C(=O)N[C@@]8(O[C@]7(O)N([C@@H](Cc5ccccc5)C(=O)N6CCC[C@H]67)C8=O)C(C)C",null,"","","","",null,null,"","",null,null,"LGc mGc"]
["NCGC00164601","Liranaftate",null,"COc1cccc(n1)N(C)C(=S)Oc2cc3CCCCc3cc2",null,1.674,3.393,3.393,328.4,0,4,34.59,0.2,5,null,"LGc mGc"]
["NCGC00166317","PHOSPHAMIDON",null,"COP(=O)(OC)OC(C)=C(Cl)C(=O)N(CC)CC",null,6.52,1.393,1.393,299.7,0,6,65.07,0.4706,8,null,"LGc mGc"]
["NCGC00181148","METHARBITAL",null,"O=C1NC(=O)N(C)C(=O)C1(CC)CC",null,"4",1.207,1.207,198.2,1,5,66.48,0.1429,2,null,"LGc mGc"]
["NCGC00093821","8-(3-Chlorostyryl)caffeine",null,"CN1C(=O)N(C)C2=C([N](C)C(=N2)\\C=C\\C3=CC(=CC=C3)Cl)C1=O",null,3.065,2.236,2.236,330.8,0,6,61.82,0.08,2,null,"LGc mGc"]
["PP56","",null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2ccc(C)cc2)N(C)C1=O",null,-0.299,5.395,5.395,433.4,0,4,39.82,0.08333,3,null,"LGc mGc"]
["SJ000294499","",null,"CC(=O)N(C1CCCCC1)C1=C(C(=O)c2ccccc2C1=O)N1CCCC1",null,1.704,3.335,3.335,366.5,0,5,57.69,0.1333,4,null,"LGc mGc"]
["MMV007116","",null,"c1(cnc(c2c1O)ccc(CC)c2)C(OCC)=O",null,2.305,3.366,3.366,245.3,1,4,59.42,0.2105,4,null,"LGc mGc"]
["TCMDC-136244","",null,"c1ccc2c(c1)c(c[nH]2)C3CCN(CC3)CCCCOc4ccc5c(c4)CCN(CC5)CC6CC6",null,2.584,3.749,5.811,471.7,1,4,31.5,0.225,9,null,"LGc mGc"]
["PP31","",null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccccc32)N(C)C1=O",null,0.9732,3.777,3.777,343.3,0,4,39.82,0.07143,2,null,"LGc mGc"]
["TCMDC-140545","",null,"CC(C)CNCc1cccc(c1)c2ccc(cc2)CN(CCCN3CCN(CC3)C)C(=O)/C=C/c4ccccc4",null,2.754,3.085,4.813,538.8,1,5,38.82,0.3256,14,null,"LGc mGc"]
["TCMDC-139817","",null,"CCCCCCCN1CC[C@H]([C@H](C1)CC)CCCc2ccnc3c2cc(cc3)OCCN4CCNCC4",null,3.084,3.032,5.501,508.8,1,5,40.63,0.375,15,null,"LGc mGc"]
["TCMDC-140737","",null,"CN(C)CCCOc1ccc(cc1)CN2CCC(CC2)c3c[nH]c4c3cc(cc4)NCC5CCCCC5",null,2.465,3.351,6.127,502.7,2,5,43.53,0.2683,11,null,"LGc mGc"]
["TCMDC-132859","",null,"c1ccc2c(c1)[nH]c(n2)c3cccc(c3)c4cccc(c4)CNCCN5CCNCC5",null,3.185,2.585,3.541,411.5,3,5,55.98,0.2,7,null,"LGc mGc"]
["TCMDC-131271","",null,"c1ccc2c(c1)c(ccc2Cl)CCNCCCCCCNCCc3ccc(c(c3)O)O",null,0.8066,1.882,5.413,441,4,4,64.52,0.3939,13,null,"LGc mGc"]
["PP66","",null,"Nc1ccc(cn1)c1ccc2ncc3N(C)C(=O)N(C4CC4)c3c2c1",null,1.042,2.1,2.34,331.4,1,6,78.73,0.06897,2,null,"LGc mGc"]
["TCMDC-138967","",null,"c1cc(c(cc1OCCC2CCN(CC2)CCCCCCCN3CCC(CC3)CCOc4ccc(c(c4)Cl)Cl)Cl)Cl",null,0.8615,4.861,8.142,644.5,0,4,24.94,0.3636,16,null,"LGc mGc"]
["TCMDC-140567","",null,"c1ccc(cc1)CN2CCC(CC2)N(Cc3cccc(c3)c4ccc(cc4)CNC5CCCC5)C(=O)c6cccs6",null,0.5809,3.941,6.368,563.8,1,4,35.58,0.2391,11,null,"LGc mGc"]
["MMV688754","",null,"CO\\N=C(/C(=O)OC)\\c1ccccc1CO\\N=C(/C)\\c2cccc(c2)C(F)(F)F",null,0.7161,4.233,4.233,408.4,0,6,69.48,0.3,9,null,"LGc mGc"]
["TCMDC-124542","",null,"Cc1sc2ncnc(Sc3nnc(N)s3)c2c1C",null,1.407,1.627,3.071,295.4,1,5,77.58,0.1,2,null,"LGc mGc"]
["TCMDC-124379","",null,"Oc1c(ccc2cccnc12)C(Nc1nc2ccccc2s1)c1ccc(OC(F)F)cc1",null,-0.825,3.987,4.945,449.5,2,5,67.27,0.1667,6,null,"LGc mGc"]
["TCMDC-136349","",null,"C[C@H]1CN(CCN1C)Cc2cccc(c2)c3cc(ccc3F)CNC(=O)c4cccc(c4)CC5CCN(CC5)C",null,2.461,3.263,4.844,542.7,1,5,38.82,0.2045,9,null,"LGc mGc"]
["TCMDC-142296","",null,"Nc1cc(C=Cc2ccc(s2)N(=O)=O)nc2ccccc12",null,1.041,2.42,2.839,297.3,1,5,84.73,0.1304,3,null,"LGc mGc"]
["Auranofin","Auranofin",null,"CC(=O)OCC1C(C(C(C(O1)S)OC(=O)C)OC(=O)C)OC(=O)C",null,3.244,1.031,1.031,364.4,0,9,114.4,0.375,9,null,"LGc mGc"]
["TCMDC-132009","",null,"S=C(NN=Cc1ccccn1)Nc1ccc2OCCOc2c1",null,1.875,2.037,2.037,314.4,2,6,67.77,0.2083,5,null,"LGc mGc"]
["TCMDC-138754","",null,"Cc1nc(no1)c2ccc(cc2)c3ccc(cc3)C(=O)NCC4CCN(CC4)c5nc6cc(c(cc6c(n5)N)OC)OC",null,0.07594,3.868,4.491,579.6,2,11,141.5,0.1875,9,null,"LGc mGc"]
["TCMDC-131549","",null,"C[C@H](Cc1ccc(cc1)C[C@@H](C)NC[C@@H](c2cccc(c2)Cl)O)NC[C@@H](COc3ccccc3)O",null,0.8309,2.286,4.79,497.1,4,5,73.75,0.3784,14,null,"LGc mGc"]
["NCGC00018301","SULOCTIDIL",null,"CCCCCCCCNC(C)C(O)C1=CC=C(SC(C)C)C=C1",null,1.623,2.293,5.679,337.6,2,2,32.26,0.5217,12,null,"LGc mGc"]
["TCMDC-132066","",null,"CCc1c(ccc(c1OC)OC)CCNCCCCCCNCCc2ccc(cc2)N(=O)=O",null,0.8887,1.637,5.315,457.6,2,7,88.34,0.5,17,null,"LGc mGc"]
["NCGC00015594","loxoprofen",null,"CC(C(O)=O)C1=CC=C(CC2CCCC2=O)C=C1",null,2.49,0.04581,2.72,246.3,1,3,54.37,0.2105,4,null,"LGc mGc"]
["NCGC00016011","4-HYDROXYPHENETHYLAMINE",null,"NCCC1=CC=C(O)C=C1",null,5.481,-1.355,0.6956,137.2,2,2,46.25,0.2,2,null,"LGc mGc"]
["NCGC00037064","Zearalanol",null,"Oc1cc(O)cc2CCCCC[C@@H](O)CCC[C@H](C)OC(=O)c12",null,1.926,3.493,3.493,322.4,3,5,86.99,0,0,null,"LGc mGc"]
["NCGC00091023","Cetylpyridinium bromide",null,"CCCCCCCCCCCCCCCC[n+]1ccccc1",null,0.8545,2.462,7.001,304.5,0,1,3.88,0.6818,15,null,"LGc mGc"]
["NCGC00160573","Menbutone",null,"O=C(O)CCC(=O)c1ccc(OC)c2ccccc12",null,2.187,-0.3985,2.501,258.3,1,4,63.6,0.25,5,null,"LGc mGc"]
["NCGC00022472","Corticosterone",null,"OCC(=O)[C@H]4CC[C@@H]2[C@]4(C)C[C@H](O)[C@@H]1[C@@]3(C)CCC(=O)C=C3CC[C@H]12",null,2.381,1.94,1.94,346.5,2,4,74.6,0.07143,2,null,"LGc mGc"]
["NCGC00093700","DAPH",null,"O=C1NC(=O)C2=C1C=C(NC3=CC=CC=C3)C(=C2)NC4=CC=CC=C4",null,1.361,2.918,2.918,329.4,3,5,70.23,0.1429,4,null,"LGc mGc"]
["NCGC00093727","Caffeic acid phenethyl ester",null,"OC1=C(O)C=C(\\C=C\\C(=O)OCCC2=CC=CC=C2)C=C1",null,2.161,3.642,3.642,284.3,2,4,66.76,0.2727,6,null,"LGc mGc"]
["TCMDC-140558","",null,"CC(C)CNCc1cccc(c1)c2ccc(cc2)CN(CCCN3CCN(CC3)C)C(=O)CCC4CCCC4",null,3.051,3.071,5.146,532.8,1,5,38.82,0.3571,15,null,"LGc mGc"]
["TCMDC-134690","",null,"CN(CCCCCCCCCN1CCC(CC1)OC(=O)Nc2ccccc2c3ccccc3)C4CCN(CC4)Cc5c(cccc5OC)OC",null,2.033,3.92,7.03,685,1,8,66.51,0.3704,20,null,"LGc mGc"]
["TCMDC-134445","",null,"CC(C)(C)c1ccc(cc1)CN2CCC(C2)CNC(=O)c3cc(cs3)c4ccccc4Cl",null,-0.09181,4.68,5.842,467.1,1,3,32.34,0.2286,8,null,"LGc mGc"]
["KS53","",null,"N#CC1=C(C2CCCC2)C=C(NCCNCC)N3C1=NC4=C3C=CC=C4",null,1.772,"2",3.685,347.5,2,5,65.15,0.2414,7,null,"LGc mGc"]
["TCMDC-124776","",null,"Cc1ccc(cc1)n2c3c(cc(s3)C(=O)NCCN)c(n2)c4ccccc4",null,1.65,2.168,3.105,376.5,2,5,72.94,0.2,6,null,"LGc mGc"]
["TCMDC-137274","",null,"CC(C)CCNCc1ccc(c(c1)I)OCc2cccc(c2)COc3ccc(cc3I)CNCCC(C)C",null,-1.096,4.487,6.704,740.5,2,4,42.52,0.4,16,null,"LGc mGc"]
["TCMDC-137442","",null,"CCCOc1ccc2c(c1)CCN=C2/C=C/C=C/C",null,1.914,4.567,4.567,255.4,0,2,21.59,0.25,5,null,"LGc mGc"]
["TCMDC-139659","",null,"CC(Cc1ccc(CNC(=O)c2ccc(CC(C)NCCc3cccc(Cl)c3)cc2)cc1)NCCc1cccc(Cl)c1",null,-1.21,4.049,7.594,602.6,3,4,53.16,0.3556,16,null,"LGc mGc"]
["TCMDC-138958","",null,"CC1(CC(CC(N1)(C)C)NCCCCCCCOc2ccc(cc2)OCc3ccccc3)C",null,1.141,2.42,6.238,452.7,2,4,42.52,0.3714,13,null,"LGc mGc"]
["PBI.125","",null,"FC1=C(F)C=C(N=C2N3C(N[C@@H](C)C4=CC=CC=C4Cl)=CC(C(F)(F)F)=C2C#N)C3=C1",null,-0.9726,3.73,5.592,450.8,1,4,53.12,0.1471,5,null,"LGc mGc"]
["TCMDC-140592","",null,"CC(C)CNCc1cccc(c1)c2cccc(c2)CN(CCN(C)C)C(=O)Nc3ccccc3",null,1.889,2.895,5.317,458.6,2,5,47.61,0.3611,13,null,"LGc mGc"]
["MMV666597","",null,"CCCCCCc1cc2C=C(C(=Nc3ccccc3C)Oc2cc1O)c4nc5ccccc5[nH]4",null,-0.04394,7.336,7.336,451.6,2,5,74.41,0.1842,7,null,"LGc mGc"]
["MMV666604","",null,"CCOC(=O)C1=C(C)N=C2SC(=Cc3ccccc3O)C(=O)N2C1c4ccc(OC)c5ccccc45",null,-0.6364,4.931,4.931,500.6,1,7,90.12,0.15,6,null,"LGc mGc"]
["SJ000030569","",null,"CCOc1ccc(cc1)N(C(C)=O)C1=C(C(=O)c2ccccc2C1=O)N1CCOCC1",null,1.605,2.725,2.725,420.5,0,7,76.15,0.1765,6,null,"LGc mGc"]
["TCMDC-123885","",null,"c1ccnc(c1)c2csc(n2)Nc3ccc(cn3)Cl",null,2.01,2.562,2.562,288.8,1,4,50.7,0.1429,3,null,"LGc mGc"]
["TCMDC-137631","",null,"COc1ccc(c2c1cccc2)CNCCCCCCNCc3ccc(c4c3cccc4)OC",null,-0.1481,3.173,6.216,456.6,2,4,42.52,0.3514,13,null,"LGc mGc"]
["TCMDC-132860","",null,"c1cc(cc(c1)c2cccc(c2)c3[nH]c4ccc(cc4n3)F)CNCCN5CCNCC5",null,2.732,2.643,3.641,429.5,3,5,55.98,0.1944,7,null,"LGc mGc"]
["TCMDC-134991","",null,"CC(C)(C)c1ccc(cc1)CNC(=O)COc2ccc(cc2N(=O)=O)c3nnc(o3)Nc4ccc(cc4)CNC(=O)OC(C)(C)C",null,-0.8296,4.886,4.886,630.7,3,13,173.4,0.3265,16,null,"LGc mGc"]
["TCMDC-139648","",null,"CC(Cc1ccc(CNC(=O)NCc2ccc(CC(C)NCCc3cccc(Cl)c3)cc2)cc1)NCCc1cccc(Cl)c1",null,-1.451,3.936,7.473,631.7,4,5,65.19,0.383,18,null,"LGc mGc"]
["NCGC00016602","Benperidol",null,"Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)N3c4ccccc4NC3=O",null,1.932,2.219,3.475,381.4,1,5,58.1,0.1935,6,null,"LGc mGc"]
["NCGC00073294","QUINOCIDUM",null,"CC(N)CCCNc1cc(cc2cccnc12)OC",null,3.814,1.022,1.636,259.3,2,4,60.17,0.3,6,null,"LGc mGc"]
["NCGC00015755","NIMUSTINE",null,"Nc1nc(C)ncc1CNC(=O)N(CCCl)N=O",null,2.425,-0.2661,0.3899,272.7,2,8,113.6,0.3889,7,null,"LGc mGc"]
["NCGC00025349","R(-)-APOMORPHINE",null,"Oc3ccc2C[C@@H]1c4c(CCN1C)cccc4c2c3O",null,3.413,1.544,2.366,267.3,2,3,43.7,0,0,null,"LGc mGc"]
["NCGC00095172","SECURININE",null,"O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]4CCCCN34",null,4.407,0.3875,1.184,217.3,0,3,29.54,0,0,null,"LGc mGc"]
["TCMDC-136727","",null,"Cc1cc(OCCN2CCCCC2)ccc1NC(=O)c1cccc2c1ncn(Cc1ccc(Cl)cc1)c2=O",null,0.1392,4.4,5.603,531,1,7,76.46,0.2143,9,null,"LGc mGc"]
["TCMDC-132295","",null,"COc1ccc(cc1c2ccc(c(c2)S(=O)(=O)NCCN3CCCC3)OC)CNCc4ccc(cc4)F",null,1.813,2.558,4.134,527.7,2,7,79.9,0.3,12,null,"LGc mGc"]
["TCMDC-137255","",null,"CCc1cc(c(c(c1)COc2ccc(cc2I)CNCCC(C)C)OCc3ccccc3)COc4ccc(cc4I)CNCCC(C)C",null,-2.188,5.398,7.984,874.7,2,5,51.75,0.3922,20,null,"LGc mGc"]
["AV45","",null,"BrC1=CC=C(C2=CC=C(CNCCCN(C)C)O2)C(Cl)=C1",null,2.769,2.138,4.25,371.7,1,3,28.41,0.3182,7,null,"LGc mGc"]
["MMV665785","",null,"CC(C)(C)c1ccc(O)c(CNC2CCCCC2)c1",null,1.91,1.283,4.601,261.4,2,2,32.26,0.2,4,null,"LGc mGc"]
["TCMDC-132045","",null,"CCc1c(ccc(c1OC)OC)CCNCCCCCCNCCc2ccc(cc2)Br",null,0.8578,2.27,6.001,491.5,2,4,42.52,0.5,16,null,"LGc mGc"]
["TCMDC-134432","",null,"CCc1ccc(cc1)CN2CCC(C2)CNC(=O)c3cc(cs3)c4cccc(c4)F",null,0.8533,4.058,4.87,422.6,1,3,32.34,0.2424,8,null,"LGc mGc"]
["TCMDC-138334","",null,"Cc1nc(no1)c2cccc(c2)Nc3ccnc4c3ccc(c4)c5nccs5",null,0.4389,4.298,4.298,385.4,1,6,76.73,0.125,4,null,"LGc mGc"]
["TCMDC-137795","",null,"COc1cc2ccccc2c(c1OC)CNCCCCCCNCc3c4ccccc4cc(c3OC)OC",null,-0.009251,3.012,5.652,516.7,2,6,60.98,0.3659,15,null,"LGc mGc"]
["TCMDC-141446","",null,"c1ccc2c(c1)CC(C2)NCc3ccc(cc3)c4ccc(cc4)CN(CC5CCCCN5)C(=O)CC6CCCC6",null,1.236,3.432,6.257,535.8,2,4,44.37,0.2444,11,null,"LGc mGc"]
["TCMDC-138493","",null,"CN(C)CCNCc1cccc(c1)c2ccc3c(ccnc3c2)Nc4ccc(cc4)Oc5ccccn5",null,0.3652,3.649,4.798,489.6,2,6,62.31,0.2439,10,null,"LGc mGc"]
["NCGC00106055","",null,"Cc1cccc2nc(c(Nc3ccccc3)n12)c1ccccn1",null,1.318,3.412,3.412,300.4,1,4,42.22,0.1154,3,null,"LGc mGc"]
["PP42","",null,"CS(=O)(=O)c1ccc(cc1)c1ccc2ncc3NC(=O)N(c4cc(ccc4)C(F)(F)F)c3c2c1",null,-0.2751,3.949,3.949,483.5,1,6,84.82,0.1053,4,null,"LGc mGc"]
["TCMDC-140554","",null,"CC(C)CNCc1cccc(c1)c2cccc(c2)CN(CCCN3CCN(CC3)C)C(=O)CCC4CCCC4",null,3.051,"3",5.146,532.8,1,5,38.82,0.3571,15,null,"LGc mGc"]
["MMV1030799","",null,"CCCn1c(NC(=O)c2ccc3ccccc3n2)nc4ccccc14",null,1.391,3.183,3.183,330.4,1,5,59.81,0.1786,5,null,"LGc mGc"]
["TCMDC-141450","",null,"c1ccc(cc1)OCC(=O)N(Cc2ccc(cc2)c3ccc(cc3)CNC4Cc5ccccc5C4)C6CCNCC6",null,1.036,3.311,5.614,545.7,2,5,53.6,0.2391,11,null,"LGc mGc"]
["KS52","",null,"N#CC1=C(C2CCCCC2)C=C(NCCNCC)N3C1=NC4=C3C=CC=C4",null,1.505,2.109,4.101,361.5,2,5,65.15,0.2333,7,null,"LGc mGc"]
["TCMDC-133932","",null,"c1cc(ccc1CN2CCC(CC2)CCN3CCCCC3)c4ccc(s4)c5[nH]c6ccc(cc6n5)F",null,1.775,4.457,6.159,502.7,1,4,35.16,0.1707,7,null,"LGc mGc"]
["TCMDC-140544","",null,"CN1CCN(CC1)CCCN(Cc2cccc(c2)c3ccc(cc3)CNC4CCCC4)C(=O)/C=C/c5ccccc5",null,2.596,2.962,5.015,550.8,1,5,38.82,0.2889,13,null,"LGc mGc"]
["MMV000760","",null,"Oc1c(CN2CCN(CC2)c3ccccc3F)cc(Br)c4cccnc14",null,1.594,3.246,4.284,416.3,1,4,39.6,0.1034,3,null,"LGc mGc"]
["GNF-Pf-1014","",null,"c1cc2cccnc2c(c1)Nc3c(cc(c4c3nccc4)N(=O)=O)N(=O)=O",null,-0.2025,2.918,2.918,361.3,1,9,129.4,0.1333,4,null,"LGc mGc"]
["GNF-Pf-4323","",null,"O=C(NC1=NC(=CS1)C2=CC=CC=N2)C3=CC=C(OC4=CC=C(C=C4)C(=O)NC5=NC(=CS5)C6=CC=CC=N6)C=C3",null,-0.688,4.06,4.06,576.6,2,9,119,0.2174,10,null,"LGc mGc"]
["GP42","",null,"Fc1ccc(cc1)CN1Cc2cc3OCN(Cc3cc2OC1)Cc1ccc(F)cc1",null,1.644,3.707,3.931,408.4,0,4,24.94,0.1176,4,null,"LGc mGc"]
["GNF-Pf-3085","",null,"S=C(NN=CC=NNC(=S)NC1=CC=CC=C1)NC2=CC=CC=C2",null,0.9496,2.637,2.637,356.5,4,6,72.84,0.36,9,null,"LGc mGc"]
["GNF-Pf-149","",null,"c1cc2cccnc2c(c1)Sc3c(cc(cc3N(=O)=O)C(F)(F)F)N(=O)=O",null,-0.6361,4.619,4.619,395.3,0,7,104.5,0.1724,5,null,"LGc mGc"]
["GNF-Pf-4517","",null,"CC(=NNC(N)=S)C(C)=NNC(N)=S",null,3.458,0.476,0.476,232.3,4,6,100.8,0.3846,5,null,"LGc mGc"]
["GNF-Pf-783","",null,"Cc1cccc(c1)c2nc3cc(ccc3o2)NC(=O)c4ccc(o4)N(=O)=O",null,0.9398,3.929,3.929,363.3,1,8,114.1,0.1667,5,null,"LGc mGc"]
["MMV1019989","",null,"CCc1ccc(cc1)C(NCc2nc(N)nc(n2)N(C)C)C(C)C",null,1.519,1.729,3.858,328.5,2,6,79.96,0.28,7,null,"LGc mGc"]
["GNF-Pf-1329","",null,"Cc1ccc(cc1Br)c2nc3cc(ccc3o2)NC(=O)c4ccc(o4)N(=O)=O",null,0.6754,4.511,4.511,442.2,1,8,114.1,0.1613,5,null,"LGc mGc"]
["GNF-Pf-2740","",null,"c1ccc2c(c1)cccc2c3nc4cc(ccc4o3)NC(=O)c5ccc(o5)N(=O)=O",null,0.2499,4.473,4.473,399.4,1,8,114.1,0.1471,5,null,"LGc mGc"]
["GNF-Pf-1005","",null,"NC(=O)CN1CC(O)CC1=O",null,6.233,-1.914,-1.914,158.2,2,5,83.63,0.1818,2,null,"LGc mGc"]
["GP83","",null,"Nc1ncc(cc1c1cnc(cc1)C(F)(F)F)c1ccc(cc1)S(C)(=O)=O",null,0.8186,2.704,2.591,393.4,1,5,85.94,0.1379,4,null,"LGc mGc"]
["DDD01062588","",null,"CC(C)(C)C1=CN2CCCC(CNCC3=CC=CC=N3)C2=N1",null,2.136,0.6422,3.063,298.4,1,4,42.74,0.2083,5,null,"LGc mGc"]
["GNF-Pf-1696","",null,"c1cc(ccc1c2nc3cc(ccc3o2)NC(=O)c4ccc(o4)N(=O)=O)I",null,0.5886,4.1,4.1,475.2,1,8,114.1,0.1667,5,null,"LGc mGc"]
["GNF-Pf-5369","",null,"CN1C(=O)N(C)C2(N=C3SC4=C(N3NC12C5=CC=CC=C5)C(=O)C6=CC=CC=C6C4=O)C7=CC=CC=C7",null,0.8195,1.459,2.369,507.6,1,8,85.32,0.04651,2,null,"LGc mGc"]
["GNF-Pf-2434","",null,"C1=CC=C2N=C3C(N=NC4=CC=CC=C34)=NC2=C1",null,1.501,3.196,3.196,232.2,0,4,51.56,0,0,null,"LGc mGc"]
["GNF-Pf-1416","",null,"c1cc(c(cc1Nc2c(nc3cc(ccc3n2)N(=O)=O)Nc4ccc(c(c4)Cl)Cl)Cl)Cl",null,-2.168,6.349,6.349,495.1,2,7,95.66,0.1471,5,null,"LGc mGc"]
["GNF-Pf-5458","",null,"CC1(C)C2CCC(C2)C1(C)NC(=S)NN=CC3=CC=CC=N3",null,1.015,3.834,3.834,316.5,2,4,49.31,0.2083,5,null,"LGc mGc"]
["GNF-Pf-1947","",null,"CC[n+]1c2cc(ccc2oc1C=CC=C3N(c4cc(ccc4O3)c5ccccc5)CC)c6ccccc6",null,-1.379,4.251,7.222,485.6,0,4,29.49,0.1429,6,null,"LGc mGc"]
["GNF-Pf-5371","",null,"COC1=CC=C(C=C1)C(OCCS(=O)(=O)CCO)(C2=CC=CC=C2)C3=CC=C(OC)C=C3",null,1.097,3.112,3.112,456.6,1,6,82.06,0.3235,11,null,"LGc mGc"]
["GNF-Pf-3542","",null,"c1ccc(c(c1)c2nc3cc(ccc3o2)NC(=O)c4ccc(o4)N(=O)=O)F",null,0.7378,3.626,3.626,367.3,1,8,114.1,0.1667,5,null,"LGc mGc"]
["GNF-Pf-1484","",null,"O=C1C2=CC=CC=C2C3=NC4=CC(C#N)=C(C=C4N=C13)C#N",null,-0.1212,3.315,3.315,282.3,0,5,90.43,0.08,2,null,"LGc mGc"]
["GP69","",null,"c1ccc2c(c1)ncn2CC3CCN(CC3)C(=O)c4ccc(o4)N(=O)=O",null,1.889,2.349,2.349,354.4,0,8,97.09,0.1724,5,null,"LGc mGc"]
["GNF-Pf-4637","",null,"CC1CCN(CC1)C2=CC(C)=NC(=N2)N3N=C(C)C=C3C",null,1.862,1.279,3.197,285.4,0,5,46.84,0.08696,2,null,"LGc mGc"]
["GP37","",null,"c1cc(ccc1Nc2c(nc3cc(ccc3n2)N(=O)=O)Nc4ccc(cc4)F)F",null,-1.08,4.653,4.653,393.3,2,7,95.66,0.1563,5,null,"LGc mGc"]
["GNF-Pf-5349","",null,"S=C(NN=CC1=CC=CC=N1)NC2CC3CC2C=C3",null,2.183,2.336,2.336,272.4,2,4,49.31,0.2381,5,null,"LGc mGc"]
["BRD-K87640608-001-01-8","",null,"CCc1csc(n1)N1[C@H](CO)[C@@H]([C@@H]1CNC)c1ccccc1",null,3.1,1.341,3.079,317.4,2,4,48.39,0.25,6,null,"LGc mGc"]
["anazolene sodium","anazolene sodium",null,"c1ccc(cc1)Nc2ccc(c3c2c(ccc3)S(=O)(=O)O)N=Nc4cc(cc5c4c(cc(c5)S(=O)(=O)O)O)S(=O)(=O)O",null,2.874,0.8326,3.062,629.6,5,13,220.1,0.1522,7,null,"LGc mGc"]
["DDD01254473","",null,"CCN1C=CN=C1CN1CCC2=C(NC=N2)C1C1=CC=C(CC)C=N1",null,3.024,0.8778,2.606,336.4,1,6,62.63,0.1786,5,null,"LGc mGc"]
["GNF-Pf-2145","",null,"c1ccc2c(c1)[nH]c(n2)C(=CC=Cc3ccc(o3)N(=O)=O)C#N",null,1.555,2.879,2.879,306.3,1,7,111.4,0.2,5,null,"LGc mGc"]
["GP63","",null,"Cc1ccc(cc1)Nc1cc(C)nc(n1)Nc1ccc(cc1)NC(=O)C1=Cc2ccccc2OC1=O",null,-0.6123,5.143,5.143,477.5,3,8,109.2,0.175,7,null,"LGc mGc"]
["GP16","",null,"Cc1ccc2nc(c(n2c1)CSc3ccccn3=O)c4ccccc4",null,-0.201,4.106,4.106,347.4,0,4,42.76,0.1429,4,null,"LGc mGc"]
["GP35","",null,"Clc1nc(Cl)n(n1)C(Cn1nc(Cl)nc1Cl)S(=O)(=O)c1ccc(C)cc1",null,1.357,3.397,3.397,456.1,0,8,95.56,0.1786,5,null,"LGc mGc"]
["GNF-Pf-188","",null,"c1cc(oc1C=CC=C2C(=O)NC(=N)S2)N(=O)=O",null,2.662,-0.2029,0.8021,265.2,2,7,111.9,0.1579,3,null,"LGc mGc"]
["GP27","",null,"NCCCNCCOc1ccc(cc1)c1ccccc1",null,3.524,0.6871,2.319,270.4,2,3,47.28,0.381,8,null,"LGc mGc"]
["GNF-Pf-2090","",null,"COc1ccc(cc1)c2cnnc(n2)NN=Cc3ccc(o3)N(=O)=O",null,0.9662,2.333,2.333,340.3,1,10,131.3,0.2222,6,null,"LGc mGc"]
["GP8","",null,"CC1(C)C2CC1C(CC2)CCN1CCC2(CC1)C(=O)N(CN2c1ccccc1)CCCNCc1ccccc1",null,1.369,3.117,5.201,528.8,1,5,38.82,0.2273,10,null,"LGc mGc"]
["GNF-Pf-5611","",null,"CC1=CC=C2C=CC3=CC=C(C)N=C3C2=N1",null,2.03,2.762,2.762,208.3,0,2,25.78,0,0,null,"LGc mGc"]
["GNF-Pf-2960","",null,"c1ccc2c(c1)ccc3c2c[n+]4ccccc4c3",null,0.9051,2.187,4.932,230.3,0,1,4.1,0,0,null,"LGc mGc"]
["GP38","",null,"[O-][N+](=O)c1ccc(Sc2nnc[NH]2)c2nonc12",null,"","","","",null,null,"","",null,null,"LGc mGc"]
["MMV1581373","KAE609 analog",null,"C[C@H]1CC2=C([C@]3(N1)C4=C(C=CC(=C4)Cl)NC3=O)NC5=CC(=C(C=C25)F)Cl",null,1.103,2.682,3.719,390.2,3,4,56.92,0,0,null,"LGc mGc"]
["DDD01057018","",null,"CC1=CC=CC(CN2CCCC2C2=CC=CC(NC3=NC=CS3)=N2)=C1",null,2.002,2.853,3.458,350.5,1,4,41.05,0.1786,5,null,"LGc mGc"]
["GP59","",null,"CC1(C)CC(CC(C)(C)N1)N1Cc2cc(Cl)c3cccnc3c2OC1",null,3.228,2.345,3.498,359.9,1,4,37.39,0.03571,1,null,"LGc mGc"]
["GP51","",null,"Clc1ccc(cc1)C(c1ccc2cccnc2c1O)N1CCN(CC1)CCO",null,2.661,2.762,3.003,397.9,2,5,59.83,0.1613,5,null,"LGc mGc"]
["MMV643121","M5717 (DDD107498)",null,"O=C(NCCN1CCCC1)c1cc(nc2ccc(F)cc12)c1ccc(cc1)CN1CCOCC1",null,2.337,3.101,3.318,462.6,1,6,57.7,0.2105,8,null,"LGc mGc"]
["DDD107498","M5717",null,"O=C(NCCN1CCCC1)c1cc(nc2ccc(F)cc12)c1ccc(cc1)CN1CCOCC1",null,2.337,3.101,3.318,462.6,1,6,57.7,0.2105,8,null,"LGc mGc"]
["GNF-Pf-1500","",null,"CCCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]12C)C(=O)CCl",null,0.6698,3.571,3.571,479,0,5,77.51,0.1667,6,null,"LGc mGc"]
["GP43","",null,"O=S1(=O)C=C(Sc2nc3ccccc3s2)c2ccccc21",null,0.3744,3.022,3.022,331.4,0,3,47.03,0.08333,2,null,"LGc mGc"]
["GP73","",null,"Cn1nnnc1Sc1ncnc2sccc21",null,2.689,1.637,1.637,250.3,0,6,69.38,0.1111,2,null,"LGc mGc"]
["GP31","",null,"Fc1ccc(cc1)C1=NN=C2c3cc(OC)c(OC)cc3N(C=C21)Cc1ccccc1OC",null,0.3871,5.064,5.064,443.5,0,6,58.4,0.1622,6,null,"LGc mGc"]
["GP71","",null,"O=C(/C=C/c1ccco1)Nc1ccc(Nc2cc(C)nc(n2)N2CCCC2)cc1",null,0.8582,2.334,3.808,389.5,2,7,83.29,0.2188,7,null,"LGc mGc"]
["GP22","",null,"CC1CC(C)(C)Nc2ccc(OC(=O)c3ccco3)cc12",null,2.774,2.315,3.636,285.3,1,4,51.47,0.1304,3,null,"LGc mGc"]
["MMV1037162","",null,"CCNC(=O)C(C)Nc1nc(nc2sc(C)c(C)c12)c3cccnc3",null,1.597,1.773,3.052,355.5,2,6,79.8,0.2222,6,null,"LGc mGc"]
["BRD-K69682028-019-01-6","",null,"Fc1cccc(CN2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(\\C=C\\c3ccccc3)cc2)c1",null,2.232,3.551,4.859,384.5,1,2,15.27,0.1515,5,null,"LGc mGc"]
["GP41","",null,"Clc1cc(CN2CCOCC2)c(O)c2ncccc12",null,3.317,1.641,2.666,278.7,1,4,45.59,0.09524,2,null,"LGc mGc"]
["GP25","",null,"CC1CC(C)(C)Nc2ccc(OC(=O)c3cccs3)cc12",null,2.442,2.589,4.182,301.4,1,3,38.33,0.1304,3,null,"LGc mGc"]
["GNF-Pf-3948","",null,"O=C1NC(=O)C2=CC=C3C4=NC5=CC(=CC=C5N4C(=O)C6=CC=C1C2=C36)C#N",null,0.6182,2.343,2.343,364.3,1,7,104.3,0.0303,1,null,"LGc mGc"]
["GP13","",null,"Clc1ccc(cc1)C(O)C1CCN(CCCN2CCC(CC2)C(O)c2ccc(Cl)cc2)CC1",null,3.008,3.407,4.164,491.5,2,4,46.94,0.2222,8,null,"LGc mGc"]
["GP34","",null,"Cc1cc(ncc1)Nc1nc(cs1)c1ccccn1",null,2.524,2.235,2.235,268.3,1,4,50.7,0.1429,3,null,"LGc mGc"]
["GP70","",null,"O=C(Nc1nc(cs1)c1ccccn1)Nc1ccc2OCOc2c1",null,1.475,2.754,2.754,340.4,2,7,85.37,0.1852,5,null,"LGc mGc"]
["GP60","",null,"O=S(=O)(Cc1ccccc1)c1oc(nc1S(=O)(=O)c1ccccc1)C1CCC(C)CC1",null,0.9206,4.258,4.258,459.6,0,6,94.31,0.1765,6,null,"LGc mGc"]
["GNF-Pf-78","",null,"CC1=C(C(=O)NCC2=CC=CN=C2)C3=C(O1)C(=O)C4=CC=CC=C4C3=O",null,0.2974,2.626,2.626,346.3,1,6,89.27,0.1379,4,null,"LGc mGc"]
["GNF-Pf-4432","",null,"FC(F)(F)C1=CC=CC(NC2=CC(=O)C3=CC=CC=C3C2=O)=C1",null,0.6177,3.889,3.889,317.3,1,3,46.17,0.12,3,null,"LGc mGc"]
["GP53","",null,"Clc1cccc(c1)COc1ccc(CNCC2CCNCC2)cc1OC",null,3.072,1.87,3.706,374.9,2,4,42.52,0.2857,8,null,"LGc mGc"]
["GP30","",null,"O=C(OCC)N1CCN(CC1)C(c1c2ccccc2n(O)c1c1ccccc1)c1ccccn1",null,1.326,3.505,3.663,456.5,1,7,70.83,0.1842,7,null,"LGc mGc"]
["GP17","",null,"COc1ccc(cc1OC)CN1Cc2cc(Cl)c3cccnc3c2OC1",null,1.748,3.327,3.345,370.8,0,5,43.82,0.1379,4,null,"LGc mGc"]
["GP11","",null,"Clc1cc(c(OC)cc1N)C(=O)NCC1CCN(CC2(O)CCN(CC3=CCC4CC3C4(C)C)CC2)CC1",null,2.351,2.817,3.726,545.2,3,7,91.06,0.2143,9,null,"LGc mGc"]
["GNF-Pf-107","",null,"COC1=CN=C(N=C1NC(C)C)C2=CC=CC=N2",null,3.354,1.047,2.031,244.3,1,5,59.93,0.2105,4,null,"LGc mGc"]
["GP46","",null,"CCC(NC)C(=O)NC1C(=O)N2C(CCC2CCC1CCNCc1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1",null,1.256,2.376,4.339,609.8,4,8,102.6,0.3061,15,null,"LGc mGc"]
["GP78","",null,"Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc54)cc3)cc2)nc(N)n1",null,-0.5345,3.537,3.787,461.5,4,8,117.8,0.1795,7,null,"LGc mGc"]
["GP56","",null,"Cc1ccc(cc1Cl)c1ccc(CNCC2CCNCC2)o1",null,2.994,1.935,3.64,318.8,2,3,37.2,0.2083,5,null,"LGc mGc"]
["GP5","",null,"Oc1ccc(cc1)Nc1ccccc1CNCCCCN1CCN(CC1)c1ccc(F)cc1",null,1.586,2.851,4.493,448.6,3,5,50.77,0.2778,10,null,"LGc mGc"]
["GNF-Pf-1153","",null,"Cc1cc(nc2c1cc(cc2)NC(=O)c3ccc(o3)N(=O)=O)N4CCC(CC4)C",null,0.5378,3.109,3.476,394.4,1,8,104.2,0.1563,5,null,"LGc mGc"]
["GP6","",null,"CC1(C)C2CC1C(CCN1CCC(N)CC1)CC2",null,4.509,0.685,3.221,250.4,1,2,29.26,0.15,3,null,"LGc mGc"]
["GP74","",null,"Cc1c2c(nc(nc2sc1C)c1cccnc1)NC1CC1",null,1.575,1.988,3.592,296.4,1,4,50.7,0.125,3,null,"LGc mGc"]
["GNF-Pf-4133","",null,"CN(C)CCNC1=CC(=NC2=CC=CC=C12)C3=CC=C4C=CC=CC4=C3",null,1.366,3.215,4.73,341.4,1,3,28.16,0.1724,5,null,"LGc mGc"]
["BRD-K25161260-019-01-1","",null,"Cc1cccc(c1)c2ccc(cc2)[C@H]3[C@H]4CN(C[C@@H]3N4)C(=O)CN(C)C",null,4.279,1.462,3.01,349.5,1,4,35.58,0.1724,5,null,"LGc mGc"]
["GP72","",null,"CCN(CC)CCN1Cc2cc(Cl)c3cccnc3c2OC1",null,3.117,2.314,3.546,319.8,0,4,28.6,0.2083,5,null,"LGc mGc"]
["GP2","",null,"O=S(=O)(c1ccc(s1)S(=O)(=O)NCc1ccccn1)c1ncc(cc1Cl)C(F)(F)F",null,1.192,2.552,2.552,497.9,1,7,106.1,0.2188,7,null,"LGc mGc"]
["MMV1029203","",null,"CNC(=O)CNc1nc(nc2scc(c3ccccc3)c12)c4ccccn4",null,1.31,2.371,2.823,375.4,2,6,79.8,0.2,6,null,"LGc mGc"]
["GP20","",null,"Clc1cc2CN(COc2c2ncccc21)CCc1ccccc1",null,1.166,3.516,3.905,324.8,0,3,25.36,0.1154,3,null,"LGc mGc"]
["GP1","",null,"c1cc(cc(c1)NC(=O)OCCSc2ccc(c3c2non3)N(=O)=O)C(F)(F)F",null,0.6313,3.853,3.853,428.3,1,9,123.1,0.2903,9,null,"LGc mGc"]
["GP49","",null,"Cc1cc(NC(=S)NC(C)C23CC4CC(CC(C2)C4)C3)c(OC)cc1",null,0.05683,5.193,5.193,358.5,2,3,33.29,0.2143,6,null,"LGc mGc"]
["GP57","",null,"O=S(=O)(c1oc(nc1C#N)c1ccccc1)N1CCCCC1",null,1.566,2.312,2.312,317.4,0,6,87.2,0.1667,4,null,"LGc mGc"]
["GP4","",null,"COc1ccccc1CNCCN1CC(c2ccccc2)N(CCNCc2ccccc2OC)CC1c1ccccc1",null,1.654,3.54,4.999,564.8,2,6,49,0.3043,14,null,"LGc mGc"]
["GP26","",null,"CC(CC)c1ccc(cc1)NC(=S)Nc1ccn(n1)C12CC3CC(CC(C3)C1)C2",null,-0.3557,5.2,5.2,408.6,2,4,41.88,0.2121,7,null,"LGc mGc"]
["GNF-Pf-109","",null,"CC1=CC=C(O)C(=C1)C(=O)C2=CNC(=C2)C3=NC4=CC=CC=C4N3",null,0.5824,3.583,3.583,317.3,3,5,81.77,0.1111,3,null,"LGc mGc"]
["GP19","",null,"Clc1cc2CN(COc2c2ncccc21)Cc1cccnc1",null,1.831,2.63,2.523,311.8,0,4,38.25,0.08,2,null,"LGc mGc"]
["GP47","",null,"CC(CC)S(=O)(=O)c1oc(nc1S(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1",null,0.6061,3.611,3.611,441.5,0,6,94.31,0.1935,6,null,"LGc mGc"]
["GP28","",null,"O=S(C)(=O)c1nc(cc(n1)C(F)(F)F)c1ccc(F)cc1",null,1.25,3.501,3.501,320.3,0,4,59.92,0.1364,3,null,"LGc mGc"]
["GP7","",null,"OCC(O)CN(C)CCCN1CN(c2ccccc2)C2(CCN(CC2)CCC2CCC3CC2C3(C)C)C1=O",null,3.39,1.727,3.278,526.8,2,7,70.49,0.2619,11,null,"LGc mGc"]
["BRD-K16971439-019-01-0","",null,"CS(=O)(=O)N1C[C@@H]2[C@@H]([C@H](C1)N2)c3ccc(cc3)c4ccccc4",null,2.862,1.452,2.293,328.4,1,4,49.41,0.1154,3,null,"LGc mGc"]
["GP3","",null,"O=C(OC)c1ccc2c(c1)n1CC(COc3ccccc3c1c2C1CCCCC1)N(CCCCCNC)CCN(C)C",null,2.352,2.941,6.493,574.8,1,7,58.97,0.2826,13,null,"LGc mGc"]
["GP54","",null,"N#Cc1nc(oc1S(=O)(=O)c1ccc(F)cc1)C(C)(C)C",null,0.9163,3.288,3.288,308.3,0,5,83.96,0.1818,4,null,"LGc mGc"]
["GP10","",null,"CCOc1ccc2ccccc2c1C(=O)NCC1CCN(CCC2CCC3CC2C3(C)C)CC1",null,0.9754,4.035,6.033,462.7,1,4,41.57,0.2368,9,null,"LGc mGc"]
["GNF-Pf-1319","",null,"CCC1=CC=C2NC(=O)C3(NN=C(S3)C4=CC=C(C)C=C4)C2=C1",null,1.795,3.131,3.131,323.4,2,4,53.49,0.07692,2,null,"LGc mGc"]
["GNF-Pf-5664","",null,"CC(C=NNC(N)=S)=NNC(N)=S",null,3.511,0.3487,0.3487,218.3,4,6,100.8,0.4167,5,null,"LGc mGc"]
["GP81","",null,"OC=1C(=O)c2ccccc2C2=NC(=O)C(C)(C)C=12",null,2.902,1.179,1.179,241.2,1,4,66.73,0,0,null,"LGc mGc"]
["GNF-Pf-2943","",null,"c1ccc(cc1)Nc2nc(nc(n2)NN=Cc3ccc(o3)N(=O)=O)Nc4ccccc4",null,0.09374,3.624,3.624,416.4,3,11,146.1,0.2353,8,null,"LGc mGc"]
["GP65","",null,"COc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1nc(C)cc(Nc2ccc(C)cc2)n1",null,-0.2216,4.719,4.719,454.5,4,8,100.2,0.2432,9,null,"LGc mGc"]
["GP36","",null,"Oc1cc2OCOc2cc1C(c1cccc(OC)c1O)N1CCOCC1",null,3.146,1.434,1.604,359.4,2,7,80.62,0.1379,4,null,"LGc mGc"]
["GP18","",null,"Clc1cc2CN(COc2c2ncccc21)CCOC",null,2.962,2.205,2.261,278.7,0,4,34.59,0.1429,3,null,"LGc mGc"]
["GP55","",null,"Cc1ccc(s1)c1nc(nc(c1)C(F)(F)F)S(=O)(=O)CC",null,1.137,4.105,4.105,336.4,0,4,59.92,0.1818,4,null,"LGc mGc"]
["GNF-Pf-1950","",null,"CC1=C(C(=O)NC2CCS(=O)(=O)C2)C3=C(O1)C(=O)C4=CC=CC=C4C3=O",null,0.6984,1.979,1.979,373.4,1,7,110.5,0.1034,3,null,"LGc mGc"]
["GP62","",null,"CC(C)CC(=O)Nc1ccc(cc1)Nc1nc(C)cc(Nc2ccc(C)cc2)n1",null,0.801,4.297,4.297,389.5,3,6,78.94,0.2581,8,null,"LGc mGc"]
["GNF-Pf-136","",null,"COC1=CN=C(N=C1N2CCCC2)C3=CC=CC=N3",null,3.492,1.52,1.974,256.3,0,5,51.14,0.1429,3,null,"LGc mGc"]
["GNF-Pf-279","",null,"COC(=O)C1=C(OC)C(=O)OC12C=CC(=O)C=C2",null,3.57,0.09106,0.09106,250.2,0,6,78.9,0.1579,3,null,"LGc mGc"]
["GP14","",null,"Oc1ccc(cc1)c1n2CCCc3cccc(c32)c1CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1",null,0.4364,5.106,7.029,556.7,1,4,37.63,0.1875,9,null,"LGc mGc"]
["GP39","",null,"Clc1cnc(Nc2nc(cs2)c2ccccn2)cc1",null,2.01,2.562,2.562,288.8,1,4,50.7,0.1429,3,null,"LGc mGc"]
["GP45","",null,"CCC(N)C(=O)NC1C(=O)N2C(CCC2CCC1CCNCc1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1",null,1.188,2.191,4.034,595.8,4,8,116.6,0.2917,14,null,"LGc mGc"]
["GP48","",null,"Cc1ccc(cc1Cl)c1ccc(CNCCCN(C)C)o1",null,3.194,1.953,3.996,306.8,1,3,28.41,0.3182,7,null,"LGc mGc"]
["GNF-Pf-1611","",null,"CC1=C(C(=O)NCC2CCCO2)C3=C(O1)C(=O)C4=CC=CC=C4C3=O",null,1.025,2.708,2.708,339.3,1,6,85.61,0.1429,4,null,"LGc mGc"]
["MMV023985","",null,"COc1ccc(cc1OC)c2cnc3ccc(nn23)N4CCCC4",null,2.515,2.19,2.718,324.4,0,6,51.89,0.1481,4,null,"LGc mGc"]
["GP29","",null,"Clc1cc(CN2CCCC2)c(O)c2ncccc21",null,3.134,1.614,3.201,262.7,1,3,36.36,0.1,2,null,"LGc mGc"]
["GP64","",null,"Cc1cc(cc(C)c1)C(=O)Nc1ccc(cc1)Nc1nc(C)cc(Nc2ccc(OC)cc2)n1",null,-0.05877,4.906,4.906,453.5,3,7,88.17,0.2162,8,null,"LGc mGc"]
["GNF-Pf-5216","",null,"CCSC(=C(NC(=O)c1ccccc1)P(c2ccccc2)(c3ccccc3)c4ccccc4)Cl",null,1.014,6.763,6.763,504,1,2,29.1,0.2432,9,null,"LGc mGc"]
["GP58","",null,"FC(F)(F)c1ccc(cc1)C(c1c(C)[NH]c2ccccc12)N1CCCCC1",null,"","","","",null,null,"","",null,null,"LGc mGc"]
["GP33","",null,"CN1CCN(CC1)c1cc2[NH]c(nc2cc1)c1ccc2nc([NH]c2c1)c1ccc(OCC)cc1",null,2.243,3.881,4.101,452.6,2,7,73.07,0.1282,5,null,"LGc mGc"]
["GP44","",null,"Oc1ccc2NC(C)(C)C=C(C)c2c1",null,4.609,0.9835,2.21,189.3,2,2,32.26,0,0,null,"LGc mGc"]
["GP52","",null,"Clc1cc(c2ccc(CNCCN3CCNCC3)o2)c(Cl)cc1",null,3.737,2.137,2.882,354.3,2,4,40.44,0.24,6,null,"LGc mGc"]
["GP24","",null,"CC(C)OC(=O)CS(=O)c1ccc(cc1N(=O)=O)C(F)(F)F",null,2.134,2.767,2.767,339.3,0,6,89.19,0.3182,7,null,"LGc mGc"]
["MMV010576","",null,"COc1cc(ccc1O)c2cc(cnc2N)c3ccc(cc3)S(=O)(=O)C",null,1.273,1.702,1.706,370.4,2,6,102.5,0.1429,4,null,"LGc mGc"]
["GP82","",null,"COc1ccc(cc1)CN(Cc1ccc(OC)cc1)CC1CC2CCN1CC2c1cc(nc(n1)c1ccncc1)C(CC)CC",null,1.063,4.449,7.084,605.8,0,7,63.61,0.26,13,null,"LGc mGc"]
["GP61","",null,"COc1ccc(cc1)C(c1c(c2ccccc2)n(O)c2ccccc12)N1CCOCC1",null,1.33,3.989,4.194,414.5,1,5,46.86,0.1429,5,null,"LGc mGc"]
["BRD-K65395967-019-01-2","",null,"c1cc(ccc1C#N)c2ccc(cc2)[C@H]3[C@H]4CN(C[C@@H]3N4)C(=O)Nc5ccc6c(c5)OCO6",null,0.973,3.409,3.68,438.5,2,7,86.62,0.1579,6,null,"LGc mGc"]
["GP76","",null,"CN1CCC(NC(=O)c2ccc(Nc3nc4N(C5CCCC5)C(CC)C(=O)N(C)c4cn3)c(OC)c2)CC1",null,2.641,1.77,3.685,521.7,2,10,102.9,0.1905,8,null,"LGc mGc"]
["GP32","",null,"Nc1c2cc3CN(C)CCc3nc2sc1C(=O)Nc1nc2ccccc2s1",null,1.935,2.612,2.726,395.5,2,6,84.14,0.09677,3,null,"LGc mGc"]
["GNF-Pf-2727","",null,"ClCC(=O)NC1=CC=C(CN2CCCCC2)C=C1",null,4.291,1.449,2.147,266.8,1,3,32.34,0.2632,5,null,"LGc mGc"]
["GP21","",null,"O=C(/C(=C/c1ccncc1)n1cncn1)C(C)(C)C",null,3.09,1.566,1.566,256.3,0,5,60.67,0.2,4,null,"LGc mGc"]
["DDD01073292","",null,"CC1=CN2CCCC(CNCC3=CC4=CC=CC=C4OC3)C2=N1",null,2.343,1.077,3.272,309.4,1,4,39.08,0.1538,4,null,"LGc mGc"]
["GP80","",null,"O=C(NC(Cc1ccccc1)C(=O)NC(CC(C)C)Br(O)O)c1cnccn1",null,1.711,1.952,1.952,453.3,4,8,124.4,0.3793,11,null,"LGc mGc"]
["GNF-Pf-4272","",null,"O=C(NC1=CC=C(C=C1)C2=NC3=CC=C(C=C3N2)C4=NC5=CC=C(NC(=O)C6=CC=CC7=CC=CC=C67)C=C5N4)C8=CC=CC9=CC=CC=C89",null,-0.9403,5.9,5.9,648.7,4,8,115.6,0.1379,8,null,"LGc mGc"]
["GP67","",null,"O=S(=O)(N1CCCC1C(=O)Nc1nc2c3ccccc3SCc2s1)c1cccs1",null,0.5436,3.361,3.361,463.6,1,6,79.37,0.1515,5,null,"LGc mGc"]
["GP66","",null,"Cc1cc(nn1C)C(=O)NC1=NC2c3ccccc3SCC2S1",null,1.856,0.6882,2.28,344.5,1,5,59.28,0.1154,3,null,"LGc mGc"]
["GNF179","GNF179",null,"CC1(C2=NC(=C(N2CCN1C(=O)CN)NC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)F)C",null,1.864,2.326,3.001,427.9,2,6,76.18,0.1515,5,null,"LGc mGc"]
["GNF-Pf-4046","",null,"CC1=CC=C(NC(=O)ON=C2CCCC2)C=C1",null,2.454,2.642,2.642,232.3,1,4,50.69,0.2222,4,null,"LGc mGc"]
["MMV024443","",null,"CN(C(=O)c1cc2c(cccc2[nH]1)c3cncnc3)c4ccccc4",null,1.395,3.368,3.368,328.4,1,5,61.88,0.1429,4,null,"LGc mGc"]
["MMV019189","",null,"Cc1ccc2c(NC(=O)C23NN=C(S3)c4ccccc4)c1C",null,1.987,2.799,2.799,309.4,2,4,53.49,0.04,1,null,"LGc mGc"]
["MMV022478","",null,"Clc1cccc(c1)c2cnn3ccc(nc23)C(=O)Nc4ccc(cc4)N5CCNCC5",null,1.887,3.017,3.312,432.9,2,7,74.56,0.1429,5,null,"LGc mGc"]
["GNF-Pf-2288","",null,"CC(=O)N(C1=CC=CC(Cl)=C1)C2=C(N3CCOCC3)C(=O)C4=CC=CC=C4C2=O",null,1.552,2.908,2.908,410.9,0,6,66.92,0.125,4,null,"LGc mGc"]
["GNF-Pf-5675","",null,"COC(OC)C(C)=NNC(N)=S",null,5.258,0.2514,0.2514,191.3,2,5,68.87,0.4545,5,null,"LGc mGc"]
["GP50","",null,"O=C(/C(=C/c1ccc(Cl)cc1Cl)n1cncn1)C(C)C",null,2.106,3.461,3.461,310.2,0,4,47.78,0.1905,4,null,"LGc mGc"]
["MMV026356","",null,"CCn1ncc2c(NC3CCOCC3)c(CNC(=O)c4ccnn4C)c(C)nc12",null,2.434,0.8087,1.784,397.5,2,9,98.89,0.2188,7,null,"LGc mGc"]
["GP68","",null,"O=S(=O)(Cc1ccccc1)CCCC(=O)Nc1nc2c3ccccc3SCc2s1",null,0.646,3.531,3.531,444.6,1,5,76.13,0.25,8,null,"LGc mGc"]
["MMV023860","",null,"NS(=O)(=O)c1cccc(c1)c2ccc3ncc(nc3c2)N4CCOCC4",null,1.882,2.036,2.342,370.4,1,7,98.41,0.1034,3,null,"LGc mGc"]
["GNF-Pf-2153","",null,"COC1=CC=C(C=C1)S(=O)(=O)N=C2C=C(NC3=CC=C(O)C=C3)C(=O)C4=CC=CC=C24",null,0.3569,2.609,2.609,434.5,2,7,105.1,0.1471,5,null,"LGc mGc"]
["GNF-Pf-3997","",null,"CC1=CC(C)=NC(NC2=NC(C)=C3C=C(C)C(C)=CC3=N2)=N1",null,0.9515,4.539,4.539,293.4,1,5,63.59,0.08333,2,null,"LGc mGc"]
["MMV665852","NSC 35217",null,"Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl",null,0.4183,5.57,5.57,350,2,3,41.13,0.1905,4,null,"LGc mGc"]
["GNF-Pf-3195","",null,"COC1=CC2=NC(=NC(N)=C2C=C1OC)N3CCN(CC3)C4=NC(N)=C5C=C(OC)C(OC)=CC5=N4",null,1.262,2.769,2.65,492.5,2,12,147,0.15,6,null,"LGc mGc"]
["DDD01079164","",null,"CN1CCC(CC1)NCC(O)C1=CC=CC(OCC2=CC=CC=C2)=C1",null,3.753,1.075,2.722,340.5,2,4,44.73,0.2593,7,null,"LGc mGc"]
["TCMDC-132872","",null,"c1cc(cc(c1)c2[nH]c3ccc(cc3n2)C(F)(F)F)c4ccc(cc4)CNCCN5CCNCC5",null,2.21,3.119,4.243,479.5,3,5,55.98,0.2051,8,null,"ABS LGc mGc"]
["NCGC00163424","17-Allylamino-geldanamycin",null,"NC(=O)O[C@H]1C(C)=C[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)C(C)=CC=C[C@@H]1OC)C2=O",null,1.631,2.059,2.059,585.7,4,11,166.3,0.1628,7,null,"ABS LGc mGc"]
["DDD01079164","",null,"CN1CCC(CC1)NCC(O)C1=CC=CC(OCC2=CC=CC=C2)=C1",null,3.753,1.075,2.722,340.5,2,4,44.73,0.2593,7,null,"ABS LGc mGc"]
["MMV084940","",null,"C1(=NC(C)(Cc(cc(OC)c(OC)c2)c23)C)C3=NNC1=O",null,3.748,1.27,1.27,287.3,1,6,72.28,0.08696,2,null,"ABS LGc mGc"]
["TCMDC-132279","",null,"Cc1cc(ccc1S(=O)(=O)NCCN2CCCC2)c3cccc(c3)CNC4CCCC4",null,2.385,2.068,4.486,441.6,2,5,61.44,0.2647,9,null,"ABS LGc mGc"]
["TCMDC-137619","",null,"CCCCCCNC(=N)c1ccc(cc1)OCCCCCOc2ccc(cc2)C(=N)NCCCCCC",null,0.1038,2.973,6.238,508.7,4,6,90.22,0.5789,22,null,"ABS LGc mGc"]
["PP35","",null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2ccc(N)cc2)N(C)C1=O",null,-0.1968,3.687,4.482,434.4,1,5,65.84,0.08333,3,null,"ABS LGc mGc"]
["TCMDC-141633","",null,"CN(C)CCCNc1nccc(n1)N(C)c2ccc(cc2)NC(=O)Nc3cc(ccc3F)C(F)(F)F",null,0.5956,2.299,4.445,505.5,3,8,85.42,0.3158,12,null,"ABS LGc mGc"]
["TCMDC-140543","",null,"CN1CCN(CC1)CCCN(Cc2cccc(c2)c3cccc(c3)CNC4CCCC4)C(=O)/C=C/c5ccccc5",null,2.596,2.893,5.015,550.8,1,5,38.82,0.2889,13,null,"ABS LGc mGc"]
["KS41","",null,"ClC(C=C1)=CC=C1C2=C(C#N)C(N3C(NCCNCC)=C2)=NC4=C3C=CC=C4",null,1.017,3.055,4.065,389.9,2,5,65.15,0.2258,7,null,"ABS LGc mGc"]
["MMV000498","",null,"CCN(CC)c1cc(C)c2cc(NC(=O)c3cccc(OC)c3)ccc2n1",null,1.455,3.153,3.92,363.5,1,5,54.46,0.2414,7,null,"ABS LGc mGc"]
["TCMDC-137816","",null,"c1ccc2c(c1)ccc(c2CNCCCCCCNCc3c4ccccc4ccc3OCC(F)(F)F)OCC(F)(F)F",null,-0.9716,4.283,6.696,592.6,2,4,42.52,0.3778,17,null,"ABS LGc mGc"]
["TCMDC-132864","",null,"c1cc(cc(c1)c2ccc(cc2)c3[nH]c4ccc(cc4n3)C(F)(F)F)CNCCN5CCNCC5",null,2.21,3.119,4.243,479.5,3,5,55.98,0.2051,8,null,"ABS LGc mGc"]
["MMV1542001","",null,"O=C(NC(C)CNC(=O)C(O)C(C)(C)CO)c1cc(F)ccc1",null,3.243,0.6605,0.6605,326.4,4,6,98.66,0.3913,9,null,"ABS LGc mGc"]
["PP51","",null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2ccc(Cl)cc2)N(C)C1=O",null,-0.5328,5.456,5.456,453.8,0,4,39.82,0.08333,3,null,"ABS LGc mGc"]
["Sinefungin","Sinefungin",null,"NC1=NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](O)[C@@H](C[C@@H](N)CC[C@H](N)C(O)=O)O3",null,3.099,-2.45,-4.395,381.4,6,12,208.6,0.2414,7,null,"ABS LGc mGc"]
["PP11","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1ccc(N)nc1",null,-0.1285,3.501,3.238,421.4,2,6,89.59,0.08571,3,null,"ABS LGc mGc"]
["TCMDC-137797","",null,"COc1ccc2cc(ccc2c1)CNCCCCCCNCc3ccc4cc(ccc4c3)OC",null,-0.1481,2.922,6.216,456.6,2,4,42.52,0.3514,13,null,"ABS LGc mGc"]
["SJ000024933","",null,"Ic1cccc(c1)N(C1=C(C(=O)c2ccccc2C1=O)N(C)C)C(C)=O",null,1.343,3.022,3.022,460.3,0,5,57.69,0.1429,4,null,"ABS LGc mGc"]
["KS47","",null,"N#CC1=C(C2=CC=C(C(OC)=O)C=C2)C=C(NCCNCC)N3C1=NC4=C3C=CC=C4",null,1.23,2.037,3.537,413.5,2,7,91.45,0.2647,9,null,"ABS LGc mGc"]
["MMV000617","",null,"COc1ccc(cc1)C(O)(CCC(C)C)C(CN2CCOCC2)c3ccc(Cl)cc3",null,2.154,3.629,4.685,432,1,4,41.93,0.2813,9,null,"ABS LGc mGc"]
["PP57","",null,"FC(F)(F)c1ccc(cc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1ccc(N)nc1",null,-0.1285,3.507,3.238,421.4,2,6,89.59,0.08571,3,null,"ABS LGc mGc"]
["TCMDC-140546","",null,"CC(C)CNCc1ccc(cc1)c2ccc(cc2)CN(CCCN3CCN(CC3)C)C(=O)/C=C/c4ccccc4",null,2.754,3.142,4.813,538.8,1,5,38.82,0.3256,14,null,"ABS LGc mGc"]
["TCMDC-136216","",null,"c1ccc(cc1)CCn2c3c(cnc(c3nc2c4c(non4)N)c5ccccc5)OCCCN",null,2.03,2.711,2.417,455.5,2,9,130.9,0.2368,9,null,"ABS LGc mGc"]
["PP13","",null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2ccc(N)nc2)N(CC)C1=O",null,-0.1519,3.67,3.835,449.4,1,6,78.73,0.1081,4,null,"ABS LGc mGc"]
["NCGC00024246","Daunorubicinum",null,"CC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4",null,0.6649,0.4822,1.476,527.5,5,11,185.8,0.09524,4,null,"ABS LGc mGc"]
["NCGC00013216","Dimercaprol",null,"OCC(S)CS",null,"5",0.8,0.8,124.2,1,1,20.23,0.4,2,null,"ABS LGc mGc"]
["NCGC00093543","Sodium Taurocholate",null,"C[C@H](CCC(=O)NCC[S+](=O)(O)[O-])C1CCC2C1([C@H](CC3C2[C@@H](CC4C3(CC[C@H](C4)O)C)O)O)C",null,2.88,0.652,2.166,515.7,5,8,150.1,0.2105,8,null,"ABS LGc mGc"]
["TCMDC-139607","",null,"COc1ccc(cc1)CNC(=O)c2cnc3c(c2Nc4cccc(c4)NC(=O)c5ccc(c(c5)Cl)Cl)cccc3O",null,-1.311,5.306,5.306,587.5,4,8,112.6,0.2222,10,null,"ABS LGc mGc"]
["MMV665817","",null,"CC(C)(C)CC(C)(C)NCC(O)COc1ccc2CCCc2c1",null,2.985,2.106,3.706,319.5,2,3,41.49,0.3333,8,null,"ABS LGc mGc"]
["TCMDC-139652","",null,"c1ccc(cc1)Oc2ccc(cc2)NC(=O)N(CCN3CCCC3)Cc4ccc(cc4)c5ccc(cc5)CN6CCNCC6",null,2.074,3.996,5.02,589.8,2,7,60.08,0.2653,13,null,"ABS LGc mGc"]
["TCMDC-139805","",null,"CCOc1ccccc1CCNC(C)Cc1ccc(cc1)C(=O)Nc1ccc(CC(C)NCCc2cccc(Cl)c2)cc1",null,-1.329,3.95,7.532,598.2,3,5,62.39,0.3696,17,null,"ABS LGc mGc"]
["TCMDC-141552","",null,"CN1CCC(CC1)C(=O)N(Cc2ccc(cc2)c3ccc(cn3)CNCCc4ccccc4)C5CCN(CC5)Cc6ccccc6",null,1.976,3.325,4.92,615.8,1,6,51.71,0.2549,13,null,"ABS LGc mGc"]
["MMV637528","Itraconazole",null,"ClC1=C(C=CC(=C1)Cl)C6(OC(COC5=CC=C(N4CCN(C3=CC=C([N]2[C](=O)[N](C(CC)C)N=C2)C=C3)CC4)C=C5)CO6)C[N]7N=CN=C7",null,0.1119,4.494,4.795,705.6,0,12,104.7,0.2,11,null,"ABS LGc mGc"]
["TCMDC-138399","",null,"CN(C)CCNCc1ccc(o1)c2ccc3c(ccnc3c2)Nc4ccc(cc4)Oc5ccccc5",null,0.6117,3.676,5.326,478.6,2,6,62.56,0.25,10,null,"ABS LGc mGc"]
["TCMDC-137457","",null,"COc1cc(ccc1Cl)CCNC(=N)/C=C/c2ccc(cc2)Cl",null,1.277,2.698,4.715,349.3,2,3,45.11,0.2917,7,null,"ABS LGc mGc"]
["TCMDC-132294","",null,"COc1ccc(cc1c2ccc(cc2)S(=O)(=O)NCCN3CCCC3)CNCc4ccc(cc4)F",null,1.707,2.696,4.227,497.6,2,6,70.67,0.2895,11,null,"ABS LGc mGc"]
["PP53","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1ccc(F)cc1",null,-0.6171,4.829,4.829,423.4,1,4,50.68,0.08571,3,null,"ABS LGc mGc"]
["MMV665908","",null,"COc1ccc(cc1)N2CCN(CC2)C(CNC(=O)CC(C)(C)C)c3ccc4OCOc4c3",null,2.138,3.553,3.629,453.6,1,7,63.27,0.25,9,null,"ABS LGc mGc"]
["MMV403679","",null,"c1(c(cnn1c2cccc(C)c2)C(=O)N3)N=C3n4nc(C)cc4NC(=O)c5cc(cccc6)c6o5",null,0.5245,3.619,3.619,465.5,2,10,123.6,0.125,5,null,"ABS LGc mGc"]
["DDD01254473","",null,"CCN1C=CN=C1CN1CCC2=C(NC=N2)C1C1=CC=C(CC)C=N1",null,3.024,0.8778,2.606,336.4,1,6,62.63,0.1786,5,null,"ABS LGc mGc"]
["MMV007591","",null,"COc1ccc(cc1)C(=O)C(CCC(CNC(C)(C)C)C(=O)c2ccc(OC)cc2)CNC(C)(C)C",null,0.7266,2.206,4.677,496.7,2,6,76.66,0.4054,15,null,"ABS LGc mGc"]
["MMV1580482","URMC-099-C",null,"N2=C1[NH]C=C(C1=CC(=C2)C4=CC=C(CN3CCN(C)CC3)C=C4)C6=CC5=C([NH]C=C5)C=C6",null,2.463,3.63,3.883,421.5,2,5,50.95,0.1081,4,null,"ABS LGc mGc"]
["TCMDC-140555","",null,"CN1CCN(CC1)CCCN(Cc2cccc(c2)c3cccc(c3)CNC4CCCC4)C(=O)CCC5CCCC5",null,2.91,2.845,5.277,544.8,1,5,38.82,0.3182,14,null,"ABS LGc mGc"]
["PP60","",null,"Nc1ccc(cn1)c1cc2c(cc1)ncc1c2N(C(=O)N1C)c1ccc(C#N)cc1",null,0.1154,2.822,2.623,392.4,1,7,102.5,0.08824,3,null,"ABS LGc mGc"]
["MMV666116","",null,"Oc1ccccc1CN2CCC3(CCCN(Cc4ccccc4F)C3)C2",null,3.01,2.465,2.866,354.5,1,3,26.71,0.1379,4,null,"ABS LGc mGc"]
["TCMDC-137791","",null,"CCOc1ccc2ccccc2c1CNCCCCCCNCc3c4ccccc4ccc3OCC",null,-0.5433,3.609,6.995,484.7,2,4,42.52,0.3846,15,null,"ABS LGc mGc"]
["MMV396594","",null,"c12c(nc(c3ccc(OC)cc3)nc1N4CCN(C(=O)C5CCCCC5)CC4)sc(CCCC6)c26",null,0.9048,3.574,5.241,490.7,0,6,58.56,0.125,5,null,"ABS LGc mGc"]
["TCMDC-137802","",null,"c1cc(ccc1C2=NC3CCCCC3N2)OCCCCCOc4ccc(cc4)C5=NC6CCCCC6N5",null,0.3372,2.025,5.809,500.7,2,6,67.24,0.2381,10,null,"ABS LGc mGc"]
["MMV666060","",null,"COc1ccc(CN2CCCC(C2)C(=O)c3ccc(cc3)C(F)(F)F)c(O)c1",null,1.363,2.663,3.562,393.4,1,4,49.77,0.2,6,null,"ABS LGc mGc"]
["PP32","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1ccccc1",null,-0.1747,4.721,4.721,405.4,1,4,50.68,0.08824,3,null,"ABS LGc mGc"]
["TCMDC-140568","",null,"CN1CCN(CC1)CCCN(Cc2cccc(c2)c3ccc(cc3)CNCCc4ccccc4)C(=O)c5cccs5",null,2.11,3.157,4.978,566.8,1,5,38.82,0.3111,14,null,"ABS LGc mGc"]
["TCMDC-138218","",null,"COc1ccc2nc3cc(Cl)ccc3c(NCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1",null,-1.304,5.267,5.661,571.5,2,6,68.3,0.2,9,null,"ABS LGc mGc"]
["PP59","",null,"Nc1ccc(cn1)c1ccc2ncc3NC(=O)N(c4ccc(C#N)cc4)c3c2c1",null,0.06065,2.906,2.451,378.4,2,7,113.4,0.09091,3,null,"ABS LGc mGc"]
["MMV056726","",null,"COc1cc(SC)ccc1C(=O)N2CCCC(C)C2",null,2.744,2.853,2.853,279.4,0,3,29.54,0.2,4,null,"ABS LGc mGc"]
["HL23","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)c1cc(Cl)cnc1",null,-1.17,4.672,4.672,451.8,0,4,47.78,0.08333,3,null,"ABS LGc mGc"]
["NCGC00013217","2,3-DIMERCAPTOBUTANEDIOIC ACID, ARSENIC(3+)",null,"O=C(O)[C@@H](S)[C@H](S)C(O)=O",null,5.025,-3.035,0.5401,182.2,2,4,74.6,0.3333,3,null,"ABS LGc mGc"]
["NCGC00015693","Mitoxantrone dihydrochloride",null,"c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO",null,1.419,-0.4089,0.355,444.5,8,10,163.2,0.3529,12,null,"ABS LGc mGc"]
["NCGC00016373","Benzethonium chloride",null,"CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCC[N+](C)(C)Cc2ccccc2",null,1.872,2.977,6.327,412.6,0,3,18.46,0.3871,12,null,"ABS LGc mGc"]
["NCGC00091881","Toxaphene",null,"ClC2(Cl)C1(Cl)C(Cl)C(Cl)C2(Cl)C(=C)C1(CCl)CCl",null,1.077,4.367,4.367,411.8,0,0,0,0.1053,2,null,"ABS LGc mGc"]
["NCGC00095016","CLOFOCTOL",null,"Clc2cc(Cl)ccc2Cc1cc(ccc1O)C(C)(C)CC(C)(C)C",null,-1.146,7.284,7.284,365.3,1,1,20.23,0.2,5,null,"ABS LGc mGc"]
["NCGC00095170","OXICONAZOLE NITRATE",null,"c1cc(c(cc1Cl)Cl)CO/N=C(\\Cn2ccnc2)/c3ccc(cc3Cl)Cl",null,-0.1821,5.863,5.863,429.1,0,4,39.41,0.2143,6,null,"ABS LGc mGc"]
["NCGC00095256","QUININE ETHYL CARBONATE",null,"COc1cc2c(cc1)nccc2[C@@H](OC(=O)OCC)[C@@H]4C[C@@H]3CC[N@]4C[C@@H]3C=C",null,2.377,2.465,3.6,396.5,0,6,60.89,0.25,8,null,"ABS LGc mGc"]
["NCGC00163135","NIGULDIPINE",null,"CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(c3ccccc3)c4ccccc4)c5cccc(c5)N(=O)=O)C(=O)OC",null,-0.1468,3.511,4.989,609.7,1,9,113.7,0.2449,12,null,"ABS LGc mGc"]
["NCGC00164576","LOPINAVIR",null,"CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc3c(C)cccc3C)N4CCCNC4=O",null,0.0279,4.46,4.46,628.8,4,9,120,0.3469,17,null,"ABS LGc mGc"]
["NCGC00164639","Arsenic trioxide",null,"O1[As]2O[As]3O[As]1O[As](O2)O3",null,2.81,-2.605,-2.605,395.7,0,6,55.38,0,0,null,"ABS LGc mGc"]
["NCGC00166066","DIDECYL DIMETHYL AMMONIUM",null,"CCCCCCCCCC[N+](C)(C)CCCCCCCCCC",null,2.272,2.394,6.688,326.6,0,1,0,0.8182,18,null,"ABS LGc mGc"]
["NCGC00167430","TIOCONAZOLE",null,"Clc3sccc3COC(Cn1ccnc1)c2ccc(Cl)cc2Cl",null,0.4216,5.153,5.153,387.7,0,3,27.05,0.24,6,null,"ABS LGc mGc"]
["NCGC00167493","MANIDIPINE HYDROCHLORIDE",null,"CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(c3ccccc3)c4ccccc4)c5cccc(c5)N(=O)=O)C(=O)OC",null,1.679,3.611,5.208,610.7,1,10,116.9,0.2449,12,null,"ABS LGc mGc"]
["NCGC00167516","DESLORELIN ACETATE",null,"CC(=O)O.O=C1CC[C@H](N1)C(=O)N[C@@H](Cc2cncn2)C(=O)N[C@@H](Cc4cnc3ccccc34)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)N[C@H](Cc7cnc6ccccc67)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N8CCC[C@H]8C(=O)NCC",null,"","","","",null,null,"","",null,null,"ABS LGc mGc"]
["NCGC00181009","TIMEPIDIUM BROMIDE",null,"C[N+]1(CC(CC(=C(c2cccs2)c3cccs3)C1)OC)C",null,3.777,1.188,4.023,320.5,0,2,9.23,0.1304,3,null,"ABS LGc mGc"]
["NCGC00181150","BRYOSTATIN-1",null,"O=C(OC)\\C=C3\\C[C@H]4C[C@]1(O)O[C@@H](C[C@H](OC(C)=O)C1(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]2C\\C(=C/C(=O)OC)[C@H](OC(=O)\\C=C\\C=C\\CCC)[C@@](O)(O2)C(C)(C)C=C[C@@H](C3)O4)[C@@H](C)O",null,0.9813,2.438,2.438,905,4,17,240.1,0.194,13,null,"ABS LGc mGc"]
["NCGC00181356","OXAPIUM IODIDE",null,"C[N+]1(CCCCC1)CC2COC(O2)(c3ccccc3)C4CCCCC4",null,3.197,1.558,3.845,344.5,0,3,18.46,0.1429,4,null,"ABS LGc mGc"]
["NCGC00093828","PD 169316",null,"c1cc(ccc1c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4)N(=O)=O",null,-0.2261,4.01,4.01,360.3,1,6,87.39,0.1333,4,null,"ABS LGc mGc"]
["NCGC00093889","(-)-Physostigmine",null,"CNC(=O)OC1=CC2=C(C=C1)N(C)[C@H]3N(C)CC[C@@]23C",null,4.184,0.9533,1.443,275.3,1,5,44.81,0.1364,3,null,"ABS LGc mGc"]
["NCGC00181122","LAURYL ISOQUINOLINIUMBROMIDE",null,"CCCCCCCCCCCC[n+]1ccc2ccccc2c1",null,0.3869,2.733,7.201,298.5,0,1,3.88,0.4783,11,null,"ABS LGc mGc"]
["HL29","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)c1cncnc1",null,-0.6866,4.522,4.522,418.4,0,5,60.67,0.08571,3,null,"ABS LGc mGc"]
["MMV019266","",null,"Cc1sc2ncnc(Sc3nc4ccccc4[nH]3)c2c1C",null,0.7531,4.192,4.192,312.4,1,4,54.46,0.08333,2,null,"ABS LGc mGc"]
["PP52","",null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2ccc(Cl)cc2)N(CC)C1=O",null,-0.6644,5.761,5.761,467.9,0,4,39.82,0.1081,4,null,"ABS LGc mGc"]
["TCMDC-142218","",null,"COc1ccc2c(NN=Cc3ccc(OC)c4ccccc34)cc(C)nc2c1",null,0.1019,4.272,4.272,371.4,1,5,55.74,0.1613,5,null,"ABS LGc mGc"]
["TCMDC-137984","",null,"CC(C)(C)c1ccc(cc1)c2[nH]c3ccc4c(c3n2)c(nc(n4)N)N",null,0.9381,2.281,3.723,332.4,3,6,106.5,0.07143,2,null,"ABS LGc mGc"]
["MMV000442","",null,"CC(C)(C)c1ccc2OCN(Cc3ccc(Cl)cc3)Cc2c1",null,1.037,3.968,4.86,315.8,0,2,12.47,0.125,3,null,"ABS LGc mGc"]
["MMV666026","",null,"COc1ccc(cc1)c2cc3C(=O)c4ccccc4c3nn2",null,0.4091,3.339,3.339,288.3,0,4,52.08,0.08,2,null,"ABS LGc mGc"]
["TCMDC-139798","",null,"CC(CCCC(=O)Nc1ccc(CC(C)NCCc2cccc(Cl)c2)cc1)NCCc1cccc(Cl)c1",null,-0.3829,3.655,6.954,540.6,3,4,53.16,0.4103,16,null,"ABS LGc mGc"]
["10-Phenylurea","10-Phenylurea",null,"O=C(Nc1ccccc1)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,1.915,2.821,3.366,471.6,1,8,72.5,0.1026,4,null,"ABS LGc mGc"]
["Phenylurea","Phenylurea",null,"CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)N5CCN(CC5)C(=O)Nc6ccccc6)C",null,1.915,2.821,3.366,471.6,1,8,72.5,0.1026,4,null,"ABS LGc mGc"]
["TCMDC-140483","",null,"CC(C)CNCc1cccc(c1)c2cccc(c2)CNCCCN3CCN(CC3)C",null,3.432,1.672,3.603,408.6,2,4,30.54,0.3438,11,null,"ABS LGc mGc"]
["HL39","",null,"CS(=O)(=O)c1ccc(cc1)c1cc2c(cc1)ncc1C=CC(=O)N(c3cc(ccc3)C(F)(F)F)c12",null,-0.8893,4.48,4.48,494.5,0,5,69.03,0.1026,4,null,"ABS LGc mGc"]
["Artemiside","Artemiside",null,"CC1CCC2C(C)C(OC3OC4(C)CCC1C32OO4)N1CCSCC1",null,2.976,2.176,2.77,369.5,0,5,40.16,0.03448,1,null,"ABS LGc mGc"]
["TCMDC-131819","",null,"CCN(CC)C(NCCCCCCNC(=NC(=N)NCc1ccc(Cl)cc1Cl)N(CC)CC)=NC(=N)NCc1ccc(Cl)cc1Cl",null,0.1362,3.07,3.66,714.6,6,10,127,0.4894,23,null,"ABS LGc mGc"]
["TCMDC-139606","",null,"CC(C)CCNC(=O)c1cnc2c(c1Nc3cccc(c3)NC(=O)c4ccc(cc4)F)cccc2O",null,-0.4966,4.486,4.486,486.5,4,7,103.3,0.2564,10,null,"ABS LGc mGc"]
["Artemisox","Artemisox",null,"O=S1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C42OO3",null,3.23,1.7,1.921,385.5,0,6,57.23,0.03333,1,null,"ABS LGc mGc"]
["HL40","",null,"CC(=O)c1cccc(c1)c1cc2c(cc1)ncc1C=CC(=O)N(c3cc(ccc3)C(F)(F)F)c12",null,-1.384,4.894,4.894,458.4,0,4,51.96,0.1053,4,null,"ABS LGc mGc"]
["TCMDC-138172","",null,"CC(=O)c1ccc2nc[nH]c(=O)c2c1",null,3.469,0.3176,0.3176,188.2,1,4,62.82,0.06667,1,null,"ABS LGc mGc"]
["AV26","",null,"ClC1=CC(C2=CC=CC=C2)=CC=C1C3=CC=C(CNCC4CCNCC4)O3",null,1.954,3.133,4.64,380.9,2,3,37.2,0.2,6,null,"ABS LGc mGc"]
["DDD01255740","",null,"CCOc1ccc2ccccc2c1CNCC1CCNCC1",null,3.008,1.269,3.394,298.4,2,3,33.29,0.25,6,null,"ABS LGc mGc"]
["TCMDC-132862","",null,"c1cc(ccc1CNCCN2CCNCC2)c3ccc(s3)c4[nH]c5ccc(cc5n4)C(F)(F)F",null,2.233,3.079,4.155,485.6,3,5,55.98,0.2105,8,null,"ABS LGc mGc"]
["NCGC00016016","Triamterene",null,"Nc2nc(N)nc1nc(N)c(nc12)c3ccccc3",null,1.792,1.39,0.9801,253.3,3,7,129.6,0.04762,1,null,"ABS LGc mGc"]
["NCGC00164548","Danofloxacin mesylate",null,"CN5C[C@@H]4C[C@H]5CN4c1cc2N(C=C(C(=O)O)C(=O)c2cc1F)C3CC3",null,2.186,-0.09901,1.589,357.4,1,6,65.78,0.1,3,null,"ABS LGc mGc"]
["NCGC00093648","Brefeldin A from Penicillium brefeldianum",null,"C[C@H]1CCC/C=C/C2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1",null,3.318,1.85,1.85,280.4,2,4,66.76,0,0,null,"ABS LGc mGc"]
["GM50","",null,"ClC1=C(Cl)C=C(N=C2N3C(NCC4=CC(F)=CC=C4)=CC(C(F)(F)F)=C2C#N)C3=C1",null,-0.5773,4.042,5.729,453.2,1,4,53.12,0.1515,5,null,"ABS LGc mGc"]
["TCMDC-139559","",null,"c1cc(cc(c1)NC(=O)Nc2ccc(cc2)c3csc(n3)NC(=N)N)c4csc(n4)NC(=N)N",null,1.262,1.986,2.139,492.6,8,11,190.7,0.2703,10,null,"ABS LGc mGc"]
["MMV023860","",null,"NS(=O)(=O)c1cccc(c1)c2ccc3ncc(nc3c2)N4CCOCC4",null,1.882,2.036,2.342,370.4,1,7,98.41,0.1034,3,null,"ABS LGc mGc"]
["AV8","",null,"C1(C2=CC=C(CNCC3CCNCC3)O2)=CC=CC=C1",null,3.778,0.9759,2.686,270.4,2,3,37.2,0.2273,5,null,"ABS LGc mGc"]
["PP62","",null,"Nc1ccc(cn1)c1cc2c(cc1)ncc1c2N(C(=O)N1C)c1cccc(OC)c1",null,0.3763,2.878,2.724,397.4,1,7,87.96,0.08824,3,null,"ABS LGc mGc"]
["MMV000787","",null,"CCCOCc1cc(CN2CCN(CC2)c3cccc(Cl)c3)c(O)c4ncccc14",null,1.276,3.762,4.26,426,1,5,48.83,0.2121,7,null,"ABS LGc mGc"]
["MMV019918","",null,"Clc1cc(Br)ccc1c2oc(CNCC3CCNCC3)cc2",null,2.594,2.124,3.901,383.7,2,3,37.2,0.2083,5,null,"ABS LGc mGc"]
["TCMDC-137615","",null,"CC(C)CCNC(=N)Nc1ccc(OCCCOc2ccc(NC(=N)NCCC(C)C)cc2)cc1",null,1.424,2.336,3.737,482.7,6,8,114.3,0.5,18,null,"ABS LGc mGc"]
["NCGC00127017","",null,"CC(C)(C)OC(=O)N1CCC(CC1)c1c(cnn1c1ccccc1)C(=O)NCCN1CCC(Cc2ccccc2)CC1",null,1.262,3.508,5.367,571.8,1,8,79.7,0.2609,12,null,"ABS LGc mGc"]
["TCMDC-131811","",null,"Clc1ccc(NC(=N)N=C(NCCCCCCNC(=NC(=N)Nc2ccc(Cl)cc2)N2CCCCC2)N2CCCCC2)cc1",null,0.5482,2.712,3.426,641.7,6,10,127,0.3617,17,null,"ABS LGc mGc"]
["TCMDC-132251","",null,"COc1ccc(cc1c2ccc(c(c2)S(=O)(=O)NCCN3CCCC3)OC)CNC4Cc5ccccc5C4",null,1.881,2.518,4.608,535.7,2,7,79.9,0.2619,11,null,"ABS LGc mGc"]
["Barasertib (AZD1152-HQPA)","Barasertib (AZD1152-HQPA)",null,"CCN(CCOP(O)(O)=O)CCCOC1=CC2=C(C(NC3=CC(CC(NC4=CC(F)=CC=C4)=O)=NN3)=NC=N2)C=C1",null,1.598,0.8697,2.739,587.5,5,13,174.8,0.3636,16,null,"ABS LGc mGc"]
["PP43","",null,"CS(=O)(=O)c1ccc(cc1)c1cc2c(cc1)ncc1c2N(C(=O)N1C)c1cc(ccc1)C(F)(F)F",null,-0.2257,4.237,4.237,497.5,0,6,73.96,0.1026,4,null,"ABS LGc mGc"]
["MMV665909","",null,"Brc1ccccc1C(=O)Nc2nc(cs2)c3ccccn3",null,1.464,3.302,3.302,360.2,1,4,54.88,0.1739,4,null,"ABS LGc mGc"]
["MMV688763","",null,"CNc1nnc(SC2=C(Cl)C(=O)N(N=C2)c3ccccc3)s1",null,1.618,2.242,2.241,351.8,1,6,72.7,0.1667,4,null,"ABS LGc mGc"]
["MMV019127","",null,"CCN(Cc1ccccc1)C2CCN(Cc3cc(Br)ccc3O)CC2",null,3.299,2.474,4.714,403.4,1,3,26.71,0.2222,6,null,"ABS LGc mGc"]
["GM45","",null,"CC(C=C1)=CC=C1CNC2=CC(C(F)(F)F)=C(C#N)C3=NC4=CC(Cl)=C(Cl)C=C4N32",null,-0.2222,4.284,6.134,449.3,1,4,53.12,0.1515,5,null,"ABS LGc mGc"]
["TCMDC-137827","",null,"COc1c2ccccc2c(c(c1OC)OC)CNCCCCCCNCc3c4ccccc4c(c(c3OC)OC)OC",null,0.2373,3.207,4.976,576.7,2,8,79.44,0.3778,17,null,"ABS LGc mGc"]
["TCMDC-132056","",null,"CCc1c(ccc(c1OC)OC)CCNCCc2cccc(c2)CCNCCc3ccc(c(c3CC)OC)OC",null,0.6366,2.575,6.097,548.8,2,6,60.98,0.4286,18,null,"ABS LGc mGc"]
["RH16","",null,"O=S(=O)(N1C(=O)C(C)C2CCC(C)C3CCC4(C)OOC32C1O4)c1cccs1",null,1.075,3.188,3.188,427.5,0,7,82.14,0.0625,2,null,"ABS LGc mGc"]
["MMV666692","",null,"CCCCCCc1cc2C=C(C(=O)Oc2cc1O)c3csc(C=Cc4ccccc4)n3",null,0.07042,6.534,6.534,431.5,1,4,63.33,0.2353,8,null,"ABS LGc mGc"]
["TCMDC-131821","",null,"CCCCN(CCCC)C(NCCCCCCNC(=NC(=N)NCc1ccc(Cl)c(Cl)c1)N(CCCC)CCCC)=NC(=N)NCc1ccc(Cl)c(Cl)c1",null,-0.6476,4.128,4.752,826.8,6,10,127,0.5636,31,null,"ABS LGc mGc"]
["TCMDC-138676","",null,"COc1cc2C(=O)OC(C(C)C=C)c2c(OC)c1",null,2.901,2.354,2.354,248.3,0,4,44.76,0.2105,4,null,"ABS LGc mGc"]
["MMV010576","",null,"COc1cc(ccc1O)c2cc(cnc2N)c3ccc(cc3)S(=O)(=O)C",null,1.273,1.702,1.706,370.4,2,6,102.5,0.1429,4,null,"ABS LGc mGc"]
["TCMDC-138015","",null,"CCCCCCCCN1CCN(CC1)CCCCCCNc2c3ccccc3nc4c2cccc4",null,2.022,3.718,6.413,474.7,1,4,31.4,0.3947,15,null,"ABS LGc mGc"]
["MMV688766","",null,"COc1ccc(c(O)c1)c2onc(c2c3ccc(Cl)cc3)C(F)(F)F",null,1.304,4.636,4.636,369.7,1,4,55.49,0.1481,4,null,"ABS LGc mGc"]
["TCMDC-124805","",null,"FC(F)(F)c1ccc(CC2CCN(CC2)C(=O)c2ccc(o2)N(=O)=O)cc1",null,0.6479,3.848,3.848,382.3,0,6,79.27,0.2069,6,null,"ABS LGc mGc"]
["TCMDC-125802","",null,"O=N(=O)c1ccc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1",null,0.09374,3.624,3.624,416.4,3,11,146.1,0.2353,8,null,"ABS LGc mGc"]
["TCMDC-141785","",null,"O=C(N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1)Nc1cccc(Oc2ccccc2)c1",null,1.782,3.421,5.228,528.7,2,7,66.07,0.3023,13,null,"ABS LGc mGc"]
["TCMDC-124174","",null,"CCCCCOc1ccc(cc1)C(C(CCC(CN2CCCCCC2)C(c3ccc(cc3)OCCCCC)O)CN4CCCCCC4)O",null,2.031,4.066,6.542,665,2,6,65.4,0.4118,21,null,"ABS LGc mGc"]
["GM42","",null,"FC(C=C1)=CC=C1CNC2=CC(C(F)(F)F)=C(C#N)C3=NC4=CC(Cl)=C(Cl)C=C4N32",null,-0.5773,4.059,5.729,453.2,1,4,53.12,0.1515,5,null,"ABS LGc mGc"]
["MMV670815","",null,"CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)c5nnn[nH]5",null,1.235,0.8066,2.423,417.4,1,9,118.8,0.1176,4,null,"ABS LGc mGc"]
["MMV689835","",null,"Fc1cc(CCC(=O)NC(C)CNC(=O)C(O)C(C)(C)CO)ccc1",null,3.16,1.043,1.043,354.4,4,6,98.66,0.44,11,null,"ABS LGc mGc"]
["MMV000621","",null,"CCCCCCC(O)(C(CN1CCOCC1)c2ccccc2)c3ccc(F)cc3",null,1.988,3.303,4.944,399.5,1,3,32.7,0.3226,10,null,"ABS LGc mGc"]
["PP54","",null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2ccc(F)cc2)N(C)C1=O",null,-0.5839,5.103,5.103,437.4,0,4,39.82,0.08333,3,null,"ABS LGc mGc"]
["MMV396595","",null,"n12c(cc(C(C)(C)C)n1)nc(CCN3Cc4ccccc4OCC)c(C3)c2O",null,1.423,2.197,3.928,380.5,1,6,62.89,0.1613,5,null,"ABS LGc mGc"]
["NCGC00095101","TANNIC ACID",null,"OC1=CC(=CC(O)=C1O)C(=O)OC1=CC(=CC(O)=C1O)C(=O)OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1",null,2.68,2.109,2.109,1701,25,46,778,0.2348,31,null,"ABS LGc mGc"]
["NCGC00167586","PIROCTONE OLAMINE",null,"Cc1cc(n(c(=O)c1)O)CC(C)CC(C)(C)C",null,2.016,2.92,2.92,237.3,1,3,42.23,0.2353,4,null,"ABS LGc mGc"]
["NCGC00167963","DIPHENOXYLATE HYDROCHLORIDE",null,"CCOC(=O)C1(CCN(CC1)CCC(C#N)(c2ccccc2)c3ccccc3)c4ccccc4",null,0.2554,2.772,5.217,452.6,0,4,53.33,0.2703,10,null,"ABS LGc mGc"]
["NCGC00181104","DITHIAZANINE IODIDE",null,"CC[n+]1c2ccccc2sc1C=CC=CC=C3N(c4ccccc4S3)CC",null,-0.288,2.692,5.633,391.6,0,2,7.12,0.1667,5,null,"ABS LGc mGc"]
["NCGC00093935","Flupirtine maleate",null,"CCOC(=O)Nc1ccc(nc1N)NCc2ccc(cc2)F",null,1.873,1.523,1.431,304.3,3,6,89.27,0.3043,7,null,"ABS LGc mGc"]
["NCGC00094339","SNC80",null,"CCN(CC)C(=O)C1=CC=C(C=C1)[C@@H](N2C[C@H](C)N(CC=C)C[C@H]2C)C3=CC=CC(=C3)OC",null,3.341,2.632,4.5,449.6,0,5,36.02,0.2857,10,null,"ABS LGc mGc"]
["MMV007906","",null,"CCCCOc1ccc(cc1)C(=O)Nc2cc(C)on2",null,2.315,3.195,3.195,274.3,1,5,64.36,0.3333,7,null,"ABS LGc mGc"]
["MMV000648","",null,"COc1ccccc1CNC(=O)C2C(N(CC(C)C)C(=O)c3ccccc23)c4cccs4",null,0.3818,4.241,4.241,448.6,1,5,58.64,0.2286,8,null,"ABS LGc mGc"]
["NCGC00015819","PROPAFENONE",null,"CCCNCC(O)COC1=C(C=CC=C1)C(=O)CCC2=CC=CC=C2",null,2.237,1.635,3.338,341.4,2,4,58.56,0.4231,11,null,"ABS LGc mGc"]
["MMV019721","",null,"CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc3nc(C)sc3c2",null,0.7575,3.794,3.794,438,1,6,79.37,0.2333,7,null,"ABS LGc mGc"]
["TCMDC-137483","",null,"CCCCCC(c1ccc(cc1)OCCOc2ccc(cc2)C(CCCCC)NCC=C)NCC=C",null,0.3695,3.478,6.934,492.7,2,4,42.52,0.5676,21,null,"ABS LGc mGc"]
["HL36","",null,"FC(F)(F)c1cc(ccc1)N1c2c3cc(ccc3ncc2C=CC1=O)c1cc2ccsc2cc1",null,-1.574,6.129,6.129,472.5,0,3,34.89,0.07692,3,null,"ABS LGc mGc"]
["DDD107498","M5717",null,"O=C(NCCN1CCCC1)c1cc(nc2ccc(F)cc12)c1ccc(cc1)CN1CCOCC1",null,2.337,3.101,3.318,462.6,1,6,57.7,0.2105,8,null,"ABS LGc mGc"]
["TCMDC-132863","",null,"c1cc(cc(c1)c2[nH]c3ccc(cc3n2)F)c4ccc(cc4)CNCCN5CCNCC5",null,2.732,2.69,3.641,429.5,3,5,55.98,0.1944,7,null,"ABS LGc mGc"]
["TCMDC-135397","",null,"COc1cc(ccc1OCCN2CCCC2)NC(=O)c3c(cc(s3)c4ccc(cc4)Cl)NC(=O)c5cccnc5",null,0.764,4.25,4.71,577.1,2,8,92.79,0.2727,12,null,"ABS LGc mGc"]
["FH1t","",null,"O=C(NOCCCCCC(=O)NO)c1ccco1",null,3.51,-0.2664,1.083,256.3,3,7,100.8,0.5556,10,null,"ABS LGc mGc"]
["MMV1593541","",null,"Nc1cc(nc2ccc(Nc3cc(nc(N)n3)c4ccccc4)cc12)c5ccc(F)cc5",null,-1.172,4.231,3.944,422.5,3,6,102.7,0.1111,4,null,"ABS LGc mGc"]
["PP28","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1ccc2[NH]cnc2c1",null,0.258,4.123,4.123,445.4,2,6,79.36,0.07895,3,null,"ABS LGc mGc"]
["NCGC00127015","",null,"CC(C)(C)OC(=O)N1CCC(CC1)c1n(ncc1C(=O)NCCN1CCOCC1)c1ccccc1",null,2.899,2.233,2.803,483.6,1,9,88.93,0.2632,10,null,"ABS LGc mGc"]
["MMV001230","",null,"CCOc1cccc2sc(nc12)N(Cc3cccnc3)C(=O)C4CCCCC4",null,1.154,4.269,4.269,395.5,0,5,55.32,0.2258,7,null,"ABS LGc mGc"]
["TCMDC-139799","",null,"CC(CCCCC(=O)Nc1ccc(CC(C)NCCc2cccc(Cl)c2)cc1)NCCc1cccc(Cl)c1",null,-0.5187,3.845,7.263,554.6,3,4,53.16,0.425,17,null,"ABS LGc mGc"]
["MMV884787","",null,"Fc1ccccc1CCC(=O)NC(C)CNC(=O)C(O)C(C)(C)CO",null,3.16,1.043,1.043,354.4,4,6,98.66,0.44,11,null,"ABS LGc mGc"]
["MMV008474","",null,"CCN1CCN(CC1)c2c(cnc3cc(OC)c(OC)cc23)C(=O)c4ccccc4",null,1.739,2.893,3.281,405.5,0,6,54.9,0.1818,6,null,"ABS LGc mGc"]
["MMV1634391","",null,"O=C(NC1=C[N](C)C(=C1)C(=O)NC2=C[N](C)C(=C2)C(=O)NCCN3CCOCC3)C6=CC=C(\\C=C\\C5=CC4=CC=CC=C4N=C5)C=C6",null,1.506,3.225,3.268,631.7,3,11,122.5,0.25,13,null,"ABS LGc mGc"]
["TCMDC-135496","",null,"CC(C)N1CCN(CC1)C(CN2CCN(CC2)CCCOc3cc4ccccc4cc3OC)c5ccc(cc5)F",null,2.661,3.532,4.571,548.7,0,6,31.42,0.25,11,null,"ABS LGc mGc"]
["TCMDC-140136","",null,"c1cc(c(cc1/C=C/C(=O)N2CCC(CC2)CCN3CCC(CC3)c4c[nH]c5c4ccnc5)Cl)Cl",null,1.774,3.503,5.141,511.5,1,5,52.23,0.1795,7,null,"ABS LGc mGc"]
["TCMDC-137953","",null,"COc1ccc2c(c1)ccc(c2OC)CNCCCCCCNCc3ccc4cc(ccc4c3OC)OC",null,-0.009251,2.9,5.652,516.7,2,6,60.98,0.3659,15,null,"ABS LGc mGc"]
["PP23","",null,"CC(=O)Nc1ccc(cn1)c1cc2c(cc1)ncc1c2N(C(=O)N1C)c1cc(ccc1)C(F)(F)F",null,-0.09486,3.485,3.485,477.4,1,7,81.81,0.1282,5,null,"ABS LGc mGc"]
["MI-463","",null,"CC1=C(C=CC2=C1C=C(N2)C#N)CN3CCC(CC3)NC4=C5C=C(SC5=NC=N4)CC(F)(F)F",null,0.6452,3.37,5.386,484.5,2,6,80.63,0.1842,7,null,"ABS LGc mGc"]
["TCMDC-141931","",null,"Cc1c(cccc1NC(=O)Nc2ccc(cc2)c3ccccc3)Cn4c(=O)c(c(cn4)N5CCC(CC5)N)Cl",null,-0.1775,3.606,4.437,543.1,3,8,105.3,0.186,8,null,"ABS LGc mGc"]
["TCMDC-139844","",null,"CC(Cc1ccc(cc1)COc2ccc(cc2)CC(CO)NCCc3cccc(c3)Cl)NCCc4cccc(c4)Cl",null,-0.9339,3.893,7.434,591.6,3,4,53.52,0.3636,16,null,"ABS LGc mGc"]
["MMV666061","",null,"COc1cccc(O)c1CN2CCC3(CCCN(Cc4ccc(F)cc4)C3)C2",null,3.042,2.504,2.671,384.5,1,4,35.94,0.1613,5,null,"ABS LGc mGc"]
["HL22","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)c1cc(C)cnc1",null,-0.906,4.615,4.615,431.4,0,4,47.78,0.08333,3,null,"ABS LGc mGc"]
["HL35","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)c1ccc2[NH]ccc2c1",null,-1.03,5.431,5.431,455.4,1,4,50.68,0.07692,3,null,"ABS LGc mGc"]
["MMV000003","Artemether",null,"CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3",null,2.063,2.935,2.935,298.4,0,5,46.15,0.04167,1,null,"ABS LGc mGc"]
["MMV019189","",null,"Cc1ccc2c(NC(=O)C23NN=C(S3)c4ccccc4)c1C",null,1.987,2.799,2.799,309.4,2,4,53.49,0.04,1,null,"ABS LGc mGc"]
["SJ000032718","",null,"CCCCOc1ccc(cc1)N(C(C)=O)C1=C(C(=O)c2ccccc2C1=O)N1CCCCC1",null,0.4095,4.363,4.363,446.5,0,6,66.92,0.2222,8,null,"ABS LGc mGc"]
["GM44","",null,"ClC1=C(Cl)C=C(N=C2N3C(NCC4=NC=CC=C4)=CC(C(F)(F)F)=C2C#N)C3=C1",null,0.02925,3.563,4.636,436.2,1,5,66.01,0.1563,5,null,"ABS LGc mGc"]
["TCMDC-138677","",null,"COc1cc2C(=O)OC(CC=C)c2c(OC)c1",null,3.045,2.183,2.183,234.2,0,4,44.76,0.2222,4,null,"ABS LGc mGc"]
["MMV666108","",null,"Clc1ccc(cc1)C2(CN3CCC(CC3)NC(=O)CCc4occc4)CCC2",null,1.962,2.682,4.28,400.9,1,4,45.48,0.2581,8,null,"ABS LGc mGc"]
["PP14","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1cccnc1",null,-0.0243,3.743,3.743,406.4,1,5,63.57,0.08824,3,null,"ABS LGc mGc"]
["PP18","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1ccc(C)nc1",null,-0.188,4.109,4.109,420.4,1,5,63.57,0.08571,3,null,"ABS LGc mGc"]
["NCGC00181085","MYRISTYL-GAMMA-PICOLINIUM CHLORIDE",null,"CCCCCCCCCCCCCC[n+]1ccc(cc1)C",null,0.8082,2.354,7.029,290.5,0,1,3.88,0.619,13,null,"ABS LGc mGc"]
["NCGC00016372","Roxarsone",null,"c1cc(c(cc1[As](=O)(O)O)N(=O)=O)O",null,2.915,0.7241,0.7241,263,3,7,123.6,0.1429,2,null,"ABS LGc mGc"]
["NCGC00094996","ALEXIDINE HYDROCHLORIDE",null,"CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC",null,2.185,1.747,2.666,508.8,10,10,167.6,0.7714,27,null,"ABS LGc mGc"]
["TCMDC-123865","",null,"COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1",null,1.262,2.769,2.65,492.5,2,12,147,0.15,6,null,"ABS LGc mGc"]
["HL27","",null,"CN(C)c1ncc(cn1)c1cc2c(cc1)ncc1C=CC(=O)N(c3cc(ccc3)C(F)(F)F)c12",null,-0.6125,3.88,4.706,461.4,0,6,63.91,0.1053,4,null,"ABS LGc mGc"]
["TCMDC-139678","",null,"CC(Cc1ccc(CN(Cc2ccc(CC(C)NCCc3cccc(Cl)c3)cc2)C(C)=O)cc1)NCCc1cccc(Cl)c1",null,-0.8691,4.032,7.63,630.7,2,4,44.37,0.3617,17,null,"ABS LGc mGc"]
["HL55","",null,"Nc1ccc(cn1)c1cc2c(cc1)ncc1C=CC(=O)N(c3ccc(O)cc3)c12",null,-0.478,2.758,2.623,380.4,2,6,94.03,0.06061,2,null,"ABS LGc mGc"]
["PP49","",null,"NS(=O)(=O)c1ccc(cc1)c1cc2c(cc1)ncc1c2N(C(=O)N1C)c1cc(ccc1)C(F)(F)F",null,0.535,3.778,3.778,498.5,1,7,99.98,0.1026,4,null,"ABS LGc mGc"]
["MMV665813","",null,"CCOC(=O)c1cnc2ccc(OC)cc2c1NCc3ccccc3",null,1.355,2.676,3.841,336.4,1,5,60.45,0.2593,7,null,"ABS LGc mGc"]
["MMV665831","",null,"CCOC(=O)c1c(NC(=O)c2ccccc2)sc3c(O)c(CN(CC)CC)ccc13",null,1.533,2.725,4.456,426.5,2,6,78.87,0.3125,10,null,"ABS LGc mGc"]
["HL17","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)c1ccc(N)cc1",null,-0.9685,4.277,4.798,431.4,1,4,60.91,0.08333,3,null,"ABS LGc mGc"]
["MMV675993","",null,"COc1ccc(cc1OC)c2nn(C(C)C)c3ncnc(N)c23",null,2.183,1.611,2.39,313.4,1,7,88.08,0.16,4,null,"ABS LGc mGc"]
["TCMDC-138723","",null,"COc1cc2nc(NCC3CCN(CC3)c3nc(N)c4cc(OC)c(OC)cc4n3)nc(N)c2cc1OC",null,0.7535,2.634,2.971,520.6,3,12,155.8,0.1905,8,null,"ABS LGc mGc"]
["TCMDC-138771","",null,"c1cc(ccc1c2cc3cc(ccc3o2)C(=O)NCCCCN4CCC(CC4)c5ccc6c(c5OCCO)CCCC6)C(F)(F)F",null,0.3234,4.878,6.165,634.7,2,6,74.94,0.2549,13,null,"ABS LGc mGc"]
["MMV000839","",null,"OC(CNCc1ccccc1)Cn2c3ccccc3c4ccccc24",null,1.38,2.105,4.186,330.4,2,3,37.19,0.2143,6,null,"ABS LGc mGc"]
["TCMDC-133929","",null,"Cc1cccc2c1[nH]c(n2)c3ccc(cc3)c4ccc(cc4)CN5CCC(CC5)CCN6CCCCC6",null,2.038,4.491,6.571,492.7,1,4,35.16,0.1667,7,null,"ABS LGc mGc"]
["TCMDC-139064","",null,"c1ccc(cc1)c2ccc(cc2)C(=O)NCCCCN3CCC(CC3)c4c[nH]c5c4cc(cc5)c6ccccc6",null,0.3524,5.063,6.879,527.7,2,4,48.13,0.2222,10,null,"ABS LGc mGc"]
["PP25","",null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2ccc(O)nc2)N(C)C1=O",null,0.01823,3.718,3.718,436.4,1,6,72.94,0.08333,3,null,"ABS LGc mGc"]
["MMV001049","",null,"CC(C)c1ccc(CNCC(O)c2ccccc2)cc1",null,2.841,1.881,3.588,269.4,2,2,32.26,0.2857,6,null,"ABS LGc mGc"]
["GSK1070916","",null,"CN(C)CC1=CC=CC(C2=CC3=C(C4=CN(CC)N=C4C5=CC=C(NC(N(C)C)=O)C=C5)C=CN=C3N2)=C1",null,1.123,3.315,4.418,507.6,2,8,82.08,0.2143,9,null,"ABS LGc mGc"]
["TCMDC-137479","",null,"CN1CCN(CCCCNc2c3ccccc3nc3ccccc23)CC1",null,3.013,2.465,3.256,348.5,1,4,31.4,0.2069,6,null,"ABS LGc mGc"]
["HL13","",null,"CC(=O)Nc1ccc(cn1)c1cc2c(cc1)ncc1C=CC(=O)N(c3cc(ccc3)C(F)(F)F)c12",null,-0.8021,3.833,3.833,474.4,1,6,76.88,0.1282,5,null,"ABS LGc mGc"]
["HL28","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)c1cnc(N)nc1C",null,-1.071,3.834,4.607,447.4,1,6,86.69,0.08108,3,null,"ABS LGc mGc"]
["PP38","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1ccc(O)cc1",null,-0.08756,4.264,4.264,421.4,2,5,70.91,0.08571,3,null,"ABS LGc mGc"]
["PP37","",null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2cccc(N)c2)N(C)C1=O",null,-0.1968,3.671,4.482,434.4,1,5,65.84,0.08333,3,null,"ABS LGc mGc"]
["MMV000444","",null,"CCCCCN1C(=N)N(CC(O)COc2cccc(C)c2)c3ccccc13",null,2.433,3.517,3.517,367.5,2,5,63.17,0.3103,9,null,"ABS LGc mGc"]
["SJ000030570","",null,"CCOc1ccc(cc1)N(C1=C(C(=O)c2ccccc2C1=O)N(C)C)C(C)=O",null,1.569,2.816,2.816,378.4,0,6,66.92,0.2,6,null,"ABS LGc mGc"]
["TCMDC-132479","",null,"COc1ccc(cc1c2cccc(c2)S(=O)(=O)NCCN3CCCC3)CNCCc4cccs4",null,1.972,2.189,4.305,499.7,2,6,70.67,0.3243,12,null,"ABS LGc mGc"]
["RH18","",null,"O=C1CC2(CCC1C2(C)C)CS(=O)(=O)N1C2OC3(C)CCC4C(C)CCC(C(C)C1=O)C42OO3",null,1.349,3.186,3.186,495.6,0,8,99.21,0.07692,3,null,"ABS LGc mGc"]
["AV32","",null,"BrC1=CC=C2C(SC(CNCC3CCNCC3)=C2)=C1",null,3.026,1.181,3.577,339.3,2,2,24.06,0.1905,4,null,"ABS LGc mGc"]
["HL19","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)C=1C=CC(=O)NC=1",null,-0.2812,3.684,3.684,433.4,1,5,67.75,0.08333,3,null,"ABS LGc mGc"]
["DC15","",null,"CS(=O)c1ccc(cc1)c1cnc2ccc(nn12)c1ccc(CN(CC)CC)c(F)c1",null,0.8763,3.075,4.539,436.5,0,5,50.5,0.2059,7,null,"ABS LGc mGc"]
["TCMDC-132809","",null,"Cc1cccc2c1[nH]c(n2)c3ccc(s3)c4ccc(cc4)CNCc5ccc(cc5)CN",null,0.8278,3.061,4.577,438.6,3,4,66.73,0.1944,7,null,"ABS LGc mGc"]
["HL43","",null,"FC(F)(F)c1cc(ccc1)N1c2c3cc(ccc3ncc2C=CC1=O)c1cc2CCOc2cc1",null,-1.147,5.303,5.303,458.4,0,4,44.12,0.07692,3,null,"ABS LGc mGc"]
["PP46","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1ccc(C#N)cc1",null,-0.4512,4.69,4.69,430.4,1,5,74.47,0.1111,4,null,"ABS LGc mGc"]
["Pyroxamide","Pyroxamide",null,"O=C(CCCCCCC(NO)=O)NC1=CC=CN=C1",null,3.508,0.06394,1.402,265.3,3,6,91.32,0.5263,10,null,"ABS LGc mGc"]
["MMV667492","",null,"C1(N(C)N=O)=C(NC2CCCCC2)C(=O)c(cccc3)c3C1=O",null,1.709,2.775,2.775,313.4,1,6,78.84,0.16,4,null,"ABS LGc mGc"]
["AV30","",null,"ClC1=CC=C(C2=CC=C(CNCC3CCNCC3)S2)C(Br)=C1",null,2.292,2.4,4.36,399.8,2,2,24.06,0.2083,5,null,"ABS LGc mGc"]
["NCGC00016486","(d,l)-Tetrahydroberberine",null,"COc1c(OC)ccc2CC3N(Cc12)CCc4cc5OCOc5cc34",null,2.742,2.508,3.132,339.4,0,5,40.16,0.06897,2,null,"ABS LGc mGc"]
["NCGC00016786","Mycophenolic acid",null,"O=C(O)CCC(\\C)=C\\Cc1c(O)c2C(=O)OCc2c(C)c1OC",null,2.066,-0.3821,2.679,320.3,2,6,93.06,0.25,6,null,"ABS LGc mGc"]
["NCGC00160275","HELIOMYCINUM",null,"Oc5cc1c3c4c(C(=O)c2c(O)cc(O)c(C(=O)C1(C)C)c23)c(O)cc(C)c45",null,0.4179,3.537,3.537,376.4,4,6,115.1,0,0,null,"ABS LGc mGc"]
["NCGC00160650","ACRINOL",null,"CCOc1ccc2c(c1)c(c3ccc(cc3n2)N)N",null,1.524,1.758,2.299,253.3,2,4,74.16,0.09524,2,null,"ABS LGc mGc"]
["NCGC00165966","VINORELBINE TARTRATE",null,"O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.O=C(OC)[C@@]2(C[C@@H]4C=C(CC)C[N@](Cc1c3ccccc3nc12)C4)c5cc9c(cc5OC)N(C)[C@@H]6[C@]98CCN7CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]6(O)C(=O)OC)[C@H]78",null,"","","","",null,null,"","",null,null,"ABS LGc mGc"]
["NCGC00181026","ROBENIDINE HYDROCHLORIDE",null,"Clc2ccc(/C=N/NC(=N)N\\N=C/c1ccc(Cl)cc1)cc2",null,1.618,2.062,3.296,334.2,3,5,72.63,0.2609,6,null,"ABS LGc mGc"]
["NCGC00094220","SKF-525A hydrochloride",null,"CCCC(c1ccccc1)(c2ccccc2)C(=O)OCCN(CC)CC",null,2.605,2.589,5.506,353.5,0,3,29.54,0.4074,11,null,"ABS LGc mGc"]
["NCGC00094456","WIN 62,577",null,"C[C@]\\12CC3=C[N]4C(=NC5=CC=CC=C45)N=C3\\C=C1CCC6C2CC[C@@]7(C)[C@H]6CC[C@@]7(O)C#N",null,-0.4698,5.696,5.696,438.6,1,5,74.21,0.02564,1,null,"ABS LGc mGc"]
["NCGC00093556","Amperozide hydrochloride",null,"CCNC(=O)N1CCN(CC1)CCCC(c2ccc(cc2)F)c3ccc(cc3)F",null,1.503,2.888,4.304,401.5,1,4,35.58,0.2903,9,null,"ABS LGc mGc"]
["HL50","",null,"Nc1ccc(cn1)c1cc2c(cc1)ncc1C=CC(=O)N(c3cccc(OC)c3)c12",null,-0.4684,3.452,2.821,394.4,1,6,83.03,0.08824,3,null,"ABS LGc mGc"]
["AV47","",null,"C[N+](C)(C)CCCNCc1ccc(o1)c2ccc(cc2Br)Cl",null,3.023,1.433,4.493,386.7,1,3,25.17,0.3043,7,null,"ABS LGc mGc"]
["KS66","",null,"CC1=C(NCCNCC)N2C(C(C#N)=C1C3=CC=C(C(F)(F)F)C=C3)=NC4=C2C=CC=C4",null,0.5813,3.18,4.809,437.5,2,5,65.15,0.2286,8,null,"ABS LGc mGc"]
["PP39","",null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2ccc(O)cc2)N(C)C1=O",null,0.03356,4.625,4.625,435.4,1,5,60.05,0.08333,3,null,"ABS LGc mGc"]
["MMV665949","",null,"Oc1ccc(cc1)C(=C(Cl)Cl)c2ccc(O)cc2",null,2.726,3.168,3.168,281.1,2,2,40.46,0.1053,2,null,"ABS LGc mGc"]
["CX-6258 HCl","CX-6258 HCl",null,"CN1CCCN(CC1)C(=O)c2cccc(c2)c3ccc(o3)/C=C/4\\c5cc(ccc5NC4=O)Cl",null,2.117,2.851,3.209,461.9,1,6,65.79,0.1081,4,null,"ABS LGc mGc"]
["MMV665948","",null,"Oc1ccccc1NC(=O)c2oc(cc2)c3ccc(Cl)cc3Cl",null,0.35,4.595,4.595,348.2,2,4,62.47,0.16,4,null,"ABS LGc mGc"]
["KS39","",null,"N#CC1=C(C2=CC=CC=C2)C=C(NCCNCC)N3C1=NC4=C3C=CC=C4",null,1.499,2.359,3.581,355.4,2,5,65.15,0.2333,7,null,"ABS LGc mGc"]
["TCMDC-140628","",null,"CC(C)CNCc1ccc(cc1)c2cccc(c2)CN(C3CCN(CC3)Cc4ccccc4)C(=O)NC5CCCCC5",null,0.3044,4.072,6.817,566.8,2,5,47.61,0.2826,13,null,"ABS LGc mGc"]
["HL26","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)c1cnc(N)nc1",null,-0.8762,3.756,4.235,433.4,1,6,86.69,0.08333,3,null,"ABS LGc mGc"]
["FH1b","",null,"Cc1ccc(cc1C)C(=O)NOCCCCCC(=O)NO",null,3.003,0.7816,1.909,294.3,3,6,87.66,0.4762,10,null,"ABS LGc mGc"]
["MMV665987","",null,"CCCCCCc1cc(O)c2C3=C(CCC(C)C3)C(=O)Oc2c1",null,1.687,5.502,5.502,314.4,1,3,50.44,0.2,5,null,"ABS LGc mGc"]
["AV25","",null,"ClC1=CC=C(C2=CC=C(CNCC3CCNCC3)O2)C(C4=CC=CC=C4)=C1",null,1.954,3.124,4.64,380.9,2,3,37.2,0.2,6,null,"ABS LGc mGc"]
["TCMDC-133920","",null,"c1ccc2c(c1)[nH]c(n2)c3cccc(c3)c4cccc(c4)CN5CCC(CC5)CCN6CCCCC6",null,2.16,4.313,6.207,478.7,1,4,35.16,0.1707,7,null,"ABS LGc mGc"]
["TCMDC-124799","",null,"COc1ccc(c(c1)c2cccc(n2)c3cccc(c3)NC(=O)c4ccc(o4)N(=O)=O)OC",null,-0.02834,3.689,3.689,445.4,1,9,119.4,0.2222,8,null,"ABS LGc mGc"]
["TCMDC-125289","",null,"COc1ccc(NC(=O)C2C(N(CC(C)C)C(=O)c3ccccc23)c2cccs2)cc1OC",null,0.5265,4.531,4.531,464.6,1,6,67.87,0.2222,8,null,"ABS LGc mGc"]
["PP50","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1ccc(Cl)cc1",null,-0.5884,5.178,5.178,439.8,1,4,50.68,0.08571,3,null,"ABS LGc mGc"]
["HL30","",null,"FC(F)(F)c1cc(ccc1)N1c2c3cc(ccc3ncc2C=CC1=O)c1c[NH]nc1",null,-0.06011,4.036,4.036,406.4,1,5,63.57,0.08824,3,null,"ABS LGc mGc"]
["PP20","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1cnc(N)nc1",null,-0.2587,3.312,3.574,422.4,2,7,102.5,0.08571,3,null,"ABS LGc mGc"]
["MMV011436","",null,"CC(C)(C)c1ccc(cc1)C2CC(=C3C(N(C(=O)c4ccccc4Cl)c5ccccc5N=C3C2)c6ccc(F)cc6)O",null,-2.82,7.569,7.569,579.1,1,4,52.9,0.1064,5,null,"ABS LGc mGc"]
["GNF179","GNF179",null,"CC1(C2=NC(=C(N2CCN1C(=O)CN)NC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)F)C",null,1.864,2.326,3.001,427.9,2,6,76.18,0.1515,5,null,"ABS LGc mGc"]
["PP64","",null,"Nc1ccc(cn1)c1ccc2ncc3NC(=O)N(C4CCCCC4)c3c2c1",null,0.6279,2.766,3.28,359.4,2,6,89.59,0.06452,2,null,"ABS LGc mGc"]
["MMV687765","",null,"Cc1cnc(nc1Oc2ccc(cc2)n3ccnc3)N4CCN[C@@H](Cc5ccccc5)C4",null,1.591,2.497,4.228,426.5,1,7,68.1,0.1667,6,null,"ABS LGc mGc"]
["MMV666054","",null,"COc1ccc(cc1)C(=O)NC(c2ccc(Cl)cc2Cl)c3cc(Cl)c4cccnc4c3O",null,-0.7263,5.439,5.439,487.8,2,5,71.45,0.1714,6,null,"ABS LGc mGc"]
["AV21","",null,"ClC1=CC=C(C2=CC=C(CNCC3CCNCC3)O2)C(Br)=C1",null,2.594,2.124,3.901,383.7,2,3,37.2,0.2083,5,null,"ABS LGc mGc"]
["MMV011795","",null,"Oc1ccccc1CN2CCN(CC2)C(c3ccccc3)c4ccccc4",null,2.562,3.028,4.3,358.5,1,3,26.71,0.1667,5,null,"ABS LGc mGc"]
["TCMDC-123927","",null,"CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](Cc4ccc(cc4)OC)N)O",null,3.225,0.6439,-0.1577,471.5,4,12,160.9,0.2432,9,null,"ABS LGc mGc"]
["HL38","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)c1ccc(OC)cc1",null,-0.8519,5.146,5.146,446.4,0,4,44.12,0.1081,4,null,"ABS LGc mGc"]
["MMV665830","",null,"CC1CC2=C(CC1CNCCCN(C)C)C(C)(C)CCC2",null,3.894,1.541,4.45,292.5,1,2,15.27,0.2727,6,null,"ABS LGc mGc"]
["SRT1720 HCl","",null,"c1ccc(c(c1)c2cn3c(csc3n2)CN4CCNCC4)NC(=O)c5cnc6ccccc6n5",null,2.144,3.052,3.479,469.6,2,8,87.45,0.1538,6,null,"ABS LGc mGc"]
["GM49","",null,"ClC1=C(Cl)C=C(N=C2N3C(NCC4=C(F)C=CC=C4)=CC(C(F)(F)F)=C2C#N)C3=C1",null,-0.5773,4.031,5.729,453.2,1,4,53.12,0.1515,5,null,"ABS LGc mGc"]
["MMV666109","",null,"CCOC(=O)C1(Cc2ccccc2)CCN(Cc3cccc(OC)c3O)CC1",null,2.321,2.067,3.595,383.5,1,5,59,0.2667,8,null,"ABS LGc mGc"]
["TCMDC-141381","",null,"c1cc(ccc1c2cc(c(o2)c3ccncc3)c4ccc5c(c4)CCC5=NO)OC6CCNCC6",null,0.9037,3.286,4.443,465.5,2,6,79.88,0.125,5,null,"ABS LGc mGc"]
["MMV000068","Tetracycline",null,"CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O",null,2.782,-0.6165,-1.47,444.4,6,10,181.6,0.05714,2,null,"ABS LGc mGc"]
["TCMDC-131806","",null,"CCN(CC)C(NC(=N)c1ccc(Cl)cc1)=NCCCCCCN=C(NC(=N)c1ccc(Cl)cc1)N(CC)CC",null,-0.02324,2.455,5.094,587.6,4,8,103,0.4634,19,null,"ABS LGc mGc"]
["HW30","",null,"FC(F)(F)c1ccc(nc1)N1CCN(CC1)S(=O)(=O)NC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,0.4456,2.992,3.397,576.6,1,10,102.5,0.1136,5,null,"ABS LGc mGc"]
["TCMDC-139725","",null,"c1cc(ccc1c2csc(n2)Nc3ccncc3)c4csc(n4)Nc5ccncc5",null,0.1596,3.552,3.552,428.5,2,6,75.62,0.1765,6,null,"ABS LGc mGc"]
["MMV665789","",null,"CC(NCc1ccccc1)c2cc(Cl)ccc2O",null,2.774,1.77,4.012,261.7,2,2,32.26,0.2105,4,null,"ABS LGc mGc"]
["NCGC00094893","PUROMYCIN HYDROCHLORIDE",null,"CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](Cc4ccc(cc4)OC)N)O",null,3.225,0.6439,-0.1577,471.5,4,12,160.9,0.2432,9,null,"ABS LGc mGc"]
["NCGC00016246","Chlorhexidine A",null,"Clc2ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)cc2",null,3.2,1.737,2.286,505.4,10,10,167.6,0.4857,17,null,"ABS LGc mGc"]
["NCGC00093704","Cyclosporin A",null,"CCC1NC(=O)C(C(O)C(C)C\\C=C\\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C",null,3.41,3.114,3.114,1203,5,23,278.8,0.1765,15,null,"ABS LGc mGc"]
["MMV665902","",null,"OC(CN1C(=N)N(CCN2CCCCC2)c3ccccc13)c4cccc(Br)c4",null,2.601,2.068,3.378,443.4,2,5,57.18,0.1935,6,null,"ABS LGc mGc"]
["MMV666101","",null,"COc1ccc(cc1)C2=C(c3ccc(OC)cc3)C4(C5C(C(=O)N(C5=O)c6ccc(C)cc6)C2(C4=O)c7ccccc7)c8ccccc8",null,-2.666,4.666,4.666,631.7,0,6,72.91,0.1273,7,null,"ABS LGc mGc"]
["PP65","",null,"Nc1ccc(cn1)c1ccc2ncc3N(C)C(=O)N(C4CCCCC4)c3c2c1",null,0.6036,2.663,3.404,373.5,1,6,78.73,0.0625,2,null,"ABS LGc mGc"]
["TCMDC-134684","",null,"CN(CCCCCCCCN1CCC(CC1)OC(=O)Nc2ccccc2c3ccccc3)C4CCN(CC4)Cc5c(cccc5OC)OC",null,2.134,3.804,6.835,670.9,1,8,66.51,0.3585,19,null,"ABS LGc mGc"]
["MMV1634402","",null,"FC(F)(F)C2=CC(=C(O[C@H]1CNCC1)C(=C2)NC(=O)CCCCNC(=N)N)NC(=O)C3=NC=NC(=C3)C(=O)NC5=C(O[C@H]4CNCC4)C(=CC(=C5)C(F)(F)F)NC(=O)CCCCNC(=N)N",null,1.548,2.642,1.406,936.9,12,20,308.5,0.4,28,null,"ABS LGc mGc"]
["FH1d","",null,"Cc1cccc(c1)C(=O)NOCCCCCC(=O)NO",null,3.255,0.5581,1.649,280.3,3,6,87.66,0.5,10,null,"ABS LGc mGc"]
["PP58","",null,"FC(F)(F)c1ccc(cc1)N1c2c(cnc3ccc(cc32)c2ccc(N)nc2)N(C)C1=O",null,-0.03351,3.417,3.555,435.4,1,6,78.73,0.08333,3,null,"ABS LGc mGc"]
["TCMDC-124000","",null,"Cc1ccc(C)c(NC(=O)CC2N(Cc3ccco3)C(=S)N(C2=O)c2ccccc2)c1",null,0.2519,4.158,4.158,433.5,1,6,65.79,0.2059,7,null,"ABS LGc mGc"]
["TCMDC-137259","",null,"CC(C)NCc1ccc(c(c1)I)OCc2cccc(c2)COc3ccc(cc3I)CNC(C)C",null,-0.7217,3.474,5.875,684.4,2,4,42.52,0.3333,12,null,"ABS LGc mGc"]
["PP22","",null,"CC(=O)Nc1ccc(cn1)c1ccc2ncc3NC(=O)N(c4cc(ccc4)C(F)(F)F)c3c2c1",null,-0.1399,3.27,3.27,463.4,2,7,92.67,0.1316,5,null,"ABS LGc mGc"]
["TCMDC-136193","",null,"CCn1c2c(cnc(c2nc1c3c(non3)N)c4cccc(c4)NC(=O)Nc5cccc(c5)Cl)OCCCN",null,0.9543,3.293,2.458,548,4,12,172,0.2558,11,null,"ABS LGc mGc"]
["HL15","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)c1cc(N)cnc1",null,-0.8158,3.833,3.808,432.4,1,5,73.8,0.08333,3,null,"ABS LGc mGc"]
["MMV665812","",null,"CCc1ccc(CNCC(O)c2ccccc2)cc1",null,3.259,1.426,3.301,255.4,2,2,32.26,0.3,6,null,"ABS LGc mGc"]
["PP36","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1cccc(N)c1",null,-0.3042,3.8,4.141,420.4,2,5,76.7,0.08571,3,null,"ABS LGc mGc"]
["MMV667490","",null,"C12=C(N=CN(CCCn(ccn3)c3)C1=N)Oc4c(ccc(cccc5)c45)C2c6ccc(OC)c(OC)c6",null,-0.1912,5.005,5.005,493.6,1,8,87.18,0.1667,7,null,"ABS LGc mGc"]
["KS40","",null,"N#CC1=C(C2=CC=CC(C(F)(F)F)=C2)C=C(NCCNCC)N3C1=NC4=C3C=CC=C4",null,0.7856,3.041,4.439,423.4,2,5,65.15,0.2353,8,null,"ABS LGc mGc"]
["TCMDC-140633","",null,"CC(C)CNCc1cccc(c1)c2cccc(c2)CN(CCCN3CCN(CC3)C)C(=O)NC4CCCCC4",null,2.486,2.638,5.061,533.8,2,6,50.85,0.3333,14,null,"ABS LGc mGc"]
["TCMDC-131825","",null,"CCC1=C(CC2NCCc3cc(OC)c(OC)cc23)CC2N(CCc3cc(OC)c(OC)cc23)C1",null,4.447,2.908,3.852,478.6,1,6,52.19,0.1795,7,null,"ABS LGc mGc"]
["TCMDC-132248","",null,"COc1ccc(cc1c2ccc(cc2)S(=O)(=O)NCCN3CCCC3)CNC4Cc5ccccc5C4",null,1.724,2.623,4.701,505.7,2,6,70.67,0.25,10,null,"ABS LGc mGc"]
["MMV665918","",null,"Fc1cccc(c1)c2nnc3ccc(SCC(=O)Nc4ccc5OCOc5c4)nn23",null,0.4866,2.625,2.625,423.4,1,8,90.64,0.1765,6,null,"ABS LGc mGc"]
["AV10","",null,"FC1=CC=C(C2=CC=C(CNCC3CCNCC3)O2)C=C1",null,3.198,1.129,2.798,288.4,2,3,37.2,0.2174,5,null,"ABS LGc mGc"]
["AV22","",null,"ClC1=CC=CC=C1C2=CC=C(CNCC3CCNCC3)O2",null,3.24,1.676,3.236,304.8,2,3,37.2,0.2174,5,null,"ABS LGc mGc"]
["GM41","",null,"FC(C=C1)=CC=C1CNC2=CC(C(F)(F)F)=C(C#N)C3=NC4=CC(Cl)=CC(Cl)=C4N32",null,-0.5483,4.161,5.764,453.2,1,4,53.12,0.1515,5,null,"ABS LGc mGc"]
["TCMDC-140017","",null,"CC(Cc1ccc(OCCCCOc2ccccc2)cc1)NCCC1CCCN1C",null,2.213,2.178,5.309,410.6,1,4,33.73,0.4063,13,null,"ABS LGc mGc"]
["MMV689258","",null,"Fc1ccccc1CCC(=O)NC(C)CNC(=O)C(O)C(C)(C)CO",null,3.16,1.043,1.043,354.4,4,6,98.66,0.44,11,null,"ABS LGc mGc"]
["MMV000031","Cycloheximide",null,"C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2",null,3.416,0.5502,0.5502,281.3,2,5,83.47,0.1429,3,null,"ABS LGc mGc"]
["MMV010545","",null,"COc1ccc(cn1)c2cnc3ccc(NCc4ccc(cc4)S(=O)(=O)N)nn23",null,1.737,1.633,1.286,410.4,2,9,124.5,0.1875,6,null,"ABS LGc mGc"]
["TCMDC-136467","",null,"CN(C)Cc1ccc(cc1)c2cccc(c2)Nc3nccc(n3)NCC(c4ccccc4)O",null,1.694,2.916,4.292,439.6,3,6,73.31,0.25,9,null,"ABS LGc mGc"]
["PP29","",null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2ccc3[NH]cnc3c2)N(C)C1=O",null,-0.05558,4.581,4.581,459.4,1,6,68.5,0.07692,3,null,"ABS LGc mGc"]
["MMV000570","",null,"CCc1ccc(Nc2cc(C)c3ccc(O)cc3n2)cc1",null,1.641,4.175,4.175,278.3,2,3,45.15,0.1304,3,null,"ABS LGc mGc"]
["MMV665917","",null,"Clc1ccc(NC(=O)N2CCN(CC2)c3ccc4nncn4n3)cc1",null,2.258,2.119,2.377,357.8,1,8,78.66,0.1429,4,null,"ABS LGc mGc"]
["MMV665953","",null,"Fc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl",null,0.3957,5.061,5.061,333.6,2,3,41.13,0.1905,4,null,"ABS LGc mGc"]
["MMV639951","Everolimus",null,"O=C2N4C(C(=O)OC(C(CC1CC(OC)C(OCCO)CC1)C)CC(=O)C(\\C=C(\\C(O)C(OC)C(=O)C(C)CC(/C=C/C=C/C=C(/C(CC3OC(C2=O)(O)C(CC3)C)OC)C)C)C)C)CCCC4",null,0.5386,3.814,3.814,958.2,3,15,204.7,0.1268,9,null,"ABS LGc mGc"]
["TCMDC-136384","",null,"COc1cc(c(cc1OC)Br)S(=O)(=O)n2cc(c3c2ccc(c3)Cl)CN4CCC(CC4)N",null,1.835,2.56,3.321,542.9,1,7,86.79,0.1714,6,null,"ABS LGc mGc"]
["PP48","",null,"NS(=O)(=O)c1ccc(cc1)c1ccc2ncc3NC(=O)N(c4cc(ccc4)C(F)(F)F)c3c2c1",null,0.4435,3.473,3.473,484.5,2,7,110.8,0.1053,4,null,"ABS LGc mGc"]
["PP15","",null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2cccnc2)N(C)C1=O",null,0.04121,4.036,4.036,420.4,0,5,52.71,0.08571,3,null,"ABS LGc mGc"]
["TCMDC-134383","",null,"COc1ccc(cc1OC)c2cnn3c2nc(cc3)Nc4cc(c(c(c4)OC)OC)OC",null,1.698,3.181,3.181,436.5,1,9,88.37,0.2286,8,null,"ABS LGc mGc"]
["PBI.58","",null,"N#CC1=C(C(F)(F)F)C=C(NC2=CC(OC(F)(F)F)=CC=C2)N3C1=NC4=CC=CC=C43",null,0.3337,5.295,5.295,436.3,1,5,62.35,0.1765,6,null,"ABS LGc mGc"]
["TCMDC-139750","",null,"COc1ccc(CCNC(C)Cc2ccc(cc2)C(=O)Nc2ccc(CC(C)NCCc3cccc(Cl)c3)cc2)cc1",null,-0.8645,3.643,7.051,584.2,3,5,62.39,0.3556,16,null,"ABS LGc mGc"]
["HL49","",null,"Nc1ccc(cn1)c1cc2c(cc1)ncc1C=CC(=O)N(c3cc(C)ccc3)c12",null,-0.6923,3.44,3.279,378.4,1,5,73.8,0.06061,2,null,"ABS LGc mGc"]
["SJ000032726","",null,"CCCCCOc1ccc(cc1)N(C(C)=O)C1=C(C(=O)c2ccccc2C1=O)N1CCOCC1",null,1.115,3.641,3.641,462.5,0,7,76.15,0.2432,9,null,"ABS LGc mGc"]
["NCGC00094777","RIFAMPIN",null,"CN1CCN(CC1)/N=C/c3c2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]5(C)Oc4c(C)c(O)c(c2O)c(c3O)c4C5=O",null,1.268,1.492,3.032,822.9,6,16,220.1,0.07937,5,null,"ABS LGc mGc"]
["NCGC00160524","AMINOQUINOLUM",null,"CCN(CC)CCCC(C)Nc2cc(C=Cc1ccccc1Cl)nc3cc(Cl)ccc23",null,0.4453,4.105,6.691,456.5,1,3,28.16,0.303,10,null,"ABS LGc mGc"]
["NCGC00167492","LERCANIDIPINE HYDROCHLORIDE",null,"CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c3ccccc3)c4cccc(c4)N(=O)=O)C(=O)OC",null,0.2415,3.778,7.074,611.7,1,9,113.7,0.2917,14,null,"ABS LGc mGc"]
["NCGC00167513","VANDETANIB",null,"CN4CCC(COc2cc3ncnc(Nc1ccc(Br)cc1F)c3cc2OC)CC4",null,1.009,3.318,4.715,475.4,1,6,59.51,0.1818,6,null,"ABS LGc mGc"]
["NCGC00167968","VALNEMULIN HYDROCHLORIDE",null,"CC(C)[C@@H](N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]2C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@@]31CCC(=O)[C@H]1[C@@]2(C)[C@H](C)CC3",null,0.9666,2.005,3.458,564.8,3,7,118.7,0.2683,11,null,"ABS LGc mGc"]
["NCGC00181127","VINROSIDINE SULFATE",null,"O=S(=O)(O)O.O=C(OC)[C@@]2(C[C@@H]4C[C@@](O)(CC)C[N@](CCc1c3ccccc3nc12)C4)c5cc9c(cc5OC)N(C)[C@@H]6[C@]98CCN7CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]6(O)C(=O)OC)[C@H]78",null,"","","","",null,null,"","",null,null,"ABS LGc mGc"]
["NCGC00091250","Reserpine",null,"CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([NH]C5=CC(=CC=C45)OC)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)C6=CC(=C(OC)C(=C6)OC)OC",null,1.948,2.937,3.391,608.7,1,11,117.8,0.2041,10,null,"ABS LGc mGc"]
["NCGC00094112","BIO",null,"O\\N=C1\\C(NC2=CC=CC=C12)=C3\\C(=O)NC4=CC(=CC=C34)Br",null,1.433,2.777,2.777,356.2,3,5,73.72,0,0,null,"ABS LGc mGc"]
["MMV665809","",null,"Oc1ccc(Br)cc1CN2CCN(Cc3ccc(Cl)cc3)CC2",null,3.404,3.097,4.24,395.7,1,3,26.71,0.16,4,null,"ABS LGc mGc"]
["HL51","",null,"CC(C)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)c1ccc(N)nc1",null,-0.9997,3.983,3.898,406.5,1,5,73.8,0.08571,3,null,"ABS LGc mGc"]
["DDD01027599","",null,"CC(=O)C1=C(C)N(CC(=O)NC2=CC=C(Br)C=C2)N=C1C",null,2.455,2.875,2.875,350.2,1,5,63.99,0.2273,5,null,"ABS LGc mGc"]
["MMV666020","",null,"Cc1ccc(OCCCCCCNCCO)c(C)c1",null,2.997,0.8965,3.482,265.4,2,3,41.49,0.5263,10,null,"ABS LGc mGc"]
["TCMDC-131812","",null,"CCN(CC)C(NCCCCCCCCNC(=NC(=N)Nc1ccc(Cl)cc1)N(CC)CC)=NC(=N)Nc1ccc(Cl)cc1",null,0.4111,2.804,3.734,645.7,6,10,127,0.5111,23,null,"ABS LGc mGc"]
["MMV000356","",null,"c1(cc(Br)ccc1O)CN(CC2)CCN2Cc3cccc(F)c3",null,3.377,2.545,3.839,379.3,1,3,26.71,0.16,4,null,"ABS LGc mGc"]
["TCMDC-138859","",null,"COc1c(ccc2c1CCCC2)C3CCN(CC3)CCN4CCC(CC4)CNC(=O)c5ccc(cc5)c6ccc(cc6)C#N",null,1.771,4.219,5.401,590.8,1,6,68.6,0.2245,11,null,"ABS LGc mGc"]
["SJ000024948","",null,"Ic1ccc(cc1)N(C1=C(C(=O)c2ccccc2C1=O)N(C)C)C(C)=O",null,1.169,3.094,3.094,460.3,0,5,57.69,0.1429,4,null,"ABS LGc mGc"]
["MMV642944","",null,"CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)c3ccc(nc3)C(F)(F)F",null,0.6878,2.489,2.969,394.4,1,6,98.83,0.1379,4,null,"ABS LGc mGc"]
["TCMDC-124065","",null,"CCCCCCCn1c2ccccc2n(c1=N)CC(c3ccc(c(c3)Cl)Cl)O",null,1.659,4.634,4.634,420.4,2,4,53.94,0.3,9,null,"ABS LGc mGc"]
["MMV008270","",null,"Oc1c2CCCCc2nc3cc(nn13)c4ccccc4",null,2.389,3.355,3.355,265.3,1,4,50.42,0.04348,1,null,"ABS LGc mGc"]
["MMV007127","",null,"OC1=C2C(Sc3ccccc3N=C2c4ccccc14)c5ccc(Br)cc5",null,-1.45,5.938,5.938,420.3,1,2,32.59,0.03333,1,null,"ABS LGc mGc"]
["KS9","",null,"N#CC1=C(C2=CC=C(C(F)(F)F)C=C2)C=C(NCCN3C=NC=C3)N4C1=NC5=C4C=CC=C5",null,0.5684,3.342,5.189,446.4,1,6,70.94,0.1892,7,null,"ABS LGc mGc"]
["MMV026356","",null,"CCn1ncc2c(NC3CCOCC3)c(CNC(=O)c4ccnn4C)c(C)nc12",null,2.434,0.8087,1.784,397.5,2,9,98.89,0.2188,7,null,"ABS LGc mGc"]
["TCMDC-137939","",null,"CCOc1cc(c2ccccc2c1OCC)CNCCCCCCNCc3cc(c(c4c3cccc4)OCC)OCC",null,-0.7926,4.144,7.218,572.8,2,6,60.98,0.4222,19,null,"ABS LGc mGc"]
["HL46","",null,"Nc1ccc(cn1)c1cc2c(cc1)ncc1C=CC(=O)N(c3ccccc3)c12",null,-0.4909,3.311,2.904,364.4,1,5,73.8,0.0625,2,null,"ABS LGc mGc"]
["TCMDC-138539","",null,"CS(=O)(=O)CCNCc1nc(cs1)c2ccc3c(c2)nc[nH]c3=O",null,1.745,0.6207,0.9484,364.4,2,7,104.8,0.2308,6,null,"ABS LGc mGc"]
["MMV665875","",null,"CN1C(=O)N(C)c2cc(CNCCNc3ccnc4cc(Cl)ccc34)ccc12",null,1.611,1.765,2.521,395.9,2,6,63.88,0.1935,6,null,"ABS LGc mGc"]
["HL18","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)c1ccncc1",null,-0.6994,4.259,4.259,417.4,0,4,47.78,0.08571,3,null,"ABS LGc mGc"]
["HL31","",null,"FC(F)(F)c1cc(ccc1)N1c2c3cc(ccc3ncc2C=CC1=O)c1ccsc1",null,-0.7963,5.244,5.244,422.4,0,3,34.89,0.08824,3,null,"ABS LGc mGc"]
["PP40","",null,"NC(=O)c1ccc(cc1)c1ccc2ncc3NC(=O)N(c4cc(ccc4)C(F)(F)F)c3c2c1",null,-0.1929,3.738,3.738,448.4,2,6,93.77,0.1081,4,null,"ABS LGc mGc"]
["TCMDC-140496","",null,"COc1cc(NCC(C)CNCc2cn(Cc3ccccc3)c3ccccc23)nc2ccccc12",null,0.1573,3.868,4.92,464.6,2,5,51.11,0.2564,10,null,"ABS LGc mGc"]
["BI-847325","",null,"O=C(NCC)C#CC1=CC2=C(/C(C(N2)=O)=C(NC3=CC=C(CN(C)C)C=C3)/C4=CC=CC=C4)C=C1",null,1.671,2.647,3.787,464.6,3,6,73.47,0.2368,9,null,"ABS LGc mGc"]
["MMV687807","",null,"Oc1ccc(Cl)cc1C(=O)Nc2ccc(c(c2)C(F)(F)F)C(F)(F)F",null,1.289,4.647,4.647,383.7,2,3,49.33,0.1923,5,null,"ABS LGc mGc"]
["TCMDC-124800","",null,"COc1ccccc1c2cccc(n2)c3cccc(c3)NC(=O)c4ccc(o4)N(=O)=O",null,-0.2785,3.708,3.708,415.4,1,8,110.2,0.2059,7,null,"ABS LGc mGc"]
["MMV665929","",null,"CCCCNCC(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2",null,1.841,2.712,4.015,338.3,2,2,32.26,0.3043,7,null,"ABS LGc mGc"]
["MMV020081","",null,"COc1cccc(CC(=O)N2CCC(CC2)n3c(C)nc4ccc(F)cc34)c1",null,1.58,3.74,3.74,381.4,0,5,47.36,0.1613,5,null,"ABS LGc mGc"]
["TCMDC-125849","",null,"CCC1CN2CCc3cc(c(cc3C2CC1CC4c5cc(c(cc5CCN4)OC)OC)OC)OC",null,5.54,3.24,4.296,480.6,1,6,52.19,0.1795,7,null,"ABS LGc mGc"]
["MMV128432","",null,"COc1cc(CNCCc2ccc(Cl)cc2)cc(OC)c1O",null,2.479,1.393,3.571,321.8,2,4,50.72,0.3043,7,null,"ABS LGc mGc"]
["TCMDC-135110","",null,"Fc1ccc(OC2CN(C2)c2nccc(NCc3ccccc3Cl)n2)cc1",null,0.4283,3.259,4.372,384.8,1,5,50.28,0.2,6,null,"ABS LGc mGc"]
["MMV000720","",null,"Cc1ccnc(NC(c2cccc(OCc3ccccc3)c2)c4ccc5cccnc5c4O)c1",null,-1.075,3.736,4.621,447.5,2,5,67.27,0.1842,7,null,"ABS LGc mGc"]
["MMV665827","",null,"CCOC(=O)C1=CN(CC)c2cc(N3CCCCC3)c(F)cc2C1=O",null,1.1,2.621,3.442,346.4,0,5,51.54,0.1852,5,null,"ABS LGc mGc"]
["TCMDC-125045","",null,"CC(C)Cn1nc(C)c2cc(sc12)C(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C#N",null,1.222,2.976,2.976,471.6,0,8,99.3,0.2,7,null,"ABS LGc mGc"]
["HL54","",null,"Nc1ccc(cn1)c1cc2c(cc1)ncc1C=CC(=O)N(c3cccc(O)c3)c12",null,-0.478,2.839,2.623,380.4,2,6,94.03,0.06061,2,null,"ABS LGc mGc"]
["MMV666110","",null,"CC(CCC(=C)C)N1CCC(CC1)N2CCC(CC2)C(=O)NCCc3ccccc3",null,4.011,1.744,3.839,411.6,1,4,35.58,0.3125,10,null,"ABS LGc mGc"]
["MMV692676","",null,"Fc1ccccc1CCC(=O)NC(CC)CNC(=O)C(O)C(C)(C)CO",null,2.979,1.34,1.34,368.4,4,6,98.66,0.4615,12,null,"ABS LGc mGc"]
["HL37","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)c1ccccc1",null,-0.8219,5.293,5.293,416.4,0,3,34.89,0.08571,3,null,"ABS LGc mGc"]
["MMV000788","",null,"CC(C)OCc1cc(CN2CCN(CC2)c3cccc(Cl)c3)c(O)c4ncccc14",null,1.106,3.669,4.295,426,1,5,48.83,0.1818,6,null,"ABS LGc mGc"]
["TCMDC-142289","",null,"c1cc2c(cc1NC(=O)c3cc(c(c(c3)I)N)I)c(c4c(n2)CCCC4)N",null,0.5172,2.866,3.438,584.2,3,5,94.03,0.1,3,null,"ABS LGc mGc"]
["MMV687703","",null,"COc1cccc(n1)c2nc3c(cccc3n2CC4CCCN4)N5CCCC5",null,2.853,2.11,2.642,377.5,1,6,55.21,0.1563,5,null,"ABS LGc mGc"]
["MMV396715","",null,"n1(c2c(cccc2)n3)c3c4c(cccc4)NC1(C)c5ccccc5",null,2.132,3.093,4.197,311.4,1,3,29.85,0.03571,1,null,"ABS LGc mGc"]
["TCMDC-131563","",null,"C[C@H](Cc1ccc(cc1)OCCCCCOc2ccc(cc2)C[C@@H](C)NC[C@@H](c3cccc(c3)Cl)O)NC[C@@H](c4cccc(c4)Cl)O",null,-0.5976,4.095,6.311,679.7,4,6,82.98,0.4,20,null,"ABS LGc mGc"]
["HL48","",null,"Nc1ccc(cn1)c1cc2c(cc1)ncc1C=CC(=O)N(c3ccccc3OC)c12",null,-0.6573,3.56,2.909,394.4,1,6,83.03,0.08824,3,null,"ABS LGc mGc"]
["HL47","",null,"Nc1ccc(cn1)c1cc2c(cc1)ncc1C=CC(=O)N(c3ccccc3C)c12",null,-0.6923,3.481,3.279,378.4,1,5,73.8,0.06061,2,null,"ABS LGc mGc"]
["MMV665954","",null,"O=C(NCC1Cc2cccc(c2O1)c3ccncc3)c4csc5CCCCc45",null,1.025,3.836,3.836,390.5,1,4,51.22,0.1563,5,null,"ABS LGc mGc"]
["TCMDC-141592","",null,"CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)Cn3c4ccc(cc4c(=O)cc3SCc5cccc(c5F)F)CN6CCCCC6",null,-1.623,5.227,7.37,719.8,0,5,45.55,0.2321,13,null,"ABS LGc mGc"]
["HL1","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)c1ccc(N)nc1",null,-0.8158,3.914,3.808,432.4,1,5,73.8,0.08333,3,null,"ABS LGc mGc"]
["MMV085471","",null,"CCOc1ccc(cc1)n2cc(c3ccccc3)c4c(SCc5cc(C)ccc5C)ncnc24",null,-2.464,7.049,7.049,465.6,0,4,39.94,0.1842,7,null,"ABS LGc mGc"]
["MMV006820","",null,"CCCCc1c(C)nc2c(OC)cccc2c1O",null,2.378,3.58,3.58,245.3,1,3,42.35,0.2105,4,null,"ABS LGc mGc"]
["MMV007224","",null,"Brc1ccc(Nc2nc3ccccc3nc2Nc4ccc(Br)cc4)cc1",null,-0.365,5.982,5.982,470.2,2,4,49.84,0.1379,4,null,"ABS LGc mGc"]
["TCMDC-137903","",null,"c1ccc2c(c1)c(c3ccc(cc3c2Cl)Cl)C=NNC(=N)N",null,0.3061,2.761,3.992,331.2,3,4,74.26,0.125,3,null,"ABS LGc mGc"]
["TCMDC-124918","",null,"Cc1cc(n2c(n1)c(c(n2)C)c3ccccc3Cl)Nc4ccncc4",null,0.3343,3.737,3.737,349.8,1,5,55.11,0.1071,3,null,"ABS LGc mGc"]
["HL16","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)c1cccnc1",null,-0.6994,4.259,4.259,417.4,0,4,47.78,0.08571,3,null,"ABS LGc mGc"]
["MMV498479","",null,"CCOC(=O)c1cnc2c(CC)cccc2c1O",null,2.305,3.366,3.366,245.3,1,4,59.42,0.2105,4,null,"ABS LGc mGc"]
["MMV000443","",null,"CCOc1ccc2OCN(Cc3ccc(Cl)cc3)Cc2c1",null,1.765,3.384,3.859,303.8,0,3,21.7,0.1739,4,null,"ABS LGc mGc"]
["MMV665857","",null,"CCOc1c(Cl)cc(CNC(C)C(O)c2ccccc2)cc1OC",null,2.212,2.084,3.723,349.9,2,4,50.72,0.32,8,null,"ABS LGc mGc"]
["MMV000848","",null,"OC(CNC1CCCC1)Cn2c3ccccc3c4ccccc24",null,1.836,1.673,4.072,308.4,2,3,37.19,0.1923,5,null,"ABS LGc mGc"]
["AV29","",null,"BrC1=CC=C(C2=CC=C(CNCC3CCNCC3)S2)C(Cl)=C1",null,2.292,2.4,4.36,399.8,2,2,24.06,0.2083,5,null,"ABS LGc mGc"]
["TCMDC-133940","",null,"c1cc(cc(c1)c2[nH]c3ccc(cc3n2)F)c4ccc(cc4)CN5CCC(CC5)CCN6CCCCC6",null,1.751,4.461,6.293,496.7,1,4,35.16,0.1667,7,null,"ABS LGc mGc"]
["PP21","",null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2cnc(N)nc2)N(C)C1=O",null,-0.09265,3.191,3.847,436.4,1,7,91.62,0.08333,3,null,"ABS LGc mGc"]
["MMV009063","",null,"OC(CNC1CCCCC1)Cn2c3ccccc3c4ccccc24",null,1.586,1.755,4.463,322.4,2,3,37.19,0.1852,5,null,"ABS LGc mGc"]
["TCMDC-136560","",null,"CCn1ncc2c(NC3CCOCC3)c(CNC(=O)c3ccnn3C)c(C)nc12",null,2.434,0.8087,1.784,397.5,2,9,98.89,0.2188,7,null,"ABS LGc mGc"]
["MMV643110","",null,"NC(=O)c1ccc(cc1)c2cnc(N)c(n2)c3ccc(nc3)C(F)(F)F",null,0.8151,2.297,2.447,359.3,2,6,107.8,0.1429,4,null,"ABS LGc mGc"]
["MMV000005","Artesunate",null,"C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4",null,1.626,0.3958,2.532,384.4,1,8,100.5,0.1667,5,null,"ABS LGc mGc"]
["MMV669810","",null,"CS(=O)(=O)c1ccc(cc1)c2cnn3ccc(nc23)c4cccc(c4)S(=O)(=O)C5CC5",null,0.9392,3.055,3.055,453.5,0,7,98.47,0.1429,5,null,"ABS LGc mGc"]
["FH1k","",null,"O=C(NOCCCCCC(=O)NO)c1ccc(cc1)c1ccccc1",null,2.264,1.571,2.294,342.4,3,6,87.66,0.4231,11,null,"ABS LGc mGc"]
["PP61","",null,"Nc1ccc(cn1)c1cc2c(cc1)ncc1c2N(C(=O)N1C)c1ccc(OC)cc1",null,0.3763,2.831,2.724,397.4,1,7,87.96,0.08824,3,null,"ABS LGc mGc"]
["TCMDC-125153","",null,"Clc1ccc(cc1C(=O)Nc1ccc2N(CCCc2c1)S(=O)(=O)c1cccs1)N(=O)=O",null,0.0761,3.662,3.662,477.9,1,8,112.3,0.1765,6,null,"ABS LGc mGc"]
["MMV000634","",null,"CC1CCCCN1CCCNC(=O)c2ccc3c(c2)sc4nc(cn34)c5ccc(F)cc5",null,0.9441,3.582,4.994,450.6,1,5,49.64,0.1944,7,null,"ABS LGc mGc"]
["NCGC00016336","Syrosingopine",null,"O=C(OCC)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]3C[C@@H]4CN5CCc2c6ccc(OC)cc6nc2[C@H]5C[C@@H]4[C@@H]([C@H]3OC)C(=O)OC",null,"","","","",null,null,"","",null,null,"ABS LGc mGc"]
["NCGC00094424","Trequinsin hydrochloride",null,"Cc1cc(c(c(c1)C)/N=c/2\\cc-3n(c(=O)n2C)CCc4c3cc(c(c4)OC)OC)C",null,0.9934,3.809,3.809,405.5,0,6,57.75,0.09091,3,null,"ABS LGc mGc"]
["NCGC00163470","TACROLIMUS",null,"O[C@@H]1CC[C@H](C[C@H]1OC)\\C=C(/C)[C@H]2OC(=O)[C@@H]4CCCCN4C(=O)C(=O)[C@]3(O)O[C@H]([C@H](C[C@@H](C)CC(C)=C[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)OC)[C@H](C[C@H]3C)OC",null,0.6476,3.301,3.301,804,3,13,178.4,0.1167,7,null,"ABS LGc mGc"]
["NCGC00164738","",null,"CCCCC(=O)OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4",null,-0.4656,3.094,3.094,723.6,5,14,215.2,0.2364,13,null,"ABS LGc mGc"]
["NCGC00166015","C.I. Basic Basic Violet",null,"Cc1cc(ccc1N)C(=C2C=CC(=N)C=C2)c3ccc(cc3)N",null,3.94,1.589,0.9438,301.4,3,3,75.89,0.08,2,null,"ABS LGc mGc"]
["NCGC00092329","Eliprodil",null,"OC(CN1CCC(CC1)Cc2ccc(F)cc2)c3ccc(Cl)cc3",null,1.943,3.268,4.493,347.9,1,2,23.47,0.1923,5,null,"ABS LGc mGc"]
["NCGC00016913","ASTEMIZOLE",null,"Fc1ccc(cc1)Cn4c5ccccc5nc4NC3CCN(CCc2ccc(OC)cc2)CC3",null,1.125,3.88,5.7,458.6,1,5,42.32,0.2105,8,null,"ABS LGc mGc"]
["NCGC00159326","Lincomycin hydrochloride",null,"CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O",null,5.223,-1.237,0.1996,406.5,5,8,122.5,0.2857,8,null,"ABS LGc mGc"]
["WEHI-842","WEHI-842",null,"CC(C)CC(NC(=O)C(NC(=O)C(CCONC(=N)N)NC(=O)OCc1ccccc1)C(C)C)C(O)CC(=O)NCCc1ccccc1",null,1.898,2.734,1.647,669.8,8,14,217,0.5306,26,null,"ABS LGc mGc"]
["PP63","",null,"Nc1ccc(cn1)c1cc2c(cc1)ncc1c2N(C(=O)N1C)c1ccccc1",null,0.3511,2.808,2.812,367.4,1,6,78.73,0.0625,2,null,"ABS LGc mGc"]
["HL32","",null,"FC(F)(F)c1cc(ccc1)N1c2c3cc(ccc3ncc2C=CC1=O)c1ccoc1",null,-0.4581,4.677,4.677,406.4,0,4,48.03,0.08824,3,null,"ABS LGc mGc"]
["RH17","",null,"Clc1cc(c(Cl)s1)S(=O)(=O)N1C(=O)C(C)C2CCC(C)C3CCC4(C)OOC32C1O4",null,0.3972,3.905,3.905,496.4,0,7,82.14,0.05882,2,null,"ABS LGc mGc"]
["TCMDC-140677","",null,"COc1cc(NCCCNCc2cn(Cc3cc(Br)cc(Br)c3)c3ccccc23)nc2ccccc12",null,-0.3227,4.246,5.497,608.4,2,5,51.11,0.25,10,null,"ABS LGc mGc"]
["PP44","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1cccc(C#N)c1",null,-0.4512,4.69,4.69,430.4,1,5,74.47,0.1111,4,null,"ABS LGc mGc"]
["TCMDC-125504","",null,"COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1",null,4.684,-0.5231,1.321,265.3,2,5,67.79,0.25,5,null,"ABS LGc mGc"]
["TCMDC-137317","",null,"c1ccc2c(c1)ccc(c2CCNCCCCNCCc3c4ccccc4ccc3OCC(F)(F)F)OCC(F)(F)F",null,-0.903,4.159,6.559,592.6,2,4,42.52,0.3778,17,null,"ABS LGc mGc"]
["KS26","",null,"N#CC1=C(C2=CC=C(C(F)(F)F)C=C2)C=C(NC3CCNCC3)N4C1=NC5=CC=CC=C54",null,1.212,3.107,4.597,435.4,2,5,65.15,0.1389,5,null,"ABS LGc mGc"]
["TCMDC-123493","",null,"COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1",null,3.225,0.6439,-0.1577,471.5,4,12,160.9,0.2432,9,null,"ABS LGc mGc"]
["TCMDC-140618","",null,"c1ccc(cc1)CCNC(=O)N(Cc2cccc(c2)c3ccc(cc3)CNC4CCCC4)C5CCN(CC5)Cc6ccccc6",null,-0.2553,4.332,6.936,600.8,2,5,47.61,0.28,14,null,"ABS LGc mGc"]
["TCMDC-132241","",null,"c1ccc2c(c1)CC(C2)NCc3ccc(cc3)c4cccc(c4)S(=O)(=O)NCCN5CCCC5",null,1.618,2.607,4.735,475.6,2,5,61.44,0.2368,9,null,"ABS LGc mGc"]
["MMV020654","",null,"CCC(O)c1ccc(Br)cc1NC(=O)c2cccc(Cl)c2",null,1.39,4.166,4.166,368.7,2,3,49.33,0.2273,5,null,"ABS LGc mGc"]
["TCMDC-132811","",null,"c1cc(cc(c1)c2ccc(cc2)c3[nH]c4ccc(cc4n3)C(F)(F)F)CNCc5ccc(cc5)CN",null,0.3442,3.631,5.059,486.5,3,4,66.73,0.2,8,null,"ABS LGc mGc"]
["TCMDC-133923","",null,"Cc1cccc2c1[nH]c(n2)c3ccc(s3)c4cccc(c4)CN5CCC(CC5)CCN6CCCCC6",null,2.063,4.433,6.413,498.7,1,4,35.16,0.1707,7,null,"ABS LGc mGc"]
["FH1a","",null,"Cc1cc(C)cc(c1)C(=O)NOCCCCCC(=O)NO",null,3.003,0.7867,1.909,294.3,3,6,87.66,0.4762,10,null,"ABS LGc mGc"]
["CLM-22","",null,"CS(=O)(=O)c1ccc(cc1)c2cnn3ccc(nc23)c4cccc(c4)S(=O)(=O)C5CC5",null,0.9392,3.055,3.055,453.5,0,7,98.47,0.1429,5,null,"ABS LGc mGc"]
["SJ000022283","",null,"Fc1ccc(cc1)N(C1=C(C(=O)c2ccccc2C1=O)N(C)C)C(C)=O",null,1.287,2.644,2.644,352.4,0,5,57.69,0.1429,4,null,"ABS LGc mGc"]
["TCMDC-133941","",null,"c1cc(cc(c1)c2ccc(cc2)c3[nH]c4ccc(cc4n3)C(F)(F)F)CN5CCC(CC5)CCN6CCCCC6",null,1.247,4.769,6.781,546.7,1,4,35.16,0.1778,8,null,"ABS LGc mGc"]
["YA6","7,9-diiodocryptolepine",null,"C[n+]1c2ccccc2cc3c1c4cc(cc(c4[n-]3)I)I",null,-0.271,2.176,5.375,484.1,0,2,3.88,0,0,null,"ABS LGc mGc"]
["MMV884789","",null,"CC(C)(CO)C(O)C(=O)NCC(C)c1nnc(CCc2ccccc2F)[NH]1",null,3.268,0.171,1.973,380.5,4,7,106.3,0.3571,10,null,"ABS LGc mGc"]
["MMV084434","",null,"COc1ccc(C=C2SC(=NC2=O)Nc3ccc(F)cc3)c(OC)c1",null,0.4114,0.9568,3.128,358.4,1,5,59.92,0.1852,5,null,"ABS LGc mGc"]
["MMV666072","",null,"COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(F)c(F)c3)CC2)c(Cl)c1",null,1.634,2.981,3.586,438.9,1,5,50.8,0.2813,9,null,"ABS LGc mGc"]
["SGI-1776 free base","",null,"CN1CCC(CC1)CNC2=NN3C(=NC=C3C4=CC(=CC=C4)OC(F)(F)F)C=C2",null,2.367,2.979,3.775,405.4,1,6,54.69,0.1875,6,null,"ABS LGc mGc"]
["TCMDC-135478","",null,"CNCCNc1nccc(n1)N1CCc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2C1",null,-0.2805,2.897,4.272,535,3,9,100.1,0.2381,10,null,"ABS LGc mGc"]
["TCMDC-123769","",null,"C(SC1=NNC(S1)c1ccccn1)c1ccccc1",null,1.528,2.561,2.561,287.4,1,3,37.28,0.1905,4,null,"ABS LGc mGc"]
["PM3a","Jozimine A2",null,"CC1Cc2ccc(c(O)c2C(C)N1)c1c(C)c(c(O)c2c1cccc2OC)c1c(O)c2c(cccc2OC)c(c2ccc3CC(C)NC(C)c3c2O)c1C",null,-0.03896,4.004,5.972,724.9,6,8,123.4,0.08197,5,null,"ABS LGc mGc"]
["TCMDC-136011","",null,"CC(C)(C)N1CCC(CC1)N(Cc2ccc(cc2)c3ccc(cc3)C(F)(F)F)C(=O)Cn4c(cc(=O)c5c4nccc5)CCc6cccc(c6F)F",null,-0.9823,4.718,6.508,716.8,0,6,58.44,0.2105,12,null,"ABS LGc mGc"]
["NCGC00126987","",null,"COc1ccc(cc1)CCN1CCC(CC1)CNC(=O)c1cnn(c2ccccc2)c1C1CCN(CC1)C(=O)OC(C)(C)C",null,1.374,3.412,4.78,601.8,1,9,88.93,0.2708,13,null,"ABS LGc mGc"]
["MMV669286","",null,"CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)S(=O)(=O)C5CC5",null,0.9392,3.055,3.055,453.5,0,7,98.47,0.1429,5,null,"ABS LGc mGc"]
["TCMDC-131817","",null,"CCN(CC)C(NCCCCCCNC(=NC(=N)NCc1ccc(Cl)cc1)N(CC)CC)=NC(=N)NCc1ccc(Cl)cc1",null,0.6118,2.443,3.236,645.7,6,10,127,0.5111,23,null,"ABS LGc mGc"]
["TCMDC-136656","",null,"c1cc(ccc1N(c2nc(cs2)c3cc(cc(c3)F)C(F)(F)F)C4CCNCC4)F",null,0.3421,2.837,5.119,439.4,1,3,28.16,0.1515,5,null,"ABS LGc mGc"]
["MMV665904","",null,"COCCN1C(=Nc2ccccc2C1=O)C",null,3.561,1.685,1.685,218.3,0,4,44.12,0.1765,3,null,"ABS LGc mGc"]
["FH1g","",null,"O=C(NOCCCCCC(=O)NO)c1ccc(F)cc1",null,2.963,0.4101,1.467,284.3,3,6,87.66,0.5,10,null,"ABS LGc mGc"]
["MMV693182","",null,"O=C(NC(C)CNC(=O)C(O)C(C)(C)CO)c1cc(ccc1F)C#N",null,2.928,0.5224,0.5224,351.4,4,7,122.4,0.4,10,null,"ABS LGc mGc"]
["TCMDC-132030","",null,"c1ccc(cc1)c2ccc3c(c2)c(c4ccccc4n3)N",null,0.5506,2.898,4.106,270.3,1,2,38.91,0.04167,1,null,"ABS LGc mGc"]
["TCMDC-135234","",null,"CCn1c(nnc1Sc2ccc(c(c2)C#N)N(=O)=O)c3cccc(c3)Cl",null,-0.06334,4.027,4.027,385.8,0,7,100.3,0.2143,6,null,"ABS LGc mGc"]
["MMV000561","",null,"CCCN(CCC)CCCNC(=O)c1cc2c(nn(C)c2s1)c3ccc(OC)c(OC)c3",null,2.158,2.424,4.531,458.6,1,7,68.62,0.3824,13,null,"ABS LGc mGc"]
["MMV008173","",null,"COc1cc(OC)cc(c1)N2C(=O)N(Cc3ccc(cc3)C(C)(C)C)c4ccccc4S2(=O)=O",null,-1.3,4.188,4.188,480.6,0,7,76.15,0.1622,6,null,"ABS LGc mGc"]
["MMV007881","",null,"CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2occc2)cc1",null,1.328,3.388,3.388,378.5,1,6,79.62,0.4074,11,null,"ABS LGc mGc"]
["MMV666071","",null,"Cc1oc(CN2CCC(CC2)C(=O)Nc3ccc(cc3)c4cc5ccccc5[nH]4)cc1",null,1.779,3.379,4.557,413.5,2,5,61.27,0.1714,6,null,"ABS LGc mGc"]
["PC24","",null,"CS(=O)c1ccc(cc1)c1cnc2ccc(nn12)c1cccc(c1)C(=O)NC1CC1",null,0.7353,2.939,2.939,416.5,1,6,76.36,0.1765,6,null,"ABS LGc mGc"]
["PC29","",null,"CS(=O)c1ccc(cc1)c1cnc2ccc(nn12)c1cccc(c1)C(=O)N1CCCCC1",null,0.6293,3.827,3.827,444.5,0,6,67.57,0.1389,5,null,"ABS LGc mGc"]
["NCGC00017142","Clofilium tosylate",null,"CCCCCCC[N+](CC)(CC)CCCCc1ccc(cc1)Cl",null,1.893,2.902,7.183,339,0,1,0,0.5652,13,null,"ABS LGc mGc"]
["TCMDC-133924","",null,"c1cc(ccc1CN2CCC(CC2)CCN3CCCCC3)c4ccc(cc4)c5[nH]c6ccc(cc6n5)F",null,1.751,4.477,6.293,496.7,1,4,35.16,0.1667,7,null,"ABS LGc mGc"]
["TCMDC-134265","",null,"c1cc2c(cc1c3cc(c(nc3)N)S(=O)(=O)N4CCCCC4)c(ccn2)c5ccncc5",null,-0.0134,2.917,2.632,445.5,1,7,102.1,0.1111,4,null,"ABS LGc mGc"]
["HL33","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)c1cc2ccccc2nc1",null,-1.441,5.149,5.149,467.4,0,4,47.78,0.075,3,null,"ABS LGc mGc"]
["MMV396705","",null,"c12c(C(=O)N(C)C(=O)N1C)n(Cc3cccc(OC)c3)c(Oc4ccccc4)n2",null,2.455,2.423,2.423,392.4,0,8,80.28,0.1563,5,null,"ABS LGc mGc"]
["TCMDC-131288","",null,"CCNC1=NC2=C(CC(CC2)C(C)(C)C)C3(S1)CCC(CC3)C(C)(C)C",null,-0.0112,2.775,5.356,376.6,1,2,24.39,0.1429,4,null,"ABS LGc mGc"]
["TCMDC-137578","",null,"COc1ccc2c(c1)c(c3ccc(cc3n2)Cl)NCCCCN4CCNCC4",null,3.288,2.606,3.273,398.9,2,5,49.42,0.2258,7,null,"ABS LGc mGc"]
["MMV000619","",null,"CCCCC(O)(C(CN1CCOCC1)c2ccc(Cl)cc2)c3ccc(Cl)cc3",null,1.559,4.045,5.103,422.4,1,3,32.7,0.2667,8,null,"ABS LGc mGc"]
["PP16","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1ccncc1",null,-0.0243,3.743,3.743,406.4,1,5,63.57,0.08824,3,null,"ABS LGc mGc"]
["MMV668808","",null,"Nc1ncc(nc1c2ccc(nc2)C(F)(F)F)c3ccc(cc3)C#N",null,0.6369,2.908,3.684,341.3,1,5,88.48,0.1481,4,null,"ABS LGc mGc"]
["CLM-1","",null,"CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)S(=O)(=O)C",null,1.343,2.502,2.502,427.5,0,7,98.47,0.125,4,null,"ABS LGc mGc"]
["TCMDC-137461","",null,"CCCCN(CCCC)CCCCNc1c2ccccc2nc3c1cccc3",null,1.327,3.393,6.192,377.6,1,3,28.16,0.4,12,null,"ABS LGc mGc"]
["MMV022478","",null,"Clc1cccc(c1)c2cnn3ccc(nc23)C(=O)Nc4ccc(cc4)N5CCNCC5",null,1.887,3.017,3.312,432.9,2,7,74.56,0.1429,5,null,"ABS LGc mGc"]
["MMV396797","",null,"n1(nc(C)c2c3ccc(OC)c(OC)c3)c2ncc(C#N)c1N",null,1.964,1.017,2.288,309.3,1,7,98.46,0.16,4,null,"ABS LGc mGc"]
["TCMDC-135308","",null,"Cc1cccc(n1)c2nc3ccc(cc3c(n2)Nc4ccncc4)N(C)C",null,0.8908,2.893,3.235,356.4,1,6,66.83,0.1333,4,null,"ABS LGc mGc"]
["MMV666093","",null,"CCCC(N1CCN(CC1)C(=O)c2occc2)c3nnnn3C4CCCCC4",null,3.565,-0.2573,3.054,386.5,0,8,80.29,0.2258,7,null,"ABS LGc mGc"]
["TCMDC-134670","",null,"Cc1cccc(n1)c2nc3ccc(cc3c(n2)Nc4ccncc4)OC",null,0.6273,3.163,3.163,343.4,1,6,72.82,0.1379,4,null,"ABS LGc mGc"]
["MMV024443","",null,"CN(C(=O)c1cc2c(cccc2[nH]1)c3cncnc3)c4ccccc4",null,1.395,3.368,3.368,328.4,1,5,61.88,0.1429,4,null,"ABS LGc mGc"]
["MMV000481","",null,"CCOc1cc(cc(Cl)c1O)C2NCCc3cc(OCC)c(OCC)cc23",null,2.226,2.553,4.069,391.9,2,5,59.95,0.2414,7,null,"ABS LGc mGc"]
["MMV396770","",null,"c(n1)(nc(NNC(=O)c(cc2)ccc2)cc1N(CCC3)C3)N(C4)CCC4",null,2.503,1.712,2.173,352.4,2,7,73.39,0.2069,6,null,"ABS LGc mGc"]
["MMV020500","",null,"CNCCCNc1ccnc2cc(Cl)ccc12",null,3.247,0.8647,2.154,249.7,2,3,36.95,0.2778,5,null,"ABS LGc mGc"]
["MMV666070","",null,"FC(F)(F)c1cccc(CNC2CCN(CC2)c3ccc(cc3)C(=O)NC4CCCC4)c1",null,0.6427,2.598,4.836,445.5,2,4,44.37,0.2286,8,null,"ABS LGc mGc"]
["MMV000653","",null,"CCOc1ccccc1CNC(=O)C2C(N(CC(C)C)C(=O)c3ccccc23)c4cccs4",null,-0.04646,4.604,4.604,462.6,1,5,58.64,0.25,9,null,"ABS LGc mGc"]
["MMV006455","",null,"CCCN(CCC)CC(O)COc1ccccc1C(=O)Nc2ccccc2",null,2.411,2.178,3.815,370.5,2,5,61.8,0.4286,12,null,"ABS LGc mGc"]
["MMV001246","",null,"CSc1ccccc1C(=O)Nc2nc(cs2)c3ccccn3",null,1.747,3.118,3.118,327.4,1,4,54.88,0.2083,5,null,"ABS LGc mGc"]
["TCMDC-132663","",null,"c1cc(cc(c1)Cl)c2cnn3c2nc(cc3)C(=O)Nc4ccc(cc4)N5CCNCC5",null,1.887,3.017,3.312,432.9,2,7,74.56,0.1429,5,null,"ABS LGc mGc"]
["MMV665820","",null,"COc1ccc2C(=O)C=C(Oc2c1)C(Cl)(Cl)Cl",null,1.875,3.416,3.416,293.5,0,3,39.44,0.1111,2,null,"ABS LGc mGc"]
["PP19","",null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2ccc(C)nc2)N(C)C1=O",null,-0.1285,4.379,4.379,434.4,0,5,52.71,0.08333,3,null,"ABS LGc mGc"]
["PP17","",null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2ccncc2)N(C)C1=O",null,0.04121,4.036,4.036,420.4,0,5,52.71,0.08571,3,null,"ABS LGc mGc"]
["MMV007273","",null,"COc1cc(cc(OC)c1O)c2nc(c3ccc(Sc4ccccc4)cc3)c([nH]2)c5ccccc5",null,-1.447,5.838,5.838,480.6,2,5,67.37,0.1795,7,null,"ABS LGc mGc"]
["TCMDC-141357","",null,"CN1CCC(CC1)N(Cc2ccc(cc2)c3ccc(cc3)Cl)C(=O)Cn4c5ccccc5c(=O)cc4CCc6cccc(c6F)F",null,-0.3356,4.944,6.167,640.2,0,5,45.55,0.1961,10,null,"ABS LGc mGc"]
["MMV666025","",null,"OC(Cn1nnc2ccccc12)Cn3c4ccc(Br)cc4c5cc(Br)ccc35",null,1.455,4.206,4.206,500.2,1,5,55.87,0.125,4,null,"ABS LGc mGc"]
["MMV000011","Doxycycline hydrochloride",null,"C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O",null,2.667,-0.01463,-0.2456,444.4,6,10,181.6,0.05714,2,null,"ABS LGc mGc"]
["MMV000028","Trimethoprim",null,"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",null,3.14,0.5,1.52,290.3,2,7,105.5,0.2273,5,null,"ABS LGc mGc"]
["MMV396744","",null,"n1(CCc2ccccc2F)c3c(nc4c(cccc4)n3)c(C(=O)NCC(C)C)c1N",null,0.9723,2.626,3.671,405.5,2,6,85.83,0.2121,7,null,"ABS LGc mGc"]
["TCMDC-141558","",null,"CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)c3ccc(cc3)c4ccc(cc4C)NC(=O)OC",null,0.5225,4.572,6.815,617.7,1,6,61.88,0.3125,15,null,"ABS LGc mGc"]
["PP12","",null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2ccc(N)nc2)N(C)C1=O",null,-0.03351,3.402,3.555,435.4,1,6,78.73,0.08333,3,null,"ABS LGc mGc"]
["AV9","",null,"BrC1=CC=C(C2=CC=C(CNCC3CCNCC3)O2)C=C1",null,3.084,1.457,3.392,349.3,2,3,37.2,0.2174,5,null,"ABS LGc mGc"]
["TCMDC-124930","",null,"CS(=O)(=O)c1cccc2sc(nc12)N1CCN(CC1)C(=O)c1ccc(o1)N(=O)=O",null,1.984,1.742,1.499,436.5,0,10,129.5,0.1563,5,null,"ABS LGc mGc"]
["MMV000917","",null,"COc1ccc2C3CC(=Nc4ccccc4N3C(=O)c2c1OC)c5ccc(C)cc5",null,0.37,4.439,4.439,398.5,0,5,51.13,0.08824,3,null,"ABS LGc mGc"]
["MMV396633","",null,"c1(OCC)c(OCC)cc(cc1Cl)CN([H])C(C)C(O)c2ccccc2",null,1.771,2.604,4.103,363.9,2,4,50.72,0.3462,9,null,"ABS LGc mGc"]
["MMV396723","",null,"N1(CC(=O)c(ccc(Cl)c2Cl)c2)c3c(cccc3)N(CCN4CCCCC4)C1=N",null,2.074,3.055,3.799,431.4,1,5,54.02,0.1875,6,null,"ABS LGc mGc"]
["MMV665841","",null,"CCCc1cc(O)c2C3=C(CN(C)CC3)C(=O)Oc2c1",null,3.707,1.723,2.364,273.3,1,4,53.68,0.09091,2,null,"ABS LGc mGc"]
["MMV007875","",null,"COc1ccc2nc(C)cc(Nc3ccc(Cl)cc3)c2c1",null,0.8199,4.582,4.582,298.8,1,3,34.15,0.1304,3,null,"ABS LGc mGc"]
["MMV665939","",null,"Fc1ccc(cc1)C(=O)Nc2ccsc2C(=O)NC3CCCCC3",null,1.206,4.045,4.045,346.4,2,4,58.2,0.2308,6,null,"ABS LGc mGc"]
["MMV020505","",null,"CN(C)CCCNCc1oc(cc1)c2ccc(F)c(Cl)c2",null,2.868,1.826,3.68,310.8,1,3,28.41,0.3182,7,null,"ABS LGc mGc"]
["TCMDC-134862","",null,"Cc1cc(nc(n1)NCCc2ccccc2OC)N[C@@H](Cc3ccccc3)C(=O)NCCOc4ccccc4",null,0.1011,2.909,4.896,525.6,3,8,97.4,0.3571,15,null,"ABS LGc mGc"]
["MMV007092","",null,"CCOc1ccc(CN2CCN(CC(O)COc3ccc(OCC(O)CN4CCN(Cc5ccc(OCC)cc5)CC4)cc3)CC2)cc1",null,3.21,2.926,3.38,662.9,2,10,90.34,0.3462,18,null,"ABS LGc mGc"]
["MMV396704","",null,"c12c(ncnc1N(CC3)CCN3C)c4c(ccc(Cl)c4)[nH]2",null,3.078,2.231,2.921,301.8,1,5,48.05,0.04167,1,null,"ABS LGc mGc"]
["MMV666095","",null,"CCCc1c(C)nc2ccc(Br)cc2c1O",null,1.765,4.057,4.057,280.2,1,2,33.12,0.1176,2,null,"ABS LGc mGc"]
["M 344","",null,"ONC(=O)CCCCCCNC(=O)c1ccc(cc1)N(C)C",null,3.618,0.5473,1.729,307.4,3,6,81.67,0.5,11,null,"ABS LGc mGc"]
["TCMDC-124807","",null,"c1cc(cc(c1)NC(=O)c2ccc(o2)N(=O)=O)c3cccc(n3)c4ccc(cc4)F",null,-0.4076,3.885,3.885,403.4,1,7,100.9,0.1818,6,null,"ABS LGc mGc"]
["MMV008127","",null,"CN1CCN(CC1)c2c3CCCc3c(C#N)c4nc5ccccc5n24",null,2.785,2.343,2.89,331.4,0,5,47.57,0.06897,2,null,"ABS LGc mGc"]
["MMV642941","",null,"NC(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(nc3)C(F)(F)F",null,0.849,2.507,2.32,358.3,2,5,94.89,0.1429,4,null,"ABS LGc mGc"]
["MMV396652","",null,"c1(C(c2cccs2)N(CCN3c4ccccc4)CC3)c(C)c(C)sc1NC(c5ccccc5)=O",null,0.1489,4.431,5.631,487.7,1,4,35.58,0.1842,7,null,"ABS LGc mGc"]
["TCMDC-140608","",null,"CC(C)CNCc1cccc(c1)c2ccccc2CN(C3CCN(CC3)Cc4ccccc4)C(=O)NCCc5ccccc5",null,-0.248,4.444,6.749,588.8,2,5,47.61,0.3125,15,null,"ABS LGc mGc"]
["CUDC-101","CUDC-101",null,"COC1=CC2=C(C(NC3=CC=CC(C#C)=C3)=NC=N2)C=C1OCCCCCCC(NO)=O",null,0.5287,1.993,3.825,434.5,3,8,105.6,0.3824,13,null,"ABS LGc mGc"]
["HL21","",null,"FC(F)(F)c1cc(ccc1)N1C(=O)C=Cc2cnc3ccc(cc3c21)c1ccc(C)nc1",null,-0.906,4.615,4.615,431.4,0,4,47.78,0.08333,3,null,"ABS LGc mGc"]
["TCMDC-123475","",null,"CNC(=S)NN=C(C)c1ccccn1",null,4.185,1.091,1.091,208.3,2,4,49.31,0.2857,4,null,"ABS LGc mGc"]
["MMV396726","",null,"c1(C#N)nc(Cc2cccc(cccc3)c23)oc1N(CC4)CCN4C(c5ccccc5)c6ccccc6",null,-0.2708,5.052,6.202,484.6,0,5,56.3,0.1667,7,null,"ABS LGc mGc"]
["MMV666069","",null,"COc1ccc(CCN2CCC(CN(C)Cc3cnn(c3)c4ccccc4)CC2)cc1",null,3.08,2.304,4.466,418.6,0,5,33.53,0.2647,9,null,"ABS LGc mGc"]
["TCMDC-138205","",null,"Cc1ccc(cc1)C(=O)Nc2ccc(cc2O)Nc3ccnc4c3ccc(c4)c5ccccn5",null,-0.9976,4.298,4.298,446.5,3,6,87.14,0.1579,6,null,"ABS LGc mGc"]
["MMV396719","",null,"n1(c2c(cccc2)n3)c3c4c(cccc4)NC1(C)c5cccc(OC)c5",null,2.126,3.059,4.12,341.4,1,4,39.08,0.06667,2,null,"ABS LGc mGc"]
["TCMDC-138416","",null,"CN(C)CCN(C)Cc1cccc(c1)c2ccc3c(ccnc3c2)Nc4ccc(cc4Cl)F",null,1.83,3.774,5.39,463,1,4,31.4,0.2222,8,null,"ABS LGc mGc"]
["KS17","",null,"CC(CCCN(CC)CC)NC1=CC(C2=CC=C(C(F)(F)F)C=C2)=C(C#N)C(N31)=NC4=C3C=CC=C4",null,0.4994,4.059,6.534,493.6,1,5,56.36,0.2821,11,null,"ABS LGc mGc"]
["MMV666596","",null,"CSC1=NC(=Nc2c(C)cccc2C)C3(CCC(CC3)C(C)(C)C)N1c4ccc(Cl)cc4",null,-1.521,3.357,7.218,468.1,0,3,27.96,0.1143,4,null,"ABS LGc mGc"]
["MMV665972","",null,"Oc1ccc2ccccc2c1C(NC(=O)Cc3ccccc3)c4ccc(Cl)cc4",null,-0.1199,5.345,5.345,401.9,2,3,49.33,0.1875,6,null,"ABS LGc mGc"]
["MMV009127","",null,"CC1CCN(Cc2c(O)ccc3C=C(C(=O)Oc23)c4nc5ccccc5s4)CC1",null,1.593,3.645,4.767,406.5,1,5,66.57,0.09091,3,null,"ABS LGc mGc"]
["DDD01038630","",null,"Cc1cccc(NC(=O)c2cccc(OCc3nnnn3C)c2)n1",null,2.693,1.542,1.542,324.3,1,8,94.82,0.2308,6,null,"ABS LGc mGc"]
["TCMDC-132071","",null,"COc1cc2C(CN(CCc2c(Cl)c1OC)C(=O)C(F)(F)F)c1ccccc1",null,1.514,4.428,4.428,413.8,0,4,38.77,0.1667,5,null,"ABS LGc mGc"]
["NCGC00134795","",null,"COc1ccccc1Cn2c(nc3c2nccc3)CN[S+](=O)(c4cccc(c4)N(=O)=O)[O-]",null,1.414,1.756,2.085,453.5,1,10,137.9,0.2286,8,null,"ABS LGc mGc"]
["MMV666124","",null,"CC(=O)c1ccc(NC(=O)CSc2nc(ns2)c3ccccc3Cl)cc1",null,0.9887,3.882,3.882,403.9,1,5,71.95,0.25,7,null,"ABS LGc mGc"]
["MMV665901","",null,"Brc1ccc(cc1)c2oc(cc2)C(=O)Nc3ccc(CN4CCOCC4)cc3",null,1.771,3.585,3.77,441.3,1,5,54.71,0.1935,6,null,"ABS LGc mGc"]
["MMV007577","",null,"Cc1ccccc1OCCSc2nc3ccc(NC(=O)c4ccccc4)cc3s2",null,-0.5307,5.457,5.457,420.5,1,4,51.22,0.25,8,null,"ABS LGc mGc"]
["TCMDC-131456","",null,"CCC(CSC1CCCCC1)N(C)CCN(C)C(CC)CSC2CCCCC2",null,2.929,1.983,6.311,428.8,0,2,6.48,0.4483,13,null,"ABS LGc mGc"]
["NCGC00168085","SUBEROYLANILIDE HYDROXAMIC ACID",null,"O=C(Nc1ccccc1)CCCCCCC(=O)NO",null,3.306,0.733,2.101,264.3,3,5,78.43,0.5263,10,null,"ABS LGc mGc"]
["NCGC00093976","Idarubicin",null,"C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccccc5C4=O)O)(C(=O)C)O)N)O",null,0.5482,0.2542,1.618,497.5,5,10,176.6,0.075,3,null,"ABS LGc mGc"]
["TCMDC-133872","",null,"c1cc(ccc1CN2CCC(C2)N)c3ccc(cc3)c4[nH]c5ccc(cc5n4)F",null,2.092,3.091,3.617,386.5,2,4,57.94,0.1212,4,null,"ABS LGc mGc"]
["MMV008455","",null,"COc1ccc(cc1)C2C(C(=O)Nc3cccc(OC)c3)c4ccccc4C(=O)N2C5CCCCC5",null,0.1472,5.709,5.709,484.6,1,6,67.87,0.175,7,null,"ABS LGc mGc"]
["TCMDC-131808","",null,"CCN(CC)C(NCCCCCCNC(=NC(=N)Nc1ccc(Cl)c(Cl)c1)N(CC)CC)=NC(=N)Nc1ccc(Cl)c(Cl)c1",null,0.2545,3.159,3.73,686.5,6,10,127,0.4667,21,null,"ABS LGc mGc"]
["TCMDC-135561","",null,"Cc1ccc(cc1)S(=O)(=O)N(CCCN2CCC(CC2)N3CCCCC3)c4cc(sc4C(=O)OC)c5ccc(cc5)Cl",null,1.268,3.669,5.006,630.3,0,7,70.16,0.2391,11,null,"ABS LGc mGc"]
["MMV634140","",null,"Clc1ccc2nc(cc(c2c1)C(=O)NCCN1CCCC1)NCCN1CCOCC1",null,3.443,2.045,2.114,432,2,7,69.73,0.2727,9,null,"ABS LGc mGc"]
["NCGC00141020","",null,"CN1CCN(CC1)Cc1c(O)ccc2c1OC(=C(Oc1ccc(CC)cc1)C2=O)C(F)(F)F",null,2.099,3.134,4.092,462.5,1,6,66.15,0.1667,6,null,"ABS LGc mGc"]
["GM47","",null,"ClC1=C(Cl)C=C(N=C2N3C(NCC4=CC=CO4)=CC(C(F)(F)F)=C2C#N)C3=C1",null,0.1671,3.634,5.04,425.2,1,5,66.26,0.1613,5,null,"ABS LGc mGc"]
["AV24","",null,"N#CC1=CC=C(C2=CC=C(CNCC3CCNCC3)O2)C=C1",null,3.36,0.9207,2.479,295.4,2,4,60.99,0.25,6,null,"ABS LGc mGc"]
["MMV000704","",null,"c1(Nc(cc2)ccc2N(CC3)CCN3C)c4c(ccc(OC)c4)ncc1C(OCC)=O",null,2.01,3.064,3.46,420.5,1,7,66.93,0.2059,7,null,"ABS LGc mGc"]
["Pracinostat (SB939)","Pracinostat (SB939)",null,"CCCCC1=NC2=C(N1CCN(CC)CC)C=CC(=C2)/C=C/C(=O)NO",null,3.028,0.6107,2.867,358.5,2,6,70.39,0.4074,11,null,"ABS LGc mGc"]
["MMV007695","",null,"COc1ccc(cc1N2C(=O)C3C(C2=O)C4(C(=O)C3(C(=C4c5ccc(C)cc5)c6ccc(C)cc6)c7ccccc7)c8ccccc8)C(=O)C",null,-2.315,4.886,4.886,657.8,0,6,80.75,0.1228,7,null,"ABS LGc mGc"]
["MMV665794","",null,"FC(F)(F)c1cccc(Nc2nc3ccccc3nc2Nc4cccc(c4)C(F)(F)F)c1",null,-0.2576,5.859,5.859,448.4,2,4,49.84,0.1714,6,null,"ABS LGc mGc"]
["MMV665944","",null,"COc1ccc(CN2CCN(Cc3ccccc3)CC2)c(O)c1",null,3.842,1.842,2.765,312.4,1,4,35.94,0.2,5,null,"ABS LGc mGc"]
["AV23","",null,"FC(F)(F)C1=CC=C(C2=CC=C(CNCC3CCNCC3)O2)C=C1",null,2.567,1.769,3.553,338.4,2,3,37.2,0.2308,6,null,"ABS LGc mGc"]
["MMV020788","",null,"Oc1ccccc1CNCC23CC4CC(CC(C4)C2)C3",null,2.052,1.254,3.837,271.4,2,2,32.26,0.1739,4,null,"ABS LGc mGc"]
["MMV665934","",null,"Brc1ccc(cc1)c2cc3C(=O)c4ccccc4c3nn2",null,-0.1008,4.097,4.097,337.2,0,3,42.85,0.04167,1,null,"ABS LGc mGc"]
["MMV396669","",null,"n1c(cc(C)nc1Nc(cc2)ccc2NC(CCc3ccccc3)=O)N4CCCC4",null,0.9822,2.853,4.163,401.5,2,6,70.15,0.2424,8,null,"ABS LGc mGc"]
["TCMDC-137895","",null,"CC(=NNC(=S)NCCc1ccccn1)c1ccccn1",null,2.308,1.898,1.898,299.4,2,5,62.2,0.3182,7,null,"ABS LGc mGc"]
["HL34","",null,"FC(F)(F)c1cc(ccc1)N1c2c3cc(ccc3ncc2C=CC1=O)c1cc2cn[NH]c2cc1",null,-0.7172,5.001,5.001,456.4,1,5,63.57,0.07692,3,null,"ABS LGc mGc"]
["MMV000304","",null,"CCOc1ccc(Nc2c3ccccc3nc4ccccc24)cc1",null,0.301,4.856,4.856,314.4,1,3,34.15,0.1481,4,null,"ABS LGc mGc"]
["MMV396736","",null,"n(CC(CNCC1CCCO1)O)(c2c3cc(Cl)cc2)c4c3cc(Cl)cc4",null,1.181,2.524,4.346,393.3,2,4,46.42,0.2069,6,null,"ABS LGc mGc"]
["DDD01259521","",null,"CCN1N=CC(Br)=C1CN(C)S(=O)(=O)C1=CC=C(C)C=C1",null,1.797,2.917,2.917,372.3,0,5,55.2,0.2273,5,null,"ABS LGc mGc"]
["TG101209","",null,"CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)N4CCN(CC4)C",null,1.997,2.829,3.866,509.7,3,9,102.5,0.2051,8,null,"ABS LGc mGc"]
["ZM 447439","",null,"COc1cc2c(ncnc2cc1OCCCN1CCOCC1)Nc1ccc(cc1)NC(=O)c1ccccc1",null,1.306,3.609,3.893,513.6,2,9,97.84,0.2619,11,null,"ABS LGc mGc"]
["MMV666599","",null,"Brc1ccc(C=CC2=NC(=O)c3ccccc3O2)cc1",null,1.461,3.65,3.65,328.2,0,3,43.1,0.09091,2,null,"ABS LGc mGc"]
["MMV689260","",null,"Fc1ccccc1CCC(=O)NC(C)CNC(=O)C(O)C(C)(C)CO",null,3.16,1.043,1.043,354.4,4,6,98.66,0.44,11,null,"ABS LGc mGc"]
["MMV396632","",null,"c1(OCC)c(OC)cc(cc1Cl)CN([H])CC(O)c2ccccc2",null,2.432,1.999,3.326,335.8,2,4,50.72,0.3333,8,null,"ABS LGc mGc"]
["TCMDC-135398","",null,"COc1cc(ccc1OCCN2CCCC2)NC(=O)c3c(cc(s3)c4ccc(cc4)Cl)NC(=O)c5ccncc5",null,0.764,4.168,4.71,577.1,2,8,92.79,0.2727,12,null,"ABS LGc mGc"]
["MMV665969","",null,"COc1cccc(c1)C(=O)NC(c2ccc(C)cc2)c3cc(Cl)c4cccnc4c3O",null,-0.1769,4.873,4.873,432.9,2,5,71.45,0.1765,6,null,"ABS LGc mGc"]
["TCMDC-124790","",null,"Cc1nc2ccc(F)cc2n1C1CCN(CC1)C(=O)Cc1cc(C)ccc1C",null,0.9641,4.677,4.677,379.5,0,4,38.13,0.129,4,null,"ABS LGc mGc"]
["MMV666106","",null,"O=C(NC1CCCCC1)C(N(CCc2ccccc2)C(=O)c3occc3)c4cccs4",null,0.6444,4.617,4.617,436.6,1,5,62.55,0.2941,10,null,"ABS LGc mGc"]
["TCMDC-124791","",null,"COc1cccc(CC(=O)N2CCC(CC2)n2c(C)nc3ccc(C)cc23)c1",null,1.872,4.246,4.246,377.5,0,5,47.36,0.1613,5,null,"ABS LGc mGc"]
["MMV020912","",null,"Cc1ccc(cc1NCc2cc(Cc3ccccc3)ccc2O)c4oc5ccccc5n4",null,-0.4468,3.907,6.503,420.5,2,4,58.29,0.1667,6,null,"ABS LGc mGc"]
["TCMDC-125531","",null,"CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc12",null,5.087,3.047,4.296,480.6,1,6,52.19,0.1795,7,null,"ABS LGc mGc"]
["Vorinostat (SAHA, MK0683)","Vorinostat (SAHA, MK0683)",null,"O=C(Nc1ccccc1)CCCCCCC(=O)NO",null,3.306,0.733,2.101,264.3,3,5,78.43,0.5263,10,null,"ABS LGc mGc"]
["MMV019074","",null,"CCN1CCN(CC1)c2cc(C)c3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3n2",null,2.335,2.974,3.053,434.5,1,7,66.93,0.2,7,null,"ABS LGc mGc"]
["MMV665852","",null,"Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl",null,0.4183,5.57,5.57,350,2,3,41.13,0.1905,4,null,"ABS LGc mGc"]
["HL20","",null,"FC(F)(F)c1ccc(cn1)c1cc2c(cc1)ncc1C=CC(=O)N(c3cc(ccc3)C(F)(F)F)c12",null,-0.6795,4.845,4.845,485.4,0,4,47.78,0.1026,4,null,"ABS LGc mGc"]
["TCMDC-137977","",null,"CC(C)(C)c1ccc(cc1)c2cc3c([nH]2)ccc4c3c(nc(n4)N)N",null,0.6239,2.511,4.175,331.4,3,5,93.61,0.07143,2,null,"ABS LGc mGc"]
["MMV006558","",null,"Cc1cc(C)c2CN(Cc3ccccc3Cl)COc2c1",null,1.622,3.407,4.263,287.8,0,2,12.47,0.09091,2,null,"ABS LGc mGc"]
["CLM9f","",null,"NC1=NC=C(C2=CC=C(C(N3CC(O)C3)=O)C=C2)N=C1C4=CC=C(C(F)(F)F)C=C4",null,1.006,2.372,2.866,414.4,2,6,92.34,0.1515,5,null,"ABS LGc mGc"]
["MMV665786","",null,"Clc1ccc2OC(=O)C=C(NC3CCN(CCCc4ccccc4)CC3)c2c1",null,1.341,4.034,4.985,396.9,1,4,45.48,0.1935,6,null,"ABS LGc mGc"]
["MMV396663","",null,"c1(C(c(cccn2)c2)N3CCC(CC3)Cc4ccccc4)c(C)c(C)sc1NC(=O)c5ccco5",null,0.2552,3.714,5.314,485.6,1,5,58.37,0.2051,8,null,"ABS LGc mGc"]
["MMV665899","",null,"Fc1ccccc1C(=O)N(Cc2ccc(Cl)cc2)c3ccccn3",null,0.9497,3.319,3.319,340.8,0,3,33.2,0.1923,5,null,"ABS LGc mGc"]
["MMV022029","",null,"CN1CCC(CC1)NCc2cccc(c2)c3ccc(cc3)S(=O)(=O)NCc4ccccc4",null,2.079,2.195,3.906,449.6,2,5,61.44,0.2286,8,null,"ABS LGc mGc"]
["MMV674192","",null,"Nc1ncc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CC(O)C4",null,1.006,2.372,2.866,414.4,2,6,92.34,0.1515,5,null,"ABS LGc mGc"]
["4-iodo-SAHA","4-iodo-SAHA",null,"IC1=CC=C(NC(CCCCCCC(NO)=O)=O)C=C1",null,2.94,0.9484,2.708,390.2,3,5,78.43,0.5,10,null,"ABS LGc mGc"]
["DDD01251134","",null,"CCCN1N=CC=C1C(=O)N1CCN(CC1)C1CCC2=C(C1)C=CC=C2",null,3.324,0.9884,2.8,352.5,0,5,41.37,0.1724,5,null,"ABS LGc mGc"]
["MMV019202","",null,"CCOc1cccc(c1)C(=O)Nc2ccc(cc2)c3nc4ccccc4[nH]3",null,0.9682,3.934,3.934,357.4,2,5,67.01,0.2,6,null,"ABS LGc mGc"]
["MMV666023","",null,"C(c1ccccc1)n2c(N=Nc3c(Nc4ccccc4)ccc5ccccc35)nc6ccccc26",null,-2.331,6.569,6.569,453.5,1,5,54.57,0.15,6,null,"ABS LGc mGc"]
["PC28","",null,"CS(=O)c1ccc(cc1)c1cnc2ccc(nn12)c1cccc(c1)C(=O)N1CCNCC1",null,2.476,1.858,2.48,445.5,1,7,79.6,0.1389,5,null,"ABS LGc mGc"]
["MMV080034","",null,"n1c(N)c2c(cccc2)nc1Nc3cccc(F)c3",null,1.548,2.06,2.477,254.3,2,4,63.83,0.09524,2,null,"ABS LGc mGc"]
["NCGC00091935","Ergotamine D-tartrate",null,"O=C(O)[C@H](O)[C@@H](O)C(=O)O.CN2C[C@@H](C=C1c3cccc4ncc(C[C@H]12)c34)C(=O)N[C@]5(C)O[C@]8(O)N(C5=O)[C@@H](Cc6ccccc6)C(=O)N7CCC[C@H]78.CN2C[C@@H](C=C1c3cccc4ncc(C[C@H]12)c34)C(=O)N[C@]8(C)O[C@]7(O)N([C@@H](Cc5ccccc5)C(=O)N6CCC[C@H]67)C8=O",null,"","","","",null,null,"","",null,null,"ABS LGc mGc"]
["NCGC00095098","TENIPOSIDE",null,"COc1cc(cc(OC)c1O)[C@@H]6c2cc8OCOc8cc2C(O[C@@H]4O[C@@H]3COC(O[C@H]3[C@H](O)[C@H]4O)c5cccs5)C7COC(=O)[C@H]67",null,0.9974,1.286,1.286,656.7,3,13,160.8,0.1132,6,null,"ABS LGc mGc"]
["NCGC00093644","Amsacrine hydrochloride",null,"COc1cc(ccc1Nc2c3ccccc3nc4c2cccc4)NS(=O)(=O)C",null,0.9113,3.253,3.253,393.5,2,6,80.32,0.1613,5,null,"ABS LGc mGc"]
["NCGC00163697","CHROMOMYCIN A3",null,"[H][C@]1(CC2=CC3=CC(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(O)=O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O",null,0.383,2.386,1.678,1185,9,27,379.6,0.2222,20,null,"ABS LGc mGc"]
["NCGC00024379","EMETINE",null,"CC[C@H]1CN2CCC3=CC(=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]4NCCC5=CC(=C(OC)C=C45)OC)OC",null,5.087,3.047,4.296,480.6,1,6,52.19,0.1795,7,null,"ABS LGc mGc"]
["NCGC00094047","Ivermectin",null,"CC[C@@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C\\6CO[C@@H]7[C@H](O)\\C(=C/[C@@H](C(=O)O3)[C@]67O)C)O2",null,0.1475,3.328,3.328,875.1,3,14,170.1,0.1176,8,null,"ABS LGc mGc"]
["NCGC00091112","Chlorure de methylrosanilinum",null,"CN(=C1C=CC(=C(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C)C=C1)C",null,3.882,1.809,4.052,373.5,1,3,6.48,0.1333,4,null,"ABS LGc mGc"]
["NCGC00167495","METHYL VIOLET",null,"C\\N=C1/C=C\\C(C=C1)=C(/c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C",null,4.537,2.08,4.506,357.5,0,3,18.84,0.1379,4,null,"ABS LGc mGc"]
["MMV007474","",null,"COc1cc2CCN(C)C3Cc4ccc(Oc5cc(CC6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4",null,1.473,3.622,4.273,608.7,1,8,72.86,0.05882,3,null,"ABS LGc mGc"]
["TCMDC-124286","",null,"c1ccc2c(c1)c(c3ccccc3n2)NCCCCCCCCCNc4c5ccccc5nc6c4cccc6",null,-0.9516,4.977,6.605,512.7,2,4,49.84,0.2727,12,null,"ABS LGc mGc"]
["PM3b","Jozibrevine C",null,"CC1Cc2ccc(c(O)c2C(C)N1)c1c(C)c(c(O)c2c1cccc2OC)c1c(O)c2c(cccc2OC)c(c2ccc3CC(C)NC(C)c3c2O)c1C",null,-0.03896,4.004,5.972,724.9,6,8,123.4,0.08197,5,null,"ABS LGc mGc"]
["MMV007977","",null,"Clc1ccc(C=CC2=NC(=O)c3ccccc3O2)cc1",null,1.053,3.58,3.58,283.7,0,3,43.1,0.09091,2,null,"ABS LGc mGc"]
["MMV666009","",null,"CN1C(N(C)c2ccccc12)c3ccc4OCOc4c3",null,1.629,2.977,2.828,268.3,0,4,24.94,0.04348,1,null,"ABS LGc mGc"]
["MMV019758","",null,"COc1ccc(cc1OC)C(=O)Nc2ccc3nc(cc(C)c3c2)N4CCCCC4",null,1.13,3.162,4.194,405.5,1,6,63.69,0.1818,6,null,"ABS LGc mGc"]
["MMV006962","",null,"Clc1ccc(cc1)C(=O)Nc2ccc(cc2)c3nc4cc(NC(=O)c5ccc(Cl)cc5)ccc4[nH]3",null,-0.1223,5.321,5.321,501.4,3,6,86.88,0.1795,7,null,"ABS LGc mGc"]
["TCMDC-137913","",null,"c1ccc2c(c1)c(ccn2)NCCCCCCNc3ccnc4c3cccc4",null,0.6946,3.15,4.232,370.5,2,4,49.84,0.2903,9,null,"ABS LGc mGc"]
["MMV665898","",null,"COc1cc(cc(OC)c1OC)C(=O)Nc2ccc(cc2)c3nc4ccccc4[nH]3",null,1.223,3.22,3.22,403.4,2,7,85.47,0.2121,7,null,"ABS LGc mGc"]
["HL44","",null,"FC(F)(F)c1cc(ccc1)N1c2c3cc(ccc3ncc2C=CC1=O)c1ccc2OCOc2c1",null,-1.098,4.738,4.738,460.4,0,5,53.35,0.07692,3,null,"ABS LGc mGc"]
["MMV665807","",null,"Oc1ccc(Cl)cc1C(=O)Nc2cccc(c2)C(F)(F)F",null,1.856,4.304,4.304,315.7,2,3,49.33,0.1818,4,null,"ABS LGc mGc"]
["PM10","Jozilebomine A",null,"CC1Cc2ccc(c(O)c2C(C)N1)c1cc(c(O)c2c1cc(C)cc2OC)c1c(O)c2c(cccc2OC)c(c2ccc3CC(C)NC(C)c3c2O)c1C",null,-0.03896,4.021,5.972,724.9,6,8,123.4,0.08197,5,null,"ABS LGc mGc"]
["MMV396635","",null,"n12c(nc(c3ccc(Cl)s3)cc1C(F)(F)F)cc(C(=O)NC(CC4)CCN4Cc5ccccc5)n2",null,0.594,3.963,4.953,520,1,6,62.53,0.1795,7,null,"ABS LGc mGc"]
["MMV396681","",null,"n1(nc(C)cc1NC(=O)c(cccc2C(F)(F)F)c2)c3scc(c(ccc(OCO4)c45)c5)n3",null,0.6027,4.478,4.478,472.4,1,7,78.27,0.1622,6,null,"ABS LGc mGc"]
["YA1","",null,"C[n+]1c2ccccc2cc3c1c4ccccc4[n-]3",null,1.298,1.406,4.698,232.3,0,2,3.88,0,0,null,"ABS LGc mGc"]
["DDD01245291","",null,"OC1(CN2CCC(CC2)OC2=CC=CC(=C2)C(F)(F)F)CCNC1",null,3.257,0.8473,2.646,344.4,2,4,44.73,0.1923,5,null,"ABS LGc mGc"]
["TCMDC-136481","",null,"CN1CCCN(CC1)Cc2cccc(c2)c3ccc(cc3)NS(=O)(=O)c4cccc5c4nccc5",null,1.942,3.427,3.971,486.6,1,6,65.54,0.1538,6,null,"ABS LGc mGc"]
["MMV007285","",null,"CCOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1",null,0.7782,4.449,4.449,298.8,1,3,34.15,0.1739,4,null,"ABS LGc mGc"]
["MMV019064","",null,"COc1cccc(c1)c2nn(C)c3sc(cc23)C(=O)NCCN4CCN(CC4)c5ccccc5F",null,1.406,3.547,4.177,493.6,1,7,62.63,0.2051,8,null,"ABS LGc mGc"]
["TCMDC-136195","",null,"CCn1c2c(cnc(c2nc1c3c(non3)N)c4cccc(c4)NC(=O)Nc5cccc(c5)C#N)OCCCN",null,1.067,2.768,1.86,538.6,4,13,195.8,0.2727,12,null,"ABS LGc mGc"]
["TCMDC-136289","",null,"Cc1ccc(c(c1)C)n2c(nc3c2ncnc3Nc4ccc(cc4)c5ccncc5)C",null,-0.5416,4.773,4.773,406.5,1,6,68.52,0.1143,4,null,"ABS LGc mGc"]
["TCMDC-139597","",null,"FC(F)(F)c1cccc(c1)S(=O)(=O)NCC1CCCN(CCCCCNC(=O)\\C=C\\c2ccc(Cl)c(Cl)c2)C1",null,1.133,3.668,5.719,606.5,2,6,78.51,0.3415,14,null,"ABS LGc mGc"]
["MMV667489","",null,"N1C(c2cccc(cccc3)c23)C(CC=C4)C4c5c1c(Cl)ccc5C(OC)=O",null,0.892,4.229,5.461,389.9,1,3,38.33,0.09375,3,null,"ABS LGc mGc"]
["MMV019741","",null,"Cc1ccc(C)c(Cn2c(nc3ccccc23)N4CCC(CC4)C(=O)NCc5cccs5)c1",null,0.2646,3.269,4.937,458.6,1,5,50.16,0.1892,7,null,"ABS LGc mGc"]
["MMV019199","",null,"COc1cccc(Nc2nc(N)c3ccccc3n2)c1",null,2.175,1.932,2.581,266.3,2,5,73.06,0.1364,3,null,"ABS LGc mGc"]
["Belinostat (PXD101)","Belinostat (PXD101)",null,"C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)/C=C/C(=O)NO",null,3.006,0.2316,1.322,318.3,3,6,95.5,0.2609,6,null,"ABS LGc mGc"]
["KS45","",null,"ClC1=CC(C2=C(C#N)C(N3C(NCCNCC)=C2)=NC4=C3C=CC=C4)=CC=C1Cl",null,0.552,3.673,4.512,424.3,2,5,65.15,0.2188,7,null,"ABS LGc mGc"]
["KS42","",null,"FC(C=C1)=CC=C1C2=C(C#N)C(N3C(NCCNCC)=C2)=NC4=C3C=CC=C4",null,"1",2.457,3.641,373.4,2,5,65.15,0.2258,7,null,"ABS LGc mGc"]
["GM48","",null,"ClC1=C(Cl)C=C(N=C2N3C(NCC4=CC=CS4)=CC(C(F)(F)F)=C2C#N)C3=C1",null,0.06894,4.008,5.563,441.3,1,4,53.12,0.1613,5,null,"ABS LGc mGc"]
["MMV396749","",null,"C12(Nc(cccc3)c3c4n1c5c(cccc5)n4)C(=O)Nc(ccc(OC)c6)c26",null,2.223,2.472,2.597,368.4,2,6,68.18,0.0303,1,null,"ABS LGc mGc"]
["MMV665897","",null,"COc1ccc2nc(N)nc(C)c2c1",null,3.724,0.6733,1.738,189.2,1,4,61.03,0.06667,1,null,"ABS LGc mGc"]
["MMV665850","",null,"Oc1ccc(Cl)cc1CNc2nc3ccccc3[nH]2",null,2.542,1.585,3.287,273.7,3,4,60.94,0.1429,3,null,"ABS LGc mGc"]
["TCMDC-137914","",null,"c1ccc2c(c1)cc(c3c2cccc3)CNCCCN4CCN(CC4)CCCNCc5cc6ccccc6c7c5cccc7",null,0.41,4.166,6.452,580.8,2,4,30.54,0.24,12,null,"ABS LGc mGc"]
["MMV020275","",null,"Clc1ccc2nc(cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2c1)c5ccncc5",null,0.4439,3.634,3.739,457,1,5,58.12,0.1622,6,null,"ABS LGc mGc"]
["SJ000032725","",null,"CCCCCOc1ccc(cc1)N(C(C)=O)C1=C(C(=O)c2ccccc2C1=O)N1CCCCC1",null,0.2271,4.653,4.653,460.6,0,6,66.92,0.2432,9,null,"ABS LGc mGc"]
["MMV396717","",null,"c([nH]nc1c2c(O)cc(C)c(Cl)c2)(C3=O)c1C(c4ccccc4F)N3CCc(cc5)ccc5OC",null,0.2092,4.998,4.998,491.9,2,6,78.45,0.1538,6,null,"ABS LGc mGc"]
["MMV000620","",null,"CC(O)(C(CN1CCCCC1)c2ccccc2)c3ccc(Cl)cc3",null,2.228,3.042,4.546,343.9,1,2,23.47,0.1923,5,null,"ABS LGc mGc"]
["CAY10398","",null,"ONC(=O)CCCCCNC(=O)c1ccc(cc1)N(C)C",null,4.008,0.2993,1.178,293.4,3,6,81.67,0.4762,10,null,"ABS LGc mGc"]
["MMV020942","",null,"CCC(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1",null,3.557,2.97,2.97,307.4,1,6,73.34,0.3182,7,null,"ABS LGc mGc"]
["MMV665946","",null,"CC(=CCN1CCC(CC1)C(=O)Nc2ccc(cc2)c3nc4ccccc4[nH]3)C",null,2.737,2.845,3.835,388.5,2,5,61.02,0.1875,6,null,"ABS LGc mGc"]
["TCMDC-124178","",null,"CN1c2ccc(cc2C(C)(C)C11Oc2c(C=C1)cc(Br)cc2N(=O)=O)N(=O)=O",null,-0.3445,2.893,4.149,446.3,0,8,104.1,0.06452,2,null,"ABS LGc mGc"]
["MMV086103","",null,"CC1=CC(=O)Oc2c1ccc3oc(C(=O)c4ccc(C)cc4)c(C)c23",null,0.6087,4.537,4.537,332.3,0,4,60.42,0.07143,2,null,"ABS LGc mGc"]
["MMV396665","",null,"c1(sc(cc2c(c3CC2)c4ccc3)c4n1)NC(=O)c(cc5OC)cc(OC)c5OC",null,1.013,4.061,4.061,420.5,1,6,69.68,0.1765,6,null,"ABS LGc mGc"]
["MMV019746","",null,"Cc1ccc(Cl)cc1N2CCN(CCCNC(=O)C3CCN(CC3)c4nc5ccccc5[nH]4)CC2",null,2.466,3.4,4.21,495.1,2,7,67.5,0.2051,8,null,"ABS LGc mGc"]
["TCMDC-124840","",null,"CCc1n[nH]c(C(=O)NC2CCN(CC3(CCCCC3)c3ccc(OC)cc3)CC2)c1C",null,2.524,1.775,4.452,438.6,2,6,70.25,0.2286,8,null,"ABS LGc mGc"]
["MMV645672","",null,"C12=C(c3c(cccc3)C1=O)Nc4c(cccc4)SC2c5ccccc5",null,-1.195,5.476,5.476,341.4,1,2,29.1,0.03448,1,null,"ABS LGc mGc"]
["MMV007978","",null,"CCOc1ccc(CCNC(=O)c2cccs2)cc1OCC",null,1.78,3.552,3.552,319.4,1,4,47.56,0.3913,9,null,"ABS LGc mGc"]
["MMV670401","",null,"Nc1ncc(cc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CC[C@@H](O)C4",null,0.8355,2.729,2.942,427.4,2,5,79.45,0.1471,5,null,"ABS LGc mGc"]
["MMV000326","",null,"Cc1ccc2nc(C)cc(Nc3cccc(c3)C(F)(F)F)c2c1",null,0.7033,4.992,4.992,316.3,1,2,24.92,0.12,3,null,"ABS LGc mGc"]
["Monensin","Monensin",null,"CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C",null,1.598,1.414,3.009,670.9,4,11,153.4,0.1961,10,null,"ABS LGc mGc"]
["TCMDC-125200","",null,"CCOc1ccc(cc1OCC)c2c(non2)NC(=O)c3cccc(c3)Cl",null,1.012,3.89,3.89,387.8,1,7,86.48,0.2759,8,null,"ABS LGc mGc"]
["MMV000020","OZ277",null,"CC(C)(N)CNC(=O)C[C@@H]1CC[C@@]2(CC1)OOC3(O2)C4CC5CC(CC3C5)C4",null,2.175,1.527,1.934,392.5,2,6,82.81,0.1563,5,null,"ABS LGc mGc"]
["MI-136","",null,"N#CC1=CC2=CC(CN3CCC(NC4=C(C=C(CC(F)(F)F)S5)C5=NC=N4)CC3)=CC=C2N1",null,0.8001,3.389,5.011,470.5,2,6,80.63,0.1892,7,null,"ABS LGc mGc"]
["MMV020660","",null,"COc1ccc(cc1OC)c2nonc2NC(=O)c3cccc(Cl)c3",null,1.739,3.417,3.417,359.8,1,7,86.48,0.2222,6,null,"ABS LGc mGc"]
["MMV665800","",null,"CCOc1cc(Cl)c(cc1OCC)C(C)NC(=O)c2ccccc2",null,1.161,4.429,4.429,347.8,1,4,47.56,0.32,8,null,"ABS LGc mGc"]
["HW27","",null,"FC(F)(F)c1ccc(cc1)C(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,1.491,2.919,3.881,524.6,0,7,60.47,0.09524,4,null,"ABS LGc mGc"]
["SJ000001054","",null,"Fc1ccc(cc1)N(C(C)=O)C1=C(C(=O)c2ccccc2C1=O)N1CCOCC1",null,1.223,2.578,2.578,394.4,0,6,66.92,0.125,4,null,"ABS LGc mGc"]
["MMV976386","",null,"CC(C)(CO)C(O)C(=O)NCC(C)NC(=O)CC(C)C",null,4.214,0.3868,0.3868,288.4,4,6,98.66,0.5263,10,null,"ABS LGc mGc"]
["TCMDC-134180","",null,"c1cc2c(cc1c3cc(c(nc3)N)S(=O)(=O)N4CCOCC4)c(ccn2)c5ccncc5",null,0.4742,2.802,1.929,447.5,1,8,111.3,0.1111,4,null,"ABS LGc mGc"]
["TCMDC-134893","",null,"Cc1cc(nc(n1)NCCc2ccccc2OC)N[C@@H](Cc3ccccc3)C(=O)NCc4cccc(c4)F",null,-0.2095,2.848,5.05,513.6,3,7,88.17,0.3171,13,null,"ABS LGc mGc"]
["MMV665943","",null,"Nc1ccc(cc1)c2nc3cc(Cc4ccc5[nH]c(nc5c4)c6ccc(N)cc6)ccc3[nH]2",null,0.4949,3.498,4.065,430.5,4,6,109.4,0.1053,4,null,"ABS LGc mGc"]
["MMV085499","",null,"NC(=O)c1ccc(cc1)c2nc(cnc2N)c3ccc(cc3)C#N",null,0.8541,1.743,2.207,315.3,2,6,118.7,0.1538,4,null,"ABS LGc mGc"]
["TCMDC-124478","",null,"Cc1cc(n2c(n1)c(c(n2)C)c3ccc(cc3)Cl)Nc4ccncc4",null,0.3343,3.737,3.737,349.8,1,5,55.11,0.1071,3,null,"ABS LGc mGc"]
["MMV006787","",null,"CC(C)CCNCC(O)Cn1c2ccccc2c3ccccc13",null,1.923,2.168,4.276,310.4,2,3,37.19,0.28,7,null,"ABS LGc mGc"]
["TCMDC-134776","",null,"Cc1cc(nc(n1)NCCc2ccccc2)N[C@@H](Cc3ccccc3)C(=O)NCCc4ccccc4",null,0.3067,2.819,5.301,479.6,3,6,78.94,0.3333,13,null,"ABS LGc mGc"]
["MMV672652","",null,"CS(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)S(=O)(=O)C5CC5",null,0.3877,3.409,3.409,437.5,0,6,81.4,0.1471,5,null,"ABS LGc mGc"]
["MMV666105","",null,"COCCN(C(C(=O)NCc1ccc(OC)cc1)c2ccc(cc2)C(C)C)C(=O)Cc3cccs3",null,1.787,4.201,4.201,494.6,1,6,67.87,0.3784,14,null,"ABS LGc mGc"]
["MMV011895","",null,"Nc1ccc(cc1)c2nc3cc(Oc4ccc(Oc5ccc6[nH]c(nc6c5)c7ccc(N)cc7)cc4)ccc3[nH]2",null,-0.4149,4.374,4.569,524.6,4,8,127.9,0.1304,6,null,"ABS LGc mGc"]
["MMV019780","",null,"Cc1cc(C)c2nc(sc2c1)N3CCC(CC3)C(=O)NCCCN4CCC(CC4)N5CCCCC5",null,3.087,2.634,4.544,497.7,1,6,51.71,0.2051,8,null,"ABS LGc mGc"]
["MMV666022","",null,"COc1ccc(cc1)C(=O)NC(c2ccccc2Cl)c3cc(Cl)c4cccnc4c3O",null,-0.3777,"5","5",453.3,2,5,71.45,0.1765,6,null,"ABS LGc mGc"]
["PBI.105","",null,"CC(Nc1cc(c(c2nc3cc(c(cc3n12)F)F)C#N)C(F)(F)F)c1ccc(cc1)Cl",null,-0.9244,3.768,5.592,450.8,1,4,53.12,0.1471,5,null,"ABS LGc mGc"]
["MMV006882","",null,"CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCCN(C)C",null,2.781,1.608,3.544,335.8,1,5,54.46,0.3333,8,null,"ABS LGc mGc"]
["MMV665799","",null,"COc1ccc(cc1)C(=O)Nc2ccc(Cl)cc2C(=O)Nc3ccncc3",null,1.157,3.479,3.479,381.8,2,6,80.32,0.2414,7,null,"ABS LGc mGc"]
["MMV000753","",null,"Oc1ccc(cc1)c2nc(c3ccc4oc5ccc(cc5c4c3)c6[nH]c(nc6c7ccccc7)c8ccc(O)cc8)c([nH]2)c9ccccc9",null,-1.403,7.223,7.223,636.7,4,7,111,0.1053,6,null,"ABS LGc mGc"]
["PC20","",null,"CS(=O)c1ccc(cc1)c1cnc2ccc(nn12)c1cccc(c1)C(=O)NCCOC",null,1.29,2.608,2.608,434.5,1,7,85.59,0.2353,8,null,"ABS LGc mGc"]
["KS8","",null,"FC(C(C=C1)=CC=C1C2=C(C#N)C(N3C(NCCNCC)=C2)=NC4=C3C=CC=C4)(F)F",null,0.7856,3.059,4.439,423.4,2,5,65.15,0.2353,8,null,"ABS LGc mGc"]
["TCMDC-138370","",null,"Cc1cc(NCCc2ccccc2)nc(NC(=N)Nc2ccccc2Cl)n1",null,0.8637,2.159,3.778,380.9,4,6,85.72,0.2759,8,null,"ABS LGc mGc"]
["MMV665891","",null,"c1ccc(cc1)c2ccc(cc2)c3nc4ccccc4[nH]3",null,1.319,4.85,4.85,270.3,1,2,28.68,0.08333,2,null,"ABS LGc mGc"]
["MMV665890","",null,"COc1ccc(cc1OC)c2nonc2NC(=O)c3cccc(C)c3",null,2.095,3.156,3.156,339.3,1,7,86.48,0.2222,6,null,"ABS LGc mGc"]
["MMV666125","",null,"CC1=C(C(=O)c2ccccc2C1=O)CC(=O)c3cccc(c3)N(=O)=O",null,0.2359,3.559,3.559,335.3,0,6,97.03,0.1481,4,null,"ABS LGc mGc"]
["CLM9i","",null,"OC1CCN(C1)C(=O)c1ccc(cc1)c1cnc(N)c(n1)c1ccc(cc1)C(F)(F)F",null,0.8316,2.471,3.193,428.4,2,6,92.34,0.1471,5,null,"ABS LGc mGc"]
["LLY-507","",null,"N#CC1=CC(C(NCCCN2CCCC2)=O)=CC(C3=CC=CC=C3N4CCN(CCN5C=C(C)C6=C5C=CC=C6)CC4)=C1",null,1.59,4.112,4.846,574.8,1,7,67.54,0.25,12,null,"ABS LGc mGc"]
["TCMDC-125778","",null,"CN(C)c1ccc2c(c1)Sc3cc(ccc3N2C(=O)CCCC(=O)O)N(C)C",null,2.412,0.8919,2.787,399.5,1,6,64.09,0.2333,7,null,"ABS LGc mGc"]
["MMV665798","",null,"FC(F)(F)c1cccc(Nc2nc(nc3ncccc23)c4ccccc4)c1",null,0.01475,4.686,4.686,366.3,1,4,50.7,0.1333,4,null,"ABS LGc mGc"]
["MMV019762","",null,"COc1cccc(c1)C(=O)Nc2ccc(cc2)c3nc4ccccc4[nH]3",null,1.167,3.504,3.504,343.4,2,5,67.01,0.1724,5,null,"ABS LGc mGc"]
["MMV000015","Mefloquine",null,"O[C@H]([C@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F",null,1.793,2.03,3.555,378.3,2,3,45.15,0.1429,4,null,"ABS LGc mGc"]
["MMV665888","",null,"Oc1ccccc1NC(=O)c2ccc(Oc3cccc(c3)C(=O)Nc4ccccc4O)cc2",null,0.6268,3.461,3.461,440.4,4,7,107.9,0.2222,8,null,"ABS LGc mGc"]
["MMV665806","",null,"CC1CCCCC1NCC(O)Cn2c(C)c(C)c3ccccc23",null,1.94,1.536,4.564,314.5,2,3,37.19,0.2,5,null,"ABS LGc mGc"]
["NCGC00095029","LASALOCID SODIUM",null,"CC[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]2CC[C@@]([C@@H](O2)C)(CC)O)C)C(=O)[C@@H](C)[C@H]([C@H](C)CCc3ccc(c(c3C(=O)O)O)C)O",null,0.04458,1.428,5.893,590.8,4,8,133.5,0.2955,13,null,"ABS LGc mGc"]
["NCGC00159455","Gefitinib",null,"Fc1ccc(cc1Cl)Nc2ncnc3cc(OC)c(cc23)OCCCN4CCOCC4",null,1.261,3.436,4.071,446.9,1,7,68.74,0.2353,8,null,"ABS LGc mGc"]
["NCGC00181140","CARBOQUONE",null,"NC(=O)OCC(OC)C=1C(=O)C(=C(C)C(=O)C=1N2CC2)N3CC3",null,3.226,0.1222,0.1222,321.3,1,8,101.7,0.28,7,null,"ABS LGc mGc"]
["NCGC00094135","Minocycline hydrochloride",null,"CN(C)c1ccc(c2c1C[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=C3C2=O)O)O)C(=O)N)O)N(C)C)O",null,2.495,-0.1889,0.4239,457.5,5,10,164.6,0.08333,3,null,"ABS LGc mGc"]
["TCMDC-142070","",null,"Cc1ccc2nc(C)cc(NN=Cc3ccc(cc3)N(=O)=O)c2c1",null,0.2318,3.768,3.768,320.3,1,6,83.1,0.1538,4,null,"ABS LGc mGc"]
["TCMDC-133351","",null,"COc1ccc(cn1)c2cc(cnc2N)c3ccc(cc3)S(=O)(=O)C",null,1.456,2.038,1.316,355.4,1,6,95.17,0.1481,4,null,"ABS LGc mGc"]
["NCGC00166288","ALAZANINI TRICLOFENAS",null,"CC[n+]1c2ccccc2sc1C=CC=C3N(c4ccccc4S3)CC",null,-0.186,2.692,5.342,365.5,0,2,7.12,0.1429,4,null,"ABS LGc mGc"]
["MMV020403","",null,"COc1ccc(cc1)c2cn3c(C(=O)Nc4ccccc4Cl)c(c5CCCCn2c35)c6ccccc6",null,-0.4133,6.139,6.139,496,1,5,47.67,0.1463,6,null,"ABS LGc mGc"]
["MMV390048","",null,"CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(nc3)C(F)(F)F",null,0.8186,2.704,2.591,393.4,1,5,85.94,0.1379,4,null,"ABS LGc mGc"]
["SGI-1027","",null,"O=C(NC1=CC=C(NC2=NC(N)=NC(C)=C2)C=C1)C(C=C3)=CC=C3NC4=CC=NC5=C4C=CC=C5",null,-0.5345,3.537,3.787,461.5,4,8,117.8,0.1795,7,null,"ABS LGc mGc"]
["MMV396785","Alexidine",null,"N=C(NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CCCC)CC)NCC(CCCC)CC",null,2.185,1.747,2.666,508.8,10,10,167.6,0.7714,27,null,"ABS LGc mGc"]
["MMV668647","",null,"Nc1ncc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CC[C@@H](O)C4",null,0.7749,2.472,3.193,428.4,2,6,92.34,0.1471,5,null,"ABS LGc mGc"]
["TCMDC-134051","",null,"CN1CCCc2cc(ccc2C1)NC(=O)C=Cc3ccc(o3)c4ccc(cc4F)F",null,1.243,3.324,4.07,408.4,1,4,45.48,0.1515,5,null,"ABS LGc mGc"]
["MMV666021","",null,"Cc1ccc(cc1)c2cc3C(=O)c4ccccc4c3nn2",null,0.5182,3.329,3.329,272.3,0,3,42.85,0.04167,1,null,"ABS LGc mGc"]
["MMV020750","",null,"COc1cc(cc(OC)c1O)c2nc(c3ccccc3)c([nH]2)c4ccccc4",null,0.3059,4.384,4.384,372.4,2,5,67.37,0.1613,5,null,"ABS LGc mGc"]
["TCMDC-135406","",null,"CCN(CC)CCCNc1nccc(n1)N1CCc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2C1",null,-0.1324,3.714,5.953,591.1,2,9,91.33,0.2826,13,null,"ABS LGc mGc"]
["MMV019738","",null,"Cc1[nH]c(cc1C(=O)NC2CCN(Cc3ccccc3)CC2)c4ccc(F)cc4",null,1.353,3.147,4.151,391.5,2,4,48.13,0.1875,6,null,"ABS LGc mGc"]
["MMV019670","",null,"O=C(Nc1ccc(cc1)N2CCN(Cc3ccccc3)CC2)c4cccs4",null,1.837,3.324,3.762,377.5,1,4,35.58,0.2,6,null,"ABS LGc mGc"]
["MMV007617","",null,"CC(C)c1ccc(Cn2c(CCNC(=O)C)nc3ccccc23)cc1",null,1.513,4.174,4.174,335.4,1,4,46.92,0.2593,7,null,"ABS LGc mGc"]
["TCMDC-136259","",null,"Fc1ccc(NC(=O)NC2CCN(CCCCCNC(=O)C3CC3c3ccc(Cl)c(Cl)c3)CC2)cc1C(F)(F)F",null,-0.1575,3.929,6.054,603.5,3,6,73.47,0.3256,14,null,"ABS LGc mGc"]
["TCMDC-137004","",null,"c1ccc2c(c1)nc(n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5)C(F)F",null,1.921,2.765,3.093,417.4,0,9,81.43,0.1176,4,null,"ABS LGc mGc"]
["MMV020490","",null,"Clc1ccc2nc(cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2c1)c5cccnc5",null,0.4439,3.683,3.739,457,1,5,58.12,0.1622,6,null,"ABS LGc mGc"]
["MMV674796","",null,"Nc1ncc(cc1c2ccc(cc2)C(F)(F)F)C(=O)NCc3ccccn3",null,0.825,2.503,2.405,372.3,2,5,80.9,0.2069,6,null,"ABS LGc mGc"]
["MMV001344","",null,"CC1CC(C)CN(C1)C(=O)c2ccc(Cl)cc2Cl",null,1.93,3.96,3.96,286.2,0,2,20.31,0.1053,2,null,"ABS LGc mGc"]
["TCMDC-138854","",null,"CC(=C)Cn1cc(c2c1cccc2)C3CCN(CC3)CCN4CCC(CC4)CNC(=O)c5ccc(cc5)c6ccc(cc6)C#N",null,1.585,4.558,5.705,599.8,1,6,64.3,0.24,12,null,"ABS LGc mGc"]
["MMV306025","",null,"C1(=NC(N(C)C2=O)=O)C2=NC(=NN1CC)c3ccc(C(=O)OC)cc3",null,3.777,1.509,1.509,341.3,0,9,109,0.1481,4,null,"ABS LGc mGc"]
["TCMDC-138009","",null,"c1ccc(cc1)CN2CCN(CC2)CCCCNc3c4ccccc4nc5c3cccc5",null,1.945,3.568,4.67,424.6,1,4,31.4,0.2222,8,null,"ABS LGc mGc"]
["MMV000604","",null,"COc1ccc(cc1)C2=CC(=O)Oc3c4CN(Cc5ccc(F)cc5)COc4ccc23",null,0.6895,4.266,4.25,417.4,0,5,51.91,0.1143,4,null,"ABS LGc mGc"]
["MMV666620","",null,"CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)C(=O)N5CCNCC5",null,2.298,1.675,1.898,461.5,1,8,96.67,0.1351,5,null,"ABS LGc mGc"]
["FH1u","",null,"O=C(NOCCCCCC(=O)NO)c1ccccc1F",null,2.963,0.3871,1.467,284.3,3,6,87.66,0.5,10,null,"ABS LGc mGc"]
["MMV665803","",null,"CCOc1cc(Cl)c(cc1OCC)C(C)NC(=O)c2cccc(OC)c2",null,1.346,4.197,4.197,377.9,1,5,56.79,0.3333,9,null,"ABS LGc mGc"]
["MMV688179","",null,"NC(=N)Nc1ccc(c(Cl)c1)c2oc(cc2)c3ccc(NC(=N)N)cc3Cl",null,1.033,2.173,2.913,403.3,6,7,136.9,0.2069,6,null,"ABS LGc mGc"]
["TCMDC-137751","",null,"c1ccc2c(c1)c(ccn2)NCCCCCCCCNc3ccnc4c3cccc4",null,0.4732,3.357,4.987,398.5,2,4,49.84,0.3333,11,null,"ABS LGc mGc"]
["Lestaurtinib","",null,"O=C(NC1)C2=C1C(C(C=CC=C3)=C3N45)=C4C6=C2C7=C(C=CC=C7)N6[C@@]8([H])C[C@](O)(CO)[C@]5(C)O8",null,1.01,3.15,3.15,439.5,3,7,88.65,0.025,1,null,"ABS LGc mGc"]
["TCMDC-133727","",null,"c1ccc(c(c1)NC(=O)Nc2ccc(c(c2)Cl)Cl)N3CCNCC3",null,2.012,2.738,3.468,365.3,3,5,56.4,0.1923,5,null,"ABS LGc mGc"]
["MMV667488","",null,"C12=C(C=C(C(=O)NCc(cccn3)c3)C(=N)N1CCc(cc4)ccc4OC)C(=O)N(C=CC=C5C)C5=N2",null,0.02178,3.314,3.314,494.5,2,9,114.4,0.1951,8,null,"ABS LGc mGc"]
["MMV305841","",null,"c12c(ncnc1NCCN(CC)CC)c3c(ccc(Br)c3)[nH]2",null,2.764,1.643,4.042,362.3,2,5,56.84,0.25,6,null,"ABS LGc mGc"]
["MMV006913","",null,"Cc1nc2ccccc2c(O)c1CC=C",null,2.901,3.1,3.1,199.2,1,2,33.12,0.125,2,null,"ABS LGc mGc"]
["NCGC00013067","cinchonine",null,"O[C@@H](c2ccnc1ccccc12)[C@H]4CC3CCN4C[C@@H]3C=C",null,2.879,1.919,2.82,294.4,1,3,36.36,0.12,3,null,"ABS LGc mGc"]
["MMV665864","",null,"CCCCNc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1",null,1.789,1.515,3.756,294.4,3,6,74.76,0.381,8,null,"ABS LGc mGc"]
["PM9","Dimer 9",null,"CC1Cc2c(C(C)N1)c(OC)cc(O)c2c1cc(c(O)c2c1cc(C)cc2OC)c1cc(c2c(O)cc(OC)c3C(C)NC(C)Cc23)c2cc(C)cc(OC)c2c1O",null,0.3459,4.037,5.518,784.9,6,10,141.9,0.1077,7,null,"ABS LGc mGc"]
["MMV020700","",null,"CC(=O)Nc1nnc(SCc2c(C)cc(cc2C)C(C)(C)C)s1",null,1.046,4.582,4.582,349.5,1,4,54.88,0.25,6,null,"ABS LGc mGc"]
["TCMDC-135853","",null,"COc1ccc(cc1OC)c2cc3c(c[nH]c3nc2)c4ccncc4",null,1.164,3.18,3.18,331.4,1,5,60.03,0.1429,4,null,"ABS LGc mGc"]
["TCMDC-137569","",null,"CCCCN1CCN(CC1)CCCCNc2c3ccccc3nc4c2cccc4",null,2.651,2.979,4.446,390.6,1,4,31.4,0.2813,9,null,"ABS LGc mGc"]
["UNC0646","",null,"CC(C)N(CC6)CCCN6C1=NC(NC3CCN(C5CCCCC5)CC3)=C2C(C=C(OCCCN4CCCCC4)C(OC)=C2)=N1",null,2.486,3.028,5.633,621.9,1,9,69.23,0.22,11,null,"ABS LGc mGc"]
["MMV011576","",null,"CCOC(=O)C1CCN(CC1)C(=O)CN2C(c3ccccc3C2=O)c4c[nH]c5ccccc45",null,2.168,3.582,3.582,445.5,1,7,82.71,0.1892,7,null,"ABS LGc mGc"]
["MMV023985","",null,"COc1ccc(cc1OC)c2cnc3ccc(nn23)N4CCCC4",null,2.515,2.19,2.718,324.4,0,6,51.89,0.1481,4,null,"ABS LGc mGc"]
["MMV884957","",null,"Fc1ccccc1CCCS(=O)(=O)C(C)CNC(=O)C(O)C(C)(C)CO",null,2.256,1.591,1.591,389.5,3,6,103.7,0.4231,11,null,"ABS LGc mGc"]
["MMV000340","",null,"CCN1C2=C(CCC2)C(=N)C3=C1CCCC3",null,2.743,2.97,2.97,216.3,1,2,28.78,0.05556,1,null,"ABS LGc mGc"]
["MMV018984","",null,"Cc1onc(NC(=O)c2ccc(cc2)c3ccccc3)c1",null,1.858,3.699,3.699,278.3,1,4,55.13,0.1739,4,null,"ABS LGc mGc"]
["MMV006704","",null,"CN(C)CCNc1cc(nc2ccccc12)c3ccccc3",null,2.652,2.174,3.662,291.4,1,3,28.16,0.2083,5,null,"ABS LGc mGc"]
["TCMDC-137979","",null,"CCOCn1c2ccc3c(c2cc1c4ccccc4)c(nc(n3)N)N",null,1.098,2.353,2.64,333.4,2,6,91.98,0.1429,4,null,"ABS LGc mGc"]
["MMV019313","",null,"CN1C(=O)c2cc(sc2c3ccccc13)C(=O)NCCCN4CCCCCC4",null,1.918,2.541,3.943,397.5,1,5,54.34,0.1935,6,null,"ABS LGc mGc"]
["MMV274073","",null,"c1(cc(C)nc(ccc(OC)c2)c12)Nc3ccccc3O",null,1.777,3.359,3.359,280.3,2,4,54.38,0.1304,3,null,"ABS LGc mGc"]
["MMV006706","",null,"n1(c2c(cccc2)n3)c3c(C#N)c(C)cc1N(CC4)CCN4C5CCCC5",null,1.982,2.88,4.309,359.5,0,5,47.57,0.09677,3,null,"ABS LGc mGc"]
["MMV000483","",null,"CCOc1cc2CCNC(c3cc(C)c(O)c(C)c3)c2cc1OCC",null,2.471,2.135,4.026,341.4,2,4,50.72,0.1852,5,null,"ABS LGc mGc"]
["MMV688279","",null,"CC1=Nc2ccc(Cl)cc2C(O)(N1CCN3CCCCC3)c4ccc(C)cc4",null,2.142,2.24,3.875,397.9,1,4,39.07,0.129,4,null,"ABS LGc mGc"]
["KDU691","KDU691",null,"CNC1=CC=C(C=C1)N(C)C(=O)C1=CN2C(C=N1)=NC=C2C1=CC=C(Cl)C=C1",null,1.649,2.288,3.271,391.9,1,6,62.53,0.1613,5,null,"ABS LGc mGc"]
["MMV007808","",null,"COc1nc(Nc2ccc(cc2)C(C)C)nc(OC)n1",null,2.132,3.686,3.686,274.3,1,6,69.16,0.2381,5,null,"ABS LGc mGc"]
["MMV009015","",null,"OC(COc1ccccc1C(=O)CCc2ccccc2)CN3CCCCC3",null,2.208,2.153,3.364,367.5,1,4,49.77,0.3103,9,null,"ABS LGc mGc"]
["MMV666067","",null,"COc1ccc(CNC2CCN(CC2)c3ccc(NC(=O)c4cccc(Cl)c4)cc3)cc1OC",null,0.6902,3.318,4.76,480,2,6,62.83,0.2432,9,null,"ABS LGc mGc"]
["MMV007113","",null,"c1ccc(cc1)C2=Nc3ccccc3N=C(c4ccccc4)c5ccccc25",null,-0.8078,5.649,5.649,358.4,0,2,24.72,0.0625,2,null,"ABS LGc mGc"]
["DDD01243506","",null,"CNC1=CC(C)=NC(NC2CCCN(C2)C2CC3=CC=CC=C3C2)=N1",null,2.992,1.197,3.642,337.5,2,5,53.08,0.1429,4,null,"ABS LGc mGc"]
["TCMDC-135184","",null,"COc1cccc(c1)Nc2c3cc(ccc3ncc2C(=O)N)c4ccc(cc4)S(=O)C",null,0.1025,3.413,3.413,431.5,2,6,94.31,0.1765,6,null,"ABS LGc mGc"]
["MMV011832","",null,"Oc1ccc2ccccc2c1CNc3nc4ccccc4[nH]3",null,1.341,1.914,3.575,289.3,3,4,60.94,0.12,3,null,"ABS LGc mGc"]
["MMV007574","",null,"O=C(Nc1ccc(cc1)C23CC4CC(CC(C4)(C2)c5ccccc5)C3)c6cccs6",null,-0.9223,4.494,4.494,413.6,1,2,29.1,0.1429,5,null,"ABS LGc mGc"]
["MMV009108","",null,"CCN(CC)S(=O)(=O)c1ccc(cc1)c2csc(Nc3ccc(C)c(C)c3)n2",null,0.1009,4.172,4.172,415.6,1,5,62.3,0.2333,7,null,"ABS LGc mGc"]
["MMV024035","",null,"O=C(Nc1ccccc1)c2ccc(s2)c3cc4ccncc4cc3OC5CCNCC5",null,0.974,3.193,4.071,429.5,2,5,63.25,0.1714,6,null,"ABS LGc mGc"]
["MMV390535","",null,"CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(F)nc3",null,1.009,2.094,1.562,343.4,1,5,85.94,0.1154,3,null,"ABS LGc mGc"]
["YM155","",null,"Cc1n(c2c([n+]1Cc3cnccn3)C(=O)c4ccccc4C2=O)CCOC",null,0.3249,-0.3795,3.692,363.4,0,7,77.96,0.1667,5,null,"ABS LGc mGc"]
["MMV007557","",null,"COc1ccc(CCNC(=O)c2cc(ccc2Sc3ccc(F)cc3)S(=O)(=O)N4CC(C)CC(C)C4)cc1OC",null,-0.8691,4.409,4.409,586.7,1,7,84.94,0.2558,11,null,"ABS LGc mGc"]
["MMV000013","HYDROXYCHLOROQUINE SULFATE",null,"CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12",null,3.05,0.9564,3.657,335.9,2,4,48.39,0.375,9,null,"ABS LGc mGc"]
["NCGC00166247","Quinaldine blue",null,"CC[n+]1c(ccc2c1cccc2)C=CC=C3C=Cc4ccccc4N3CC",null,-0.05025,2.431,6.199,353.5,0,2,7.12,0.1333,4,null,"ABS LGc mGc"]
["NCGC00093685","Bestatin hydrochloride",null,"CC(C)C[C@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccccc1)N)O",null,3.326,-1.56,-0.9857,308.4,4,6,112.7,0.4091,9,null,"ABS LGc mGc"]
["MMV666081","",null,"CCCc1c(C)nc2ccccc2c1O",null,2.731,3.242,3.242,201.3,1,2,33.12,0.125,2,null,"ABS LGc mGc"]
["NCGC00100597","",null,"CC(C)c1ccccc1OC=1C(=O)c2ccc(O)c(CN3CCN(C)CC3)c2OC=1C(F)(F)F",null,2.009,3.405,4.348,476.5,1,6,66.15,0.1622,6,null,"ABS LGc mGc"]
["NCGC00168786","DESERPIDINE",null,"COc1cc(cc(OC)c1OC)C(=O)O[C@@H]3C[C@@H]4CN5CCc2c6ccccc6nc2[C@H]5C[C@@H]4[C@@H]([C@H]3OC)C(=O)OC",null,"","","","",null,null,"","",null,null,"ABS LGc mGc"]
["DDD01077188","",null,"CN(Cc1cccc(F)c1)C(=O)CS(=O)(=O)Cc1c(Cl)cccc1Cl",null,2.221,2.28,2.28,404.3,0,4,54.45,0.2692,7,null,"ABS LGc mGc"]
["MMV665843","",null,"Oc1c2CCCCc2nc3ccccc13",null,2.788,2.823,2.823,199.2,1,2,33.12,0,0,null,"ABS LGc mGc"]
["MMV000986","",null,"c1(N(CC2)CCN2C)c3c(nc(Nc(ccc4O)cc4)n1)cccc3",null,2.478,2.383,2.811,335.4,2,6,64.52,0.1071,3,null,"ABS LGc mGc"]
["MMV007181","",null,"Cc1cc(Nc2ccc(OCc3ccccc3)cc2)nc4cc(O)ccc14",null,-0.01088,4.749,4.749,356.4,2,4,54.38,0.1667,5,null,"ABS LGc mGc"]
["MMV396664","",null,"c1(C(OCC)=O)c(cc(cc2)OC(=O)c(cc3OC)cc(OC)c3OC)c2n(c4ccccc4)c1C",null,-0.1822,4.965,4.965,489.5,0,8,85.22,0.2564,10,null,"ABS LGc mGc"]
["MMV020651","",null,"Clc1ccc(Cl)c(c1)c2oc(cc2)C(=O)Nc3ccc(CN4CCOCC4)cc3",null,1.157,4.381,4.32,431.3,1,5,54.71,0.1875,6,null,"ABS LGc mGc"]
["TCMDC-125702","",null,"Cc1cccc2c1nc(cc2NCCCCCCNc3cc(nc4c3cccc4C)C)C",null,-0.1529,3.628,5.701,426.6,2,4,49.84,0.2571,9,null,"ABS LGc mGc"]
["MMV666057","",null,"Clc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc3ccncc3)c(Cl)c1",null,0.1362,4.688,4.688,420.7,2,5,71.09,0.2069,6,null,"ABS LGc mGc"]
["CLM-18","",null,"CS(=O)(=O)c1ccc(cc1)c2cnn3ccc(cc23)c4cccc(c4)S(=O)(=O)C",null,1.322,2.787,2.787,426.5,0,6,85.58,0.125,4,null,"ABS LGc mGc"]
["10-Piperazine","10-Piperazine",null,"CC12OC3OC(C(C)C4CCC(C)C(CC1)C43OO2)N1CCNCC1",null,4.737,1.427,1.989,352.5,1,6,52.19,0.03448,1,null,"ABS LGc mGc"]
["DHA-piperazine","DHA-piperazine",null,"CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)N5CCNCC5)C",null,4.737,1.427,1.989,352.5,1,6,52.19,0.03448,1,null,"ABS LGc mGc"]
["PC22","",null,"CS(=O)c1ccc(cc1)c1cnc2ccc(nn12)c1cccc(c1)C(=O)NCC=C",null,0.8412,2.8,2.8,416.5,1,6,76.36,0.2121,7,null,"ABS LGc mGc"]
["PC18","",null,"CNC(=O)c1ccc(cc1)c1cnc2ccc(nn12)c1cccc(c1)S(C)(=O)=O",null,1.039,2.253,2.253,406.5,1,7,93.43,0.1563,5,null,"ABS LGc mGc"]
["NCGC00017042","Pyrvinium pamoate",null,"Cc1cc(c(n1c2ccccc2)C)/C=C/c3ccc4cc(ccc4[n+]3C)N(C)C",null,0.08662,2.55,6.34,382.5,0,3,12.05,0.125,4,null,"ABS LGc mGc"]
["SJ000032719","",null,"CCCCOc1ccc(cc1)N(C(C)=O)C1=C(C(=O)c2ccccc2C1=O)N1CCOCC1",null,1.288,3.339,3.339,448.5,0,7,76.15,0.2222,8,null,"ABS LGc mGc"]
["MMV007160","",null,"Cc1ccc(cc1)N2C3N(c4ccccc4C2N(c5ccccc35)S(=O)(=O)c6ccc(C)cc6)S(=O)(=O)c7ccc(C)cc7",null,-2.367,4.291,3.966,621.8,0,7,78,0.1,5,null,"ABS LGc mGc"]
["MMV674766","",null,"CS(=O)(=O)c1ccc(cc1)c2cnn3ccc(cc23)c4cccc(c4)S(=O)(=O)C",null,1.322,2.787,2.787,426.5,0,6,85.58,0.125,4,null,"ABS LGc mGc"]
["MMV006389","",null,"Fc1cccc(c1)C2Sc3ccccc3N=C4C2C(=O)c5ccccc45",null,-1.165,4.943,4.943,359.4,0,2,29.43,0.03333,1,null,"ABS LGc mGc"]
["MMV693183","",null,"Fc1cc(C(=O)NC(C)CNC(=O)C(O)C(C)(C)CO)c(F)cc1F",null,1.74,1.016,1.016,362.3,4,6,98.66,0.36,9,null,"ABS LGc mGc"]
["MMV688362","",null,"COc1cc(cc2cc(oc12)c3ccc(cc3)C4=NCCN4)C5=NCCN5",null,2.086,1.13,2.782,360.4,2,6,71.15,0.129,4,null,"ABS LGc mGc"]
["MMV665797","",null,"CCCCOC(=O)c1ccc(Nc2cc(C)nc3ccc(OC)cc23)cc1",null,0.5805,4.71,4.71,364.4,1,5,60.45,0.2759,8,null,"ABS LGc mGc"]
["AV43","",null,"FC(F)(F)C(C=C1)=CC=C1C2=CC=CC(CNCC3CCNCC3)=N2",null,2.59,1.543,3.228,349.4,2,3,36.95,0.2222,6,null,"ABS LGc mGc"]
["MMV007374","",null,"CCc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1",null,2.068,2.606,2.606,267.3,1,5,55.11,0.1364,3,null,"ABS LGc mGc"]
["AV48","",null,"C[N+](C)(CCCNCc1ccc(o1)c2ccc(cc2Br)Cl)Cc3ccccc3",null,1.767,2.829,5.811,462.8,1,3,25.17,0.3,9,null,"ABS LGc mGc"]
["MMV019662","",null,"COc1ccc(cc1)N2CCN(CC2)C(CNC(=O)C3CCCCC3)c4ccc5OCOc5c4",null,2.361,3.45,4.206,465.6,1,7,63.27,0.2105,8,null,"ABS LGc mGc"]
["TCMDC-140137","",null,"Cc1cccc2c1c(c[nH]2)C3CCN(CC3)CC4CCC(CC4)NC(=O)/C=C/c5ccc(c(c5)Cl)Cl",null,1.031,4.498,6.896,524.5,2,4,48.13,0.175,7,null,"ABS LGc mGc"]
["MMV019995","",null,"Brc1ccc2OCC(=Cc2c1)C(=O)NCCCN3CCC(CC3)N4CCCCC4",null,3.423,2.135,3.619,462.4,1,5,44.81,0.2188,7,null,"ABS LGc mGc"]
["GD39","",null,"CCNCc1cc(cc(c1O)Nc1nc2cc(c(cc2n1Cc1ccc(cc1)C(F)(F)F)F)F)C",null,-0.4437,2.907,5.214,490.5,3,5,62.11,0.2105,8,null,"ABS LGc mGc"]
["TCMDC-137750","",null,"c1ccc2c(c1)c(ccn2)NCCCCCCCCCNc3ccnc4c3cccc4",null,0.3763,3.473,5.274,412.6,2,4,49.84,0.3529,12,null,"ABS LGc mGc"]
["NCGC00101506","",null,"CCN1CCN(CC1)Cc1c(O)ccc2c1OC(=C(Oc1ccc(CC)cc1)C2=O)C(F)(F)F",null,1.89,3.374,4.453,476.5,1,6,66.15,0.1892,7,null,"ABS LGc mGc"]
["MMV000004","DHA",null,"C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4",null,2.363,2.19,2.19,284.3,1,5,57.15,0,0,null,"ABS LGc mGc"]
["MMV008160","",null,"CN1C=C(C(c2ccccc12)c3c[nH]c4ccccc34)c5ccc6ccccc6n5",null,-0.5947,5.8,5.8,387.5,1,3,31.92,0.05714,2,null,"ABS LGc mGc"]
["MMV019700","",null,"Clc1cc(NC(=O)c2oc(Br)cc2)ccc1N3CCCCC3",null,1.172,2.999,4.389,383.7,1,4,45.48,0.1667,4,null,"ABS LGc mGc"]
["MMV396703","",null,"c12c(ncnc1NCCN(CC)CC)c3c(ccc(Cl)c3)[nH]2",null,2.799,1.767,3.974,317.8,2,5,56.84,0.25,6,null,"ABS LGc mGc"]
["DC3","",null,"CCN(CC)Cc1ccc(cc1F)c1cnc2ccc(nn12)c1cccc(c1)S(C)=O",null,0.8763,3.057,4.539,436.5,0,5,50.5,0.2059,7,null,"ABS LGc mGc"]
["MMV001255","",null,"CCCCc1ccc(NS(=O)(=O)c2cc3CCN4C(=O)CCc(c2)c34)cc1",null,1.893,3.877,3.877,384.5,1,5,66.48,0.2,6,null,"ABS LGc mGc"]
["MMV665927","",null,"ClCC(=O)NCCOc1ccc(Cl)cc1Cl",null,2.817,2.67,2.67,282.6,1,3,38.33,0.375,6,null,"ABS LGc mGc"]
["BRD73842","",null,"Fc1ccccc1NC(=O)N1CCC2(CN(C(CO)c3[NH]c4cc(OC)ccc4c32)C(C)=O)CC1",null,"","","","",null,null,"","",null,null,"ABS LGc mGc"]
["MMV665894","",null,"CC(=O)c1sc(NC(=O)Nc2ccc(C)cc2C)nc1C",null,1.93,3.295,3.295,303.4,2,5,71.09,0.2273,5,null,"ABS LGc mGc"]
["MMV665906","",null,"Cc1ccc(c(O)c1)c2cc([nH]n2)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCCC4",null,1.195,2.681,2.681,440.5,3,8,115.4,0.1765,6,null,"ABS LGc mGc"]
["TCMDC-124917","",null,"CCc1c(c2nc(cc(n2n1)Nc3ccncc3)C)c4ccccc4",null,0.8662,3.598,3.598,329.4,1,5,55.11,0.1429,4,null,"ABS LGc mGc"]
["MMV666689","",null,"COc1ccc(cc1)Nc2nc(nc(n2)NN=Cc3ccc(cc3)O)Nc4ccc(cc4)N(=O)=O",null,-0.3398,3.781,3.781,472.5,4,12,162.4,0.2368,9,null,"ABS LGc mGc"]
["MMV000963","",null,"n1c(NCc2ccccc2)c3c(cccc3)nc1Nc(cc4)ccc4OC",null,0.6931,3.216,4.644,356.4,2,5,59.07,0.2,6,null,"ABS LGc mGc"]
["MMV665915","",null,"COc1ccc(cc1)c2nc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)sc2C",null,0.9587,2.784,2.784,420.5,1,6,85.36,0.2333,7,null,"ABS LGc mGc"]
["MMV000039","Artemisone",null,"C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4)N5CCS(=O)(=O)CC5",null,2.719,1.288,1.495,401.5,0,7,74.3,0.03226,1,null,"ABS LGc mGc"]
["PBI.19","",null,"CCN(CC)CCNC1=CC(C2=CC=C(C(F)(F)F)C=C2)=C(C#N)C3=NC4=C(N5CCOCC5)C=CC=C4N31",null,1.093,4.039,5.427,536.6,1,7,68.83,0.2326,10,null,"ABS LGc mGc"]
["HW22","",null,"CC(C)(C)c1ccc(cc1)NC(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,1.147,3.329,4.159,527.7,1,8,72.5,0.1163,5,null,"ABS LGc mGc"]
["MMV011522","",null,"Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl",null,1.184,2.823,3.588,284.7,2,4,63.83,0.09091,2,null,"ABS LGc mGc"]
["KAI407","KAI407",null,"CN(C(=O)C1=CN2C(C=N1)=NC=C2C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C(F)(F)F",null,0.9556,4.304,4.304,421.4,0,6,74.29,0.1765,6,null,"ABS LGc mGc"]
["KS44","",null,"CCNCCNC1=CC(C2=CC=CC(F)=C2)=C(C#N)C3=NC4=C(C=CC=C4)N31",null,"1",2.461,3.641,373.4,2,5,65.15,0.2258,7,null,"ABS LGc mGc"]
["MMV665840","",null,"Clc1ccc(cc1Cl)C(=O)Nc2ccc(cc2)c3nc4ccccc4[nH]3",null,0.2176,5.097,5.097,382.2,2,4,57.78,0.1379,4,null,"ABS LGc mGc"]
["MMV000006","Artemisinin",null,"C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4",null,2.204,2.9,2.9,282.3,0,5,53.99,0,0,null,"ABS LGc mGc"]
["MMV006656","",null,"CCOC(=O)C1=CN(C)C=C(C1c2cc(Br)c(OCC)c(OC)c2)C(=O)OCC",null,1.683,4.115,4.115,468.3,0,7,74.3,0.3333,10,null,"ABS LGc mGc"]
["MMV001041","",null,"OCCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc3ccccc13",null,1.139,2.86,3.748,349.2,3,5,70.07,0.2,5,null,"ABS LGc mGc"]
["MMV011567","",null,"COc1ccc(cc1Cl)C(=O)Nc2nonc2c3ccc(OC)c(OC)c3",null,1.844,3.212,3.212,389.8,1,8,95.71,0.2414,7,null,"ABS LGc mGc"]
["MMV006188","",null,"Clc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)NCc3occc3",null,1.872,2.414,2.414,382.9,1,6,79.62,0.2222,6,null,"ABS LGc mGc"]
["MMV673927","",null,"Nc1ncc(nc1c2ccc(nc2)C(F)(F)F)c3ccc4nccn4c3",null,1.14,2.753,3.082,356.3,1,6,81.99,0.1034,3,null,"ABS LGc mGc"]
["MMV007564","",null,"Cc1ccc(Cn2c(nc3ccccc23)N4CCC(CC4)C(=O)NCc5cccs5)cc1",null,0.4596,3.231,4.51,444.6,1,5,50.16,0.1944,7,null,"ABS LGc mGc"]
["MMV085583","",null,"CCCCCC(=O)N1C(C2=C(O)CC(CC2=Nc3ccccc13)c4ccc(OC)c(OC)c4)c5ccc(cc5)C(F)(F)F",null,-0.7672,6.706,6.706,592.6,1,6,71.36,0.2128,10,null,"ABS LGc mGc"]
["MMV019124","",null,"COc1cc(OC)cc(c1)C(=O)Nc2ccc(cc2)c3nc4ccccc4[nH]3",null,1.153,3.373,3.373,373.4,2,6,76.24,0.1935,6,null,"ABS LGc mGc"]
["CAY10603","",null,"ONC(=O)CCCCCCNC(=O)c1noc(c1)c1ccc(cc1)NC(=O)OC(C)(C)C",null,1.84,1.387,2.805,446.5,4,10,142.8,0.4545,15,null,"ABS LGc mGc"]
["TCMDC-137734","",null,"COc1ccc2c(c1)c(cc(n2)c3ccccc3)NCCCNc4cc(nc5c4cc(cc5)OC)c6ccccc6",null,-1.102,5.02,5.201,540.7,2,6,68.3,0.2174,10,null,"ABS LGc mGc"]
["MMV396693","",null,"C[n+]1c2ccccc2nc3c1cc(cc3)NCCO",null,2.673,0.3471,2.99,254.3,2,4,49.03,0.1429,3,null,"ABS LGc mGc"]
["","",null,"#N/A",null,"","","","",null,null,"","",null,null,"ABS LGc mGc"]
["MMV020746","MMV020746",null,"Cc1ccc(Oc2ncccc2C(=O)Nc3cccc4cccnc34)c(C)c1",null,-0.3161,3.845,3.845,369.4,1,5,64.11,0.1613,5,null,"ABS LGc mGc"]
["BRD-K74949371-001-01-3","",null,"C[C@H]1CN(C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc3ccc(cc3)C(F)(F)F)NC(=O)c4ccc(cc4)c5nccs5)[C@H](C)CO",null,1.497,4.574,4.574,681.7,3,10,124.1,0.2308,12,null,"ABS LGc mGc"]
["BRD-K38571893-001-01-9","",null,"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C",null,0.8331,2.093,3.623,593.8,1,9,99.62,0.1628,7,null,"ABS LGc mGc"]
["GP9","",null,"Clc1ccc(NC(=O)N(CC=C)CC(Cc2ccccc2O)c2ccccc2)cc1Cl",null,-0.8457,6.474,6.474,455.4,2,4,52.57,0.303,10,null,"ABS LGc mGc"]
["GNF-Pf-4512","",null,"CC(C)CCNCC(O)CN1C2=CC=C(Br)C=C2C3=CC(Br)=CC=C13",null,1.023,2.768,5.127,468.2,2,3,37.19,0.2593,7,null,"ABS LGc mGc"]
["BRD-K17570530-001-01-5","",null,"C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C",null,0.8331,2.093,3.623,593.8,1,9,99.62,0.1628,7,null,"ABS LGc mGc"]
["GNF-Pf-1340","",null,"CC(NCCN1CCNCC1)C2=CC(=CC3=C2CCC3(C)C)C(C)(C)C",null,3.344,1.65,4.064,357.6,2,3,27.3,0.2143,6,null,"ABS LGc mGc"]
["GP40","",null,"CN(=c1ccc-2nc3ccc(cc3sc2c1)N(C)C)C",null,4.213,1.409,3.549,285.4,1,3,16.13,0.04545,1,null,"ABS LGc mGc"]
["BRD-K16425675-019-01-0","",null,"COc1ccccc1NC(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(\\C=C\\c2ccccc2)cc1",null,1.257,3.339,4.522,425.5,2,5,53.6,0.1944,7,null,"ABS LGc mGc"]
["BRD-K77041516-001-01-2","",null,"C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C",null,0.8331,2.093,3.623,593.8,1,9,99.62,0.1628,7,null,"ABS LGc mGc"]
["MMV667491","",null,"C12=C(N=CN(CCCN(C)C)C1=N)Oc3c(ccc(cccc4)c34)C2c5ccc(OC)cc5",null,0.3772,3.261,5.221,440.5,1,6,63.37,0.1622,6,null,"ABS LGc mGc"]
["GNF-Pf-2103","",null,"COC1=CC=CC=C1NC2=CC(=NS(=O)(=O)C3=CC=CS3)C4=CC=CC=C4C2=O",null,0.1713,2.869,2.869,424.5,1,6,84.83,0.1563,5,null,"ABS LGc mGc"]
["MMV084032","Borrelidine",null,"CC1CC(C)CC(C)C(O)\\C(=C/C=C\\CC(OC(=O)CC(O)C(C)C1)C2CCCC2C(=O)O)\\C#N",null,0.9633,1.195,4.118,489.6,3,7,127.9,0.08333,3,null,"ABS LGc mGc"]
["BRD-K64741770-001-01-3","",null,"Cc1ccc(cc1)S(=O)(=O)N2CC[C@@H]3[C@H]2c4cc(ccc4N[C@H]3CO)c5cccc(c5)C(=O)N(C)C",null,2.134,2.642,2.454,505.6,2,7,89.95,0.15,6,null,"ABS LGc mGc"]
["GNF-Pf-4739","",null,"CC1=CC=NC(NC2=NC(=CS2)C3=CC=CC=N3)=C1",null,2.524,2.235,2.235,268.3,1,4,50.7,0.1429,3,null,"ABS LGc mGc"]
["GNF-Pf-2008","",null,"CC1=CC=C(C=C1)S(=O)(=O)N=C2C=C(SC3=NC4=CC=CC=C4N3)C(=O)C5=CC=CC=C25",null,-0.7611,3.648,3.648,459.5,1,6,92.25,0.1111,4,null,"ABS LGc mGc"]
["MMV000760","",null,"Oc1c(CN2CCN(CC2)c3ccccc3F)cc(Br)c4cccnc14",null,1.594,3.246,4.284,416.3,1,4,39.6,0.1034,3,null,"ABS LGc mGc"]
["MMV1542945","ACT-451840",null,"CC(C)(C)c1ccc(cc1)/C=C/C(=O)N(Cc1ccc(cc1)N1CCN(CC1)C(C)=O)[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1",null,2.264,3.564,4.533,751,0,9,91.2,0.2623,16,null,"ABS LGc mGc"]
["BRD-K28504277-001-01-8","",null,"CC(C)CC#Cc1ccc(cc1)[C@H]1[C@H](CO)N2CCCCN(C[C@H]12)C(=O)Nc1ccccc1",null,1.598,3.094,4.445,445.6,2,5,55.81,0.2222,8,null,"ABS LGc mGc"]
["GNF-Pf-4604","",null,"O=C(NC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2)C4=CC=CC(=N4)C(=O)NC5=CC=C(C=C5)C6=NC7=CC=CC=C7N6",null,0.1306,3.942,3.942,549.6,4,9,128.5,0.1667,8,null,"ABS LGc mGc"]
["BRD-K41549807-001-01-5","",null,"OC[C@H]1[C@H]([C@H]2CN(CCCCN12)C(=O)Nc1ccccc1F)c1ccc(\\C=C\\c2ccccc2)cc1",null,0.6424,3.636,4.952,485.6,2,5,55.81,0.175,7,null,"ABS LGc mGc"]
["BRD-K20449903-001-01-6","",null,"OC[C@@H]1[C@@H]([C@H]2CN(CCCCN12)S(=O)(=O)c1cccs1)c1ccc(\\C=C\\c2ccccc2)cc1",null,0.7927,3.1,3.904,494.7,1,5,60.85,0.1579,6,null,"ABS LGc mGc"]
["DM4","",null,"COc1ccc(cc1)CCNCC(O)CNc1nc2ccccc2n1Cc1ccc(F)cc1",null,1.149,1.818,3.747,448.5,3,6,71.34,0.3056,11,null,"ABS LGc mGc"]
["GNF-Pf-445","",null,"Cc1nc(c(o1)N2CCCCC2)P(c3ccccc3)(c4ccccc4)c5ccccc5",null,1.31,3.892,6.928,428.5,0,3,29.27,0.1429,5,null,"ABS LGc mGc"]
["GNF-Pf-403","",null,"CCOC(=O)C1=C(Cl)N=NC(C2=CC=CC=C2)=C1C3=CC=CC=C3",null,-0.09557,4.632,4.632,338.8,0,4,52.08,0.1923,5,null,"ABS LGc mGc"]
["GNF-Pf-5666","",null,"CN1C(NNC(N)=S)C(NNC(N)=S)N(C)C1=O",null,3.026,-0.5178,-0.4713,292.4,6,9,123.7,0.3333,6,null,"ABS LGc mGc"]
["BRD-K12503654-001-01-1","",null,"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2)Oc2ncc(cc2C1=O)C#Cc1ccccc1",null,1.433,3.26,3.26,497.6,1,7,82.97,0.2,8,null,"ABS LGc mGc"]
["BRD-K72492940-001-01-8","",null,"COc1ccccc1c2ccc3c(c2)[C@@H]4[C@@H](CCN4C(=O)C5CCC5)[C@@H](N3)CO",null,2.696,2.521,2.851,392.5,2,5,61.8,0.1515,5,null,"ABS LGc mGc"]
["GNF-Pf-5192","",null,"CCN1C(NNC(N)=S)C(NNC(N)=S)N(CC)C1=O",null,2.703,-0.1156,0.1189,320.4,6,9,123.7,0.4,8,null,"ABS LGc mGc"]
["GNF-Pf-3641","",null,"c1ccc(cc1)Nc2c(cc(cc2Br)N(=O)=O)N(=O)=O",null,0.6765,4.281,4.281,338.1,1,7,103.7,0.1905,4,null,"ABS LGc mGc"]
["MMV000043","Tafenoquine",null,"COc1cc(C)c2c(Oc3cccc(c3)C(F)(F)F)c(OC)cc(NC(C)CCCN)c2n1",null,0.9993,2.717,4.045,463.5,2,6,78.63,0.2857,10,null,"ABS LGc mGc"]
["GNF-Pf-396","",null,"CC1=C(C(=O)NCCCN2C=CN=C2)C3=C(O1)C(=O)C4=CC=CC=C4C3=O",null,1.18,2.932,2.932,363.4,1,7,94.2,0.2,6,null,"ABS LGc mGc"]
["GNF-Pf-4325","",null,"COC1=CC=C(CC2NCC(O)C2OC(C)=O)C=C1",null,4.892,-0.5615,1.321,265.3,2,5,67.79,0.25,5,null,"ABS LGc mGc"]
["BRD-K75724375-001-01-5","",null,"OC[C@H]1[C@H]([C@@H]2CN(CCCCN12)C(=O)Nc1ccccc1F)c1ccc(\\C=C\\c2ccccc2)cc1",null,0.6424,3.636,4.952,485.6,2,5,55.81,0.175,7,null,"ABS LGc mGc"]
["GNF-Pf-5386","",null,"COC1=CC(OC)=C(NC(=O)C2C(N(CC(C)C)C(=O)C3=CC=CC=C23)C4=CC=CS4)C=C1Cl",null,0.06415,5.081,5.081,499,1,6,67.87,0.2162,8,null,"ABS LGc mGc"]
["GNF-Pf-4578","",null,"C1OC2=CC3=C(C=C2O1)N=C(NC4=NC(=CS4)C5=CC=CC=N5)S3",null,1.112,3.009,3.009,354.4,1,6,69.16,0.1071,3,null,"ABS LGc mGc"]
["BRD-K31411295-001-01-9","",null,"COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]31CCN(CC1)C(=O)Nc1ccccc1)S(C)(=O)=O",null,0.9543,2.425,2.425,498.6,3,9,115,0.1538,6,null,"ABS LGc mGc"]
["BRD-K74261250-001-01-9","",null,"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C",null,0.8331,2.093,3.623,593.8,1,9,99.62,0.1628,7,null,"ABS LGc mGc"]
["BRD-K31467596-001-01-7","",null,"C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(cc2C1=O)N(C)C",null,0.8331,2.093,3.623,593.8,1,9,99.62,0.1628,7,null,"ABS LGc mGc"]
["GNF-Pf-771","",null,"CN1C(=O)C(Cl)=C2C3=CC=CC=C3C(=O)C4=C(Cl)C=CC1=C24",null,-0.5099,3.912,3.912,330.2,0,3,39.07,0,0,null,"ABS LGc mGc"]
["GNF-Pf-1094","",null,"C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]3CC[C@H](O3)[C@H](C)C(=O)O[C@@H](C)C[C@@H]4CC[C@@H](O4)[C@@H](C)C(=O)O[C@H](C)C[C@H]5CC[C@H](O5)[C@H](C)C(=O)O1",null,-0.281,4.287,4.287,736.9,0,12,142.1,0,0,null,"ABS LGc mGc"]
["GNF-Pf-4079","",null,"COC1=CC=C(C=C1)S(=O)(=O)N=C2C=C(NC3=CC=CC=C3OC)C(=O)C4=CC=CC=C24",null,0.158,2.775,2.775,448.5,1,7,94.06,0.1714,6,null,"ABS LGc mGc"]
["BRD-K69197522-001-01-4","",null,"COc1cccc(c1)S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H]([C@H]2C1)c1ccc(cc1)C#CCC(C)C",null,1.659,2.886,3.557,496.7,1,6,70.08,0.2105,8,null,"ABS LGc mGc"]
["GNF-Pf-2996","",null,"CC(CCC=C(C)CCC=C(C)C)NCCN1CCNCC1",null,5.11,0.6726,2.755,307.5,2,3,27.3,0.4545,10,null,"ABS LGc mGc"]
["GNF-Pf-3891","",null,"Cc1nc(c(o1)SCc2ccccc2)P(c3ccccc3)(c4ccccc4)c5ccccc5",null,0.3998,7.827,7.827,467.6,0,2,26.03,0.1892,7,null,"ABS LGc mGc"]
["MMV019721","MMV019721",null,"CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc3nc(C)sc3c2",null,0.7575,3.794,3.794,438,1,6,79.37,0.2333,7,null,"ABS LGc mGc"]
["DDD01247914","",null,"CCC1=CC=C2N=C(NCCCN(CCO)CCO)C=C(C)C2=C1",null,3.698,0.5065,2.509,331.5,3,5,68.62,0.4,10,null,"ABS LGc mGc"]
["BRD-K19560511-001-03-3","",null,"CC(C)(C)S(=O)N1Cc2cc(nc(c2[C@H]1CCO)c3cccc(c3)c4cc5ccccc5o4)C(=O)NCc6ccc7c(c6)OCO7",null,-0.9256,4.42,4.42,637.7,2,9,114.1,0.1923,10,null,"ABS LGc mGc"]
["BRD-K27035180-001-01-0","",null,"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(cc2C1=O)N(C)C",null,0.8331,2.093,3.623,593.8,1,9,99.62,0.1628,7,null,"ABS LGc mGc"]
["BRD-K43504903-001-01-1","",null,"C[C@@H]1CN(C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc3ccc(cc3)C(F)(F)F)NC(=O)c4ccc(cc4)c5nccs5)[C@@H](C)CO",null,1.497,4.574,4.574,681.7,3,10,124.1,0.2308,12,null,"ABS LGc mGc"]
["MMV019881","",null,"O=C(NC1CCN(Cc2ccccc2)CC1)c3cc(cc(c3)C(=O)NC4CCN(Cc5ccccc5)CC4)C(=O)NC6CCN(Cc7ccccc7)CC6",null,2.235,3.632,4.289,726.9,3,9,97.02,0.25,15,null,"ABS LGc mGc"]
["DDD01064153","",null,"FC1=CC=CC(=C1)C(NCC1=NC=CN1)C1=CC=CC=N1",null,2.135,0.695,2.14,282.3,2,4,53.6,0.2174,5,null,"ABS LGc mGc"]
["DDD01243664","",null,"CN(CC1=CSC=C1)C1=NC(=NC2=C1CCNCC2)C1=CC=CC=N1",null,3.246,1.612,2.793,351.5,1,5,53.94,0.1429,4,null,"ABS LGc mGc"]
["MMV023233","",null,"Nc1nccc2ccc(cc12)c3ccc4nccn4c3",null,1.518,1.816,2.779,260.3,1,4,56.21,0.04348,1,null,"ABS LGc mGc"]
["DDD01027600","",null,"COC1=CC=C(NC(=O)CN2N=C(C)C(C(C)=O)=C2C)C=C1",null,3.032,2.135,2.135,301.3,1,6,73.22,0.2609,6,null,"ABS LGc mGc"]
["DDD01258014","",null,"CN(CC1=NC=CS1)C1=NC(=NC2=C1CCNCC2)C1=CC=CC=N1",null,3.527,1.271,2.327,352.5,1,6,66.83,0.1429,4,null,"ABS LGc mGc"]
["GNF-Pf-5344","",null,"CCOC(=O)C1C(CC2=C(C1=O)C(C(=C(N2)C)C(=O)OCC)c3ccc(cc3)N(=O)=O)c4ccccc4OC",null,-0.125,3.07,3.797,534.6,1,10,136.8,0.2381,10,null,"ABS LGc mGc"]
["BRD-K03006541-001-01-3","",null,"COc1cccc(c1)S(=O)(=O)N1CCCCN2[C@@H](CO)[C@H]([C@@H]2C1)c1ccc(cc1)C#CCC(C)C",null,1.659,2.886,3.557,496.7,1,6,70.08,0.2105,8,null,"ABS LGc mGc"]
["GNF-Pf-3619","",null,"CC[n+]1c2cc(ccc2n(c1C=CN(C)c3ccccc3)c4ccccc4)c5nc6ccccc6s5",null,-1.075,3.803,6.912,487.6,0,4,24.94,0.1463,6,null,"ABS LGc mGc"]
["BRD-K88581921-001-01-3","",null,"OC[C@@H]1[C@@H]([C@H]2CN(CCCCN12)C(=O)Nc1ccccc1F)c1ccc(\\C=C\\c2ccccc2)cc1",null,0.6424,3.636,4.952,485.6,2,5,55.81,0.175,7,null,"ABS LGc mGc"]
["MMV670325","",null,"CCOc1ccc(Cl)c2[C@@H](CN)OB(O)c12",null,3.856,0.08585,1.367,241.5,2,4,64.71,0.1765,3,null,"ABS LGc mGc"]
["MMV693183","MMV183",null,"Fc1cc(C(=O)NC(C)CNC(=O)C(O)C(C)(C)CO)c(F)cc1F",null,1.74,1.016,1.016,362.3,4,6,98.66,0.36,9,null,"ABS LGc mGc"]
["GNF-Pf-4516","",null,"CCOC(=O)C1CCN(CC1)C(=O)C2=C(C)OC3=C2C(=O)C4=CC=CC=C4C3=O",null,0.9903,2.861,2.861,395.4,0,7,93.89,0.1563,5,null,"ABS LGc mGc"]
["GNF-Pf-4736","",null,"COC1=CC=C(C=C1)C2C(C(=O)NC3=CC(Cl)=C(OC)C=C3OC)C4=CC=CC=C4C(=O)N2C",null,0.8802,3.763,3.763,480.9,1,7,77.1,0.1892,7,null,"ABS LGc mGc"]
["MMV019662","",null,"COc1ccc(cc1)N2CCN(CC2)C(CNC(=O)C3CCCCC3)c4ccc5OCOc5c4",null,2.361,3.45,4.206,465.6,1,7,63.27,0.2105,8,null,"ABS LGc mGc"]
["GNF-Pf-4118","",null,"CCCCOC1=CC=C(C=C1)N(C(C)=O)C2=C(N3CCOCC3)C(=O)C4=CC=CC=C4C2=O",null,1.288,3.339,3.339,448.5,0,7,76.15,0.2222,8,null,"ABS LGc mGc"]
["MMV016838","",null,"Cc1ccc(cc1)c2cc(C(=O)Nc3cccnc3)c4cc(Br)ccc4n2",null,-0.3897,4.27,4.27,418.3,1,4,54.88,0.1333,4,null,"ABS LGc mGc"]
["MMV665882","",null,"OC(CNC1CCCCC1)Cn2c3ccc(I)cc3c4cc(I)ccc24",null,0.3925,2.482,4.858,574.2,2,3,37.19,0.1724,5,null,"ABS LGc mGc"]
["GNF-Pf-2993","",null,"COC1=CC=CC=C1NC2=CC(=NS(=O)(=O)C3=CC=C(F)C=C3)C4=CC=CC=C4C2=O",null,-0.3081,3.04,3.04,436.5,1,6,84.83,0.1471,5,null,"ABS LGc mGc"]
["DM46","",null,"Fc1ccc(cc1)Cn1c2ccccc2nc1NC1CCN(CCc2ccc(cc2)C(=O)N2CCNCC2)CC1",null,2.435,2.613,3.499,540.7,2,7,65.43,0.2,9,null,"ABS LGc mGc"]
["BRD-K07378992-001-01-6","",null,"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC1)C(=O)Nc1ccc(F)cc1F)C(C)=O",null,0.7538,2.5,2.5,498.5,3,8,97.9,0.15,6,null,"ABS LGc mGc"]
["MMV1578884","CRS-3123",null,"Oc1cc(NCCCN[C@@H]2CCOc3c(Br)cc(Br)cc23)nc4ccsc14",null,0.4757,2.521,3.958,513.2,3,5,66.41,0.2,6,null,"ABS LGc mGc"]
["GNF-Pf-5466","",null,"NC(CC1=CC=CC=C1)C(=O)N2CCN3C(C2)=NC(=C3NC4=CC=C5OCOC5=C4)C6=CC=CC=C6",null,1.649,2.606,2.883,481.5,2,8,94.64,0.1707,7,null,"ABS LGc mGc"]
["DDD01252361","",null,"NCC1CCN(C1)C1CCN(CC1)C1=CC=C(C=C1)C1=CC=CO1",null,3.718,1.53,2.504,325.4,1,4,45.64,0.1481,4,null,"ABS LGc mGc"]
["DDD01250162","",null,"CCC1=C(C)C2=CC(C)=CC(CNC3=CC(C)=NC(NC)=N3)=C2N1",null,1.575,1.706,4.46,323.4,3,5,65.63,0.1923,5,null,"ABS LGc mGc"]
["GNF-Pf-5558","",null,"c1ccc(cc1)CNC(=S)N2CCN(CC2)S(=O)(=O)c3ccc(cc3)N(=O)=O",null,1.222,2.529,2.529,420.5,1,8,98.47,0.2333,7,null,"ABS LGc mGc"]
["MMV665941","",null,"CN(C)c1ccc(cc1)C(O)(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C",null,2.73,2.501,2.836,389.5,1,4,29.95,0.1935,6,null,"ABS LGc mGc"]
["GNF-Pf-3126","",null,"CN(C)C1=C(N(C(C)=O)C2=CC(C)=CC(C)=C2)C(=O)C3=CC=CC=C3C1=O",null,1.524,3.222,3.222,362.4,0,5,57.69,0.1379,4,null,"ABS LGc mGc"]
["GNF-Pf-2514","",null,"COC(=O)C1=CC=C(C=C1)C=NNC2=CC(C)=NC3=CC=C(OC)C=C23",null,1.423,3.28,3.28,349.4,1,6,72.81,0.2143,6,null,"ABS LGc mGc"]
["GNF-Pf-5427","",null,"OC1=CC=C(C=C1CN2CCCCCC2)C3=CC=CC=C3",null,2.521,2.466,4.359,281.4,1,2,23.47,0.1304,3,null,"ABS LGc mGc"]
["BRD-K38867404-001-01-3","",null,"COc1ccc(cc1)C#Cc1ccc(cc1)[C@@H]1[C@@H](CO)N2CCCCN(C[C@H]12)C(=O)Nc1cccc(F)c1",null,0.6129,3.485,4.788,513.6,2,6,65.04,0.1905,8,null,"ABS LGc mGc"]
["GNF-Pf-5314","",null,"CC(C)C1=NC(N2CCN(CC2)C(=S)NCC3=CC=CC=C3)=C(C#N)C4=C1COC(C)(C)C4",null,0.4049,3.343,4.333,463.6,1,6,64.42,0.1944,7,null,"ABS LGc mGc"]
["GNF-Pf-2978","",null,"COC1=CC=CC=C1NC2=CC(=NS(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4C2=O",null,0.1414,2.873,2.873,418.5,1,6,84.83,0.1515,5,null,"ABS LGc mGc"]
["BRD-K87117984-001-01-1","",null,"COc1ccccc1C#Cc1ccc(cc1)[C@@H]1[C@H](CO)N([C@@H]1C#N)C(=O)C1CCCCC1",null,0.9248,3.843,3.843,428.5,1,5,73.56,0.2286,8,null,"ABS LGc mGc"]
["GNF-Pf-2863","",null,"c1ccc(cc1)P(c2ccccc2)(c3ccccc3)c4c(oc(n4)c5ccccc5Cl)N6CCOCC6",null,0.6999,5.32,7.357,527,0,4,38.5,0.1429,6,null,"ABS LGc mGc"]
["BRD-K47463456-001-01-7","",null,"COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C[C@]31CCN(CC1)C(=O)Nc1ccccc1)S(C)(=O)=O",null,0.9543,2.425,2.425,498.6,3,9,115,0.1538,6,null,"ABS LGc mGc"]
["GNF-Pf-4694","",null,"NC1=CC=C(C=C1)C2=NC3=CC(CC4=CC=C5NC(=NC5=C4)C6=CC=C(N)C=C6)=CC=C3N2",null,0.4949,3.498,4.065,430.5,4,6,109.4,0.1053,4,null,"ABS LGc mGc"]
["MMV666597","",null,"CCCCCCc1cc2C=C(C(=Nc3ccccc3C)Oc2cc1O)c4nc5ccccc5[nH]4",null,-0.04394,7.336,7.336,451.6,2,5,74.41,0.1842,7,null,"ABS LGc mGc"]
["MMV000030","Thiostrepton",null,"CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C4NC(=O)c5csc(n5)C(NC(=O)C6CSC(=N6)\\C(=C/C)\\NC(=O)C(NC(=O)c7csc(n7)C8(CCC(=NC8C9CSC4N9)c%10nc(cs%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC1=O)C(C)O)C(C)(O)C(C)O)C(C)O",null,2.886,4.265,0.5695,1669,18,37,561.9,0.1138,14,null,"ABS LGc mGc"]
["GNF-Pf-4773","",null,"N(C1=NC(=CS1)C2=CC=CC=N2)C3=CC=CC=N3",null,2.825,1.869,1.869,254.3,1,4,50.7,0.15,3,null,"ABS LGc mGc"]
["GNF-Pf-5072","",null,"COC1=CC(NC2=CN=CC(=N2)C3=CC=C(C=C3)C(N)=O)=CC(OC)=C1OC",null,1.862,2.744,2.744,380.4,2,8,108.6,0.2333,7,null,"ABS LGc mGc"]
["Homidium bromide","Homidium bromide",null,"CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N",null,0.125,1.15,4.605,314.4,2,3,55.92,0.07407,2,null,"ABS LGc mGc"]
["BRD-K40215908-001-01-2","",null,"C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc2cc(ccc2S1(=O)=O)C#CC1CCCC1",null,0.3855,3.152,3.152,574.8,1,8,104.2,0.1905,8,null,"ABS LGc mGc"]
["BRD-K58149752-001-01-9","",null,"COc1cccc(CN2[C@H](CO)[C@@H](c3ccccc3)C22CN(Cc3ccccc3OC)C2)c1",null,2.401,3.139,3.205,444.6,1,5,45.17,0.2162,8,null,"ABS LGc mGc"]
["GNF-Pf-2018","",null,"C=CCSc1c(nc(o1)c2ccco2)P(c3ccccc3)(c4ccccc4)c5ccccc5",null,0.6996,7.003,7.003,469.5,0,3,39.17,0.2162,8,null,"ABS LGc mGc"]
["GNF-Pf-3600","",null,"CN(C)C1=C(N(C(C)=O)C2=CC=C(F)C=C2)C(=O)C3=CC=CC=C3C1=O",null,1.287,2.644,2.644,352.4,0,5,57.69,0.1429,4,null,"ABS LGc mGc"]
["GNF-Pf-4507","",null,"ClC1=CC=C(NC2=C(N3CCCCC3)C(=O)C4=CC=CC=C4C2=O)C=C1",null,-0.0266,4.483,4.483,366.8,1,4,49.41,0.1034,3,null,"ABS LGc mGc"]
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["MMV390048","MMV0048",null,"CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(nc3)C(F)(F)F",null,0.8186,2.704,2.591,393.4,1,5,85.94,0.1379,4,null,"ABS LGc mGc"]
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["GNF-Pf-5268","",null,"CC(C)CN1C(C(C(=O)NC2=CC=C(F)C(Cl)=C2)C3=CC=CC=C3C1=O)C4=CC=CS4",null,-0.7114,5.197,5.197,457,1,4,49.41,0.1765,6,null,"ABS LGc mGc"]
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["GNF-Pf-3788","",null,"CNC1=C(N(CC2=CC=C(Cl)C(Cl)=C2)C(C)=O)C(=O)C3=CC=CC=C3C1=O",null,1.146,3.388,3.388,403.3,1,5,66.48,0.1724,5,null,"ABS LGc mGc"]
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["GNF-Pf-5342","",null,"c1ccc(cc1)NC(=S)N2CCCN(CC2)c3ccc(cc3N(=O)=O)C(F)(F)F",null,0.2536,2.957,4.353,424.4,1,6,64.33,0.1935,6,null,"ABS LGc mGc"]
["DDD01243745","",null,"CN(CCO)CC1=CC(Cl)=CC=C1OCC(O)CN1CCCCCC1",null,4.332,0.7032,2.872,370.9,2,5,56.17,0.3462,9,null,"ABS LGc mGc"]
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["GNF-Pf-1157","",null,"NC12CC3CC(C1)CC(C3)(C2)SSC45CC6CC(CC(N)(C6)C4)C5",null,2.573,0.6234,3.39,364.6,2,2,52.04,0.1034,3,null,"ABS LGc mGc"]
["GNF-Pf-4683","",null,"COC1=CC=CC=C1N2CCN(CC2)C(=O)CCCCSC3=NN=C4C(=N3)N(CC5=CC=C(F)C=C5)C6=CC=C(F)C=C46",null,-0.547,4.375,5.243,602.7,0,8,76.38,0.2292,11,null,"ABS LGc mGc"]
["MMV982301","FAR797",null,"0",null,"","","","",null,null,"","",null,null,"ABS LGc mGc"]
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["MMV000043","Tafenoquine",null,"COc1cc(C)c2c(Oc3cccc(c3)C(F)(F)F)c(OC)cc(NC(C)CCCN)c2n1",null,0.9993,2.717,4.045,463.5,2,6,78.63,0.2857,10,null,"ABS LGc mGc"]
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["GNF-Pf-2545","",null,"CN(C)c1c(nc(o1)c2ccc(cc2Cl)Cl)P(c3ccccc3)(c4ccccc4)c5ccccc5",null,0.2528,5.413,8.06,519.4,0,3,29.27,0.1538,6,null,"ABS LGc mGc"]
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["MMV006901","",null,"CN(C)c1cc(NC(=O)Nc2ccccc2)c3ccccc3n1",null,1.741,2.491,3.179,306.4,2,5,57.26,0.2,5,null,"ABS LGc mGc"]
["GNF-Pf-5564","",null,"CCOC1=CC=C(NC(=O)C2C(N(CC(C)C)C(=O)C3=CC=CC=C23)C4=CC=CS4)C=C1",null,-0.02114,4.856,4.856,448.6,1,5,58.64,0.2286,8,null,"ABS LGc mGc"]
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["GNF-Pf-3760","",null,"CC1=CC=C(CN2C(=N)N(CC(O)C3=CC=C(Cl)C(Cl)=C3)C4=CC=CC=C24)C=C1",null,1.105,4.435,4.435,426.3,2,4,53.94,0.1563,5,null,"ABS LGc mGc"]
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["GNF-Pf-2453","",null,"COC1=CC=CC2=C1C(=O)C3=C(O)C4=C(CC(O)(CC4OC5CC(N)C(O)C(C)O5)C(=O)CO)C(O)=C3C2=O",null,1.388,0.1001,0.1001,543.5,6,12,206.1,0.1163,5,null,"ABS LGc mGc"]
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["MMV666686","",null,"COc1ccccc1C(=O)ON=C(N)Cc2cccc3ccccc23",null,0.2357,1.651,3.82,334.4,1,5,73.91,0.2222,6,null,"ABS LGc mGc"]
["GNF-Pf-2325","",null,"CC[n+]1c(oc(c1c2ccccc2)c3ccccc3)C=CN(C)c4ccccc4",null,-0.5222,3.35,6.328,381.5,0,3,20.26,0.1875,6,null,"ABS LGc mGc"]
["DDD01035187","",null,"COC1=CC=C(C=C1OC)C1=C2N=NC(C#N)=C(N)N2N=C1C",null,2.077,0.8105,1.862,310.3,1,8,111.3,0.16,4,null,"ABS LGc mGc"]
["MMV024406","",null,"Clc1cccc(NC(=O)c2cnc(N3CCN(CC3)c4ccncc4)c(Cl)c2)c1",null,0.7916,3.28,3.141,428.3,1,6,61.36,0.1563,5,null,"ABS LGc mGc"]
["MMV666687","",null,"COc1cc(cc(OC)c1OC)C(=O)ON=C(N)Cc2cccc3ccccc23",null,0.7378,1.527,3.548,394.4,1,7,92.37,0.2581,8,null,"ABS LGc mGc"]
["MMV000248","",null,"CCN(CC)CCN1C(=N)N(CC(O)c2ccc(Cl)c(Cl)c2)c3ccccc13",null,2.534,2.537,3.449,421.4,2,5,57.18,0.2667,8,null,"ABS LGc mGc"]
["GNF-Pf-2304","",null,"CC[n+]1c2ccccc2sc1C=CC=C3N(c4ccccc4S3)CC",null,-0.186,2.692,5.342,365.5,0,2,7.12,0.1429,4,null,"ABS LGc mGc"]
["GNF-Pf-5138","",null,"CC1=CC(C)=C2N(C(=O)COC3=NC4=CC=CC=C4S3)C(C)(C)C5=C(C(=S)SS5)C2=C1",null,-0.7585,5.388,5.388,484.7,0,4,42.43,0.1143,4,null,"ABS LGc mGc"]
["GNF-Pf-3202","",null,"CN(C)C1=C(N(C(C)=O)C2=CC=C(F)C(F)=C2)C(=O)C3=CC=CC=C3C1=O",null,0.7894,2.668,2.668,370.3,0,5,57.69,0.1379,4,null,"ABS LGc mGc"]
["GNF-Pf-5518","",null,"c1cc(c(cc1N(=O)=O)C=NNC(=S)N)O",null,3.35,1.634,1.634,240.2,3,7,116.5,0.25,4,null,"ABS LGc mGc"]
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["GNF-Pf-3930","",null,"CN(C)C1=C(N(C(C)=O)C2=CC=C(Cl)C(Cl)=C2)C(=O)C3=CC=CC=C3C1=O",null,1.038,3.477,3.477,403.3,0,5,57.69,0.1379,4,null,"ABS LGc mGc"]
["MMV000012","Halofantrine ",null,"CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c3cc(ccc13)C(F)(F)F",null,-0.1824,5.114,7.661,500.4,1,2,23.47,0.3143,11,null,"ABS LGc mGc"]
["MMV666079","",null,"Cc1ccc2cc3c(N)c4c(C)ccc(C)c4nc3nc2c1",null,0.2376,2.861,3.798,287.4,1,3,51.8,0,0,null,"ABS LGc mGc"]
["GNF-Pf-5356","",null,"NC(=O)C1=CC=C(C=C1)C2=NC(=CN=C2N)C3=CC=C(C=C3)C#N",null,0.8541,1.743,2.207,315.3,2,6,118.7,0.1538,4,null,"ABS LGc mGc"]
["MMV009952","(-)-Halofuginone",null,"O[C@@H]1CCCN[C@H]1CC(=O)CN2C=Nc3cc(Br)c(Cl)cc3C2=O",null,2.042,0.6711,2.329,414.7,2,6,84.22,0.1538,4,null,"ABS LGc mGc"]
["GNF-Pf-4418","",null,"CCCNC1=C(N(C(C)=O)C2=CC=CC(F)=C2)C(=O)C3=CC=CC=C3C1=O",null,0.8029,3.269,3.269,366.4,1,5,66.48,0.2069,6,null,"ABS LGc mGc"]
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["MMV665924","",null,"COc1ccc(cc1)C(=O)C2CC2c3ccc(Cl)cc3",null,1.003,4.324,4.324,286.8,0,2,26.3,0.1818,4,null,"ABS LGc mGc"]
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["MMV665878","",null,"COc1cccc(NC(=O)[C@H](C(C)C)N2C(=O)Nc3ccccc3C2=O)c1",null,2.392,2.128,2.128,367.4,2,7,93.19,0.2069,6,null,"ABS LGc mGc"]
["GNF-Pf-3703","",null,"CC(=O)N(C1=CC=C(I)C=C1)C2=C(N3CCOCC3)C(=O)C4=CC=CC=C4C2=O",null,1.159,3.014,3.014,502.3,0,6,66.92,0.125,4,null,"ABS LGc mGc"]
["RA-9","",null,"O=C1C(Cc2ccccc2)=C(OC)C(=O)C=2NCCS(=O)(=O)C1=2",null,1.531,1.204,1.204,333.4,1,6,89.54,0.12,3,null,"ABS LGc mGc"]
["gentian violet","gentian violet",null,"CN(=C1C=CC(=C(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C)C=C1)C",null,3.882,1.809,4.052,373.5,1,3,6.48,0.1333,4,null,"ABS LGc mGc"]
["GNF-Pf-5467","",null,"CC(C)C1=NC(N2CCN(CC2)C(=O)NC3=CC=CC=C3)=C(C#N)C4=C1COC(C)(C)C4",null,0.7534,3.19,3.537,433.5,1,7,81.49,0.1714,6,null,"ABS LGc mGc"]
["MMV007384","",null,"COc1ccc(cc1)c2nc3cc(Cc4ccc5[nH]c(nc5c4)c6ccc(OC)cc6)ccc3[nH]2",null,0.455,5.112,5.112,460.5,2,6,75.82,0.15,6,null,"ABS LGc mGc"]
["GNF-Pf-5526","",null,"CC(C)CN1C(C(C(=O)NC2=CC=CC(Cl)=C2)C3=CC=CC=C3C1=O)C4=CC=CS4",null,-0.3374,5.062,5.062,439,1,4,49.41,0.1818,6,null,"ABS LGc mGc"]
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["GNF-Pf-5424","",null,"c1ccc(cc1)NC(=S)N2CCCN(CC2)c3ccc(cn3)N(=O)=O",null,1.303,2.227,2.821,357.4,1,7,77.22,0.1852,5,null,"ABS LGc mGc"]
["GNF-Pf-5233","",null,"CCN(CC)CCCC(C)NC1=CC(C=CC2=CC=CC=C2Cl)=NC3=CC(Cl)=CC=C13",null,0.4453,4.105,6.691,456.5,1,3,28.16,0.303,10,null,"ABS LGc mGc"]
["GNF-Pf-5620","",null,"CCOC(=O)C1=C(NC(C)=O)SC2=C(O)C(CNC3CCCCC3)=CC=C12",null,1.329,1.472,4.176,390.5,3,6,87.66,0.2759,8,null,"ABS LGc mGc"]
["MMV1576861","",null,"C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2ccc(cc2)C(=O)N3CCN(C)CC3)c4ccccc4",null,2.806,1.704,2.811,514.7,3,7,84.91,0.2927,12,null,"ABS LGc mGc"]
["GNF-Pf-2357","",null,"CCCC[n+]1c2ccccc2sc1C=C3C=Cc4ccccc4N3CC",null,0.6185,2.662,5.562,361.5,0,2,7.12,0.1724,5,null,"ABS LGc mGc"]
["DDD01058697","",null,"CN1C=C(C(C)=N1)C1=NS(=O)(=O)N(C)C(=C1)C(=O)NC1=CC=C(Br)C=C1",null,1.645,1.9,1.9,438.3,1,8,96.66,0.1429,4,null,"ABS LGc mGc"]
["GNF-Pf-4055","",null,"CN(C)C1=C(N(C(C)=O)C2=CC=CC(F)=C2)C(=O)C3=CC=CC=C3C1=O",null,1.454,2.583,2.583,352.4,0,5,57.69,0.1429,4,null,"ABS LGc mGc"]
["MMV006558",null,null,"Cc1cc(C)c2CN(Cc3ccccc3Cl)COc2c1",null,1.622,3.407,4.263,287.8,0,2,12.47,0.09091,2,null,"ABS"]
["MMV665943",null,null,"Nc1ccc(cc1)c2nc3cc(Cc4ccc5[nH]c(nc5c4)c6ccc(N)cc6)ccc3[nH]2",null,0.4949,3.498,4.065,430.5,4,6,109.4,0.1053,4,null,"ABS"]
["AH25",null,null,"FC(F)(F)Oc1cccc(c1)c1nc2c(nccc2[NH]1)N1CCC(N)CC1",null,2.061,2.407,2.246,377.4,2,6,80.06,0.1333,4,null,"ABS"]
["HW30",null,null,"FC(F)(F)c1ccc(nc1)N1CCN(CC1)S(=O)(=O)NC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,0.4456,2.992,3.397,576.6,1,10,102.5,0.1136,5,null,"ABS"]
["MMV000003",null,null,"CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3",null,2.063,2.935,2.935,298.4,0,5,46.15,0.04167,1,null,"ABS"]
["SA19",null,null,"Cc1n(c2c([n+]1C(C)C)C(=O)c3ccccc3C2=O)C(C)C",null,0.6694,0.9692,4.171,297.4,0,4,42.95,0.08333,2,null,"ABS"]
["MMV1645159",null,null,"CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCON=C(N)N)NC(=O)OCc1ccccc1)C2CCCCC2)[C@@H](O)CC(=O)NCCc3ccccc3",null,1.177,3.239,2.76,709.9,7,14,219.5,0.4717,25,null,"ABS"]
["GM43",null,null,"ClC1=C(Cl)C=C(N=C2N3C(NCC4=CC=C(OC(F)(F)F)C=C4)=CC(C(F)(F)F)=C2C#N)C3=C1",null,-0.3136,4.439,5.705,519.2,1,5,62.35,0.1892,7,null,"ABS"]
["KS45",null,null,"ClC1=CC(C2=C(C#N)C(N3C(NCCNCC)=C2)=NC4=C3C=CC=C4)=CC=C1Cl",null,0.552,3.673,4.512,424.3,2,5,65.15,0.2188,7,null,"ABS"]
["MMV687815",null,null,"COc1ccc(cc1)NC(=O)N1CC2C(c3ccc(C#Cc4ccccc4)cc3)C(CN(C)C)N2CCCC1",null,1.947,3.386,5.153,522.7,1,6,48.05,0.2093,9,null,"ABS"]
["MMV642941",null,null,"NC(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(nc3)C(F)(F)F",null,0.849,2.507,2.32,358.3,2,5,94.89,0.1429,4,null,"ABS"]
["KS44",null,null,"CCNCCNC1=CC(C2=CC=CC(F)=C2)=C(C#N)C3=NC4=C(C=CC=C4)N31",null,1,2.461,3.641,373.4,2,5,65.15,0.2258,7,null,"ABS"]
["CLM-18",null,null,"CS(=O)(=O)c1ccc(cc1)c2cnn3ccc(cc23)c4cccc(c4)S(=O)(=O)C",null,1.322,2.787,2.787,426.5,0,6,85.58,0.125,4,null,"ABS"]
["KDU691",null,null,"CNC1=CC=C(C=C1)N(C)C(=O)C1=CN2C(C=N1)=NC=C2C1=CC=C(Cl)C=C1",null,1.649,2.288,3.271,391.9,1,6,62.53,0.1613,5,null,"ABS"]
["MMV674766",null,null,"CS(=O)(=O)c1ccc(cc1)c2cnn3ccc(cc23)c4cccc(c4)S(=O)(=O)C",null,1.322,2.787,2.787,426.5,0,6,85.58,0.125,4,null,"ABS"]
["KAI407",null,null,"CN(C(=O)C1=CN2C(C=N1)=NC=C2C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C(F)(F)F",null,0.9556,4.304,4.304,421.4,0,6,74.29,0.1765,6,null,"ABS"]
["MMV693183",null,null,"Fc1cc(C(=O)NC(C)CNC(=O)C(O)C(C)(C)CO)c(F)cc1F",null,1.74,1.016,1.016,362.3,4,6,98.66,0.36,9,null,"ABS"]
["MMV668434",null,null,"CNc1nc(NCCCN2CCOCC2)c3sc(cc3n1)c4ccc(cc4)C(F)(F)F",null,1.63,3.009,4.088,451.5,2,6,62.31,0.2353,8,null,"ABS"]
["MMV007839",null,null,"C1(O)(CC(=O)c(ccc(OC)c2)c2O1)C(F)(F)C(F)(F)F",null,1.695,2.55,2.55,312.2,1,4,55.76,0.1364,3,null,"ABS"]
["MMV006587",null,null,"c12c(ncnc1NCCCN(CC3)CCO3)c4c(ccc(Cl)c4)[nH]2",null,2.931,2.07,3.101,345.8,2,6,66.07,0.1852,5,null,"ABS"]
["MMV665969",null,null,"COc1cccc(c1)C(=O)NC(c2ccc(C)cc2)c3cc(Cl)c4cccnc4c3O",null,-0.1769,4.873,4.873,432.9,2,5,71.45,0.1765,6,null,"ABS"]
["MMV000054",null,null,"COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1",null,3.476,2.061,2.64,324.4,1,4,45.59,0.1481,4,null,"ABS"]
["HW23",null,null,"FC(F)(F)c1ccc(cc1)NC(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,0.9446,3.233,4.161,539.6,1,8,72.5,0.1163,5,null,"ABS"]
["GM50",null,null,"ClC1=C(Cl)C=C(N=C2N3C(NCC4=CC(F)=CC=C4)=CC(C(F)(F)F)=C2C#N)C3=C1",null,-0.5773,4.042,5.729,453.2,1,4,53.12,0.1515,5,null,"ABS"]
["PBI.40",null,null,"OC(C(F)=CC(F)=C1)=C1CN(CC2)CCN2C3=CC(C(F)(F)F)=C(C#N)C4=NC5=CC=CC=C5N43",null,0.8693,3.26,4.679,487.4,1,6,67.8,0.1282,5,null,"ABS"]
["MMV665987",null,null,"CCCCCCc1cc(O)c2C3=C(CCC(C)C3)C(=O)Oc2c1",null,1.687,5.502,5.502,314.4,1,3,50.44,0.2,5,null,"ABS"]
["MMV000012",null,null,"CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c3cc(ccc13)C(F)(F)F",null,-0.1824,5.114,7.661,500.4,1,2,23.47,0.3143,11,null,"ABS"]
["KS26",null,null,"N#CC1=C(C2=CC=C(C(F)(F)F)C=C2)C=C(NC3CCNCC3)N4C1=NC5=CC=CC=C54",null,1.212,3.107,4.597,435.4,2,5,65.15,0.1389,5,null,"ABS"]
["MMV000004",null,null,"C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4",null,2.363,2.19,2.19,284.3,1,5,57.15,0,0,null,"ABS"]
["MMV007116",null,null,"c1(cnc(c2c1O)ccc(CC)c2)C(OCC)=O",null,2.305,3.366,3.366,245.3,1,4,59.42,0.2105,4,null,"ABS"]
["MMV666632",null,null,"CNc1nc(NCCCN(C)C)c2sc(cc2n1)c3ccc(OC(F)(F)F)cc3",null,1.938,2.526,4.172,425.5,2,6,62.31,0.2903,9,null,"ABS"]
["MMV000002",null,null,"CCN(CC)CCCNc1ccnc2cc(Cl)ccc12",null,2.904,1.128,3.731,291.8,1,3,28.16,0.3333,7,null,"ABS"]
["MMV650896",null,null,"c1c(c(ccc1)c2)cc(c(nc3[C@@H](NC(C(CC4)(CCN45)CC5)=O)CCCCCC(=O)NC)c[nH]3)c2",null,2.234,2.841,3.57,487.6,3,7,90.12,0.3,12,null,"ABS"]
["CLM9i",null,null,"OC1CCN(C1)C(=O)c1ccc(cc1)c1cnc(N)c(n1)c1ccc(cc1)C(F)(F)F",null,0.8316,2.471,3.193,428.4,2,6,92.34,0.1471,5,null,"ABS"]
["HW29",null,null,"O=S(=O)(NC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3)N1CCN(CC1)c1ccccn1",null,1.347,2.649,2.555,508.6,1,10,102.5,0.1,4,null,"ABS"]
["Artemiside",null,null,"CC1CCC2C(C)C(OC3OC4(C)CCC1C32OO4)N1CCSCC1",null,2.976,2.176,2.77,369.5,0,5,40.16,0.03448,1,null,"ABS"]
["MMV668808",null,null,"Nc1ncc(nc1c2ccc(nc2)C(F)(F)F)c3ccc(cc3)C#N",null,0.6369,2.908,3.684,341.3,1,5,88.48,0.1481,4,null,"ABS"]
["MMV007127",null,null,"OC1=C2C(Sc3ccccc3N=C2c4ccccc14)c5ccc(Br)cc5",null,-1.45,5.938,5.938,420.3,1,2,32.59,0.03333,1,null,"ABS"]
["Decoquinate",null,null,"O=C(OCC)C1=CNc2cc(OCC)c(OCCCCCCCCCC)cc2C1=O",null,0.2681,6.084,6.084,417.5,1,6,77.62,0.4839,15,null,"ABS"]
["MMV000022",null,null,"Clc1ccc2c(ccnc2c1)N3CCN(CCCN4CCN(CC4)c5ccnc6cc(Cl)ccc56)CC3",null,1.514,4.267,4.532,535.5,0,6,38.74,0.1429,6,null,"ABS"]
["KS8",null,null,"FC(C(C=C1)=CC=C1C2=C(C#N)C(N3C(NCCNCC)=C2)=NC4=C3C=CC=C4)(F)F",null,0.7856,3.059,4.439,423.4,2,5,65.15,0.2353,8,null,"ABS"]
["MMV668647",null,null,"Nc1ncc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CC[C@@H](O)C4",null,0.7749,2.472,3.193,428.4,2,6,92.34,0.1471,5,null,"ABS"]
["KS42",null,null,"FC(C=C1)=CC=C1C2=C(C#N)C(N3C(NCCNCC)=C2)=NC4=C3C=CC=C4",null,1,2.457,3.641,373.4,2,5,65.15,0.2258,7,null,"ABS"]
["MMV670393",null,null,"Cn1ncc2ccc(cc12)c3cnc(N)c(n3)c4ccc(nc4)C(F)(F)F",null,0.8226,2.782,3.477,370.3,1,6,82.51,0.1,3,null,"ABS"]
["MMV029272",null,null,"Clc1ccc(NC(=O)NCC(CCCN2CCC(CC2)c3c[nH]c4ccccc34)c5ccccc5)cc1Cl",null,0.156,5.135,6.943,549.5,3,5,60.16,0.2619,11,null,"ABS"]
["MMV674253",null,null,"CC1CN(CCN1C)c1cnc(nc1Nc1cc(n(n1)C)C)Nc1nc(C)c(c(c1)C1CC1)F",null,1.561,2.712,3.937,465.6,2,9,87.03,0.1579,6,null,"ABS"]
["RH6",null,null,"O=S(=O)N1C2OC3(C)CCC4C(C)CCC(C(C)C1=O)C42OO3",null,1.371,2.612,2.612,345.4,0,7,82.14,0.03846,1,null,"ABS"]
["GM41",null,null,"FC(C=C1)=CC=C1CNC2=CC(C(F)(F)F)=C(C#N)C3=NC4=CC(Cl)=CC(Cl)=C4N32",null,-0.5483,4.161,5.764,453.2,1,4,53.12,0.1515,5,null,"ABS"]
["PC28",null,null,"CS(=O)c1ccc(cc1)c1cnc2ccc(nn12)c1cccc(c1)C(=O)N1CCNCC1",null,2.476,1.858,2.48,445.5,1,7,79.6,0.1389,5,null,"ABS"]
["RH5",null,null,"O=C1NC2OC3(C)CCC4C(C)CCC(C1C)C42OO3",null,3.298,2.227,2.227,281.3,1,5,56.79,0,0,null,"ABS"]
["HW16",null,null,"FC(F)(F)c1cc(ccc1)S(=O)(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,0.9808,3.014,3.951,560.6,0,8,77.54,0.09302,4,null,"ABS"]
["10-Piperazine",null,null,"CC12OC3OC(C(C)C4CCC(C)C(CC1)C43OO2)N1CCNCC1",null,4.737,1.427,1.989,352.5,1,6,52.19,0.03448,1,null,"ABS"]
["DHA-piperazine",null,null,"CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)N5CCNCC5)C",null,4.737,1.427,1.989,352.5,1,6,52.19,0.03448,1,null,"ABS"]
["HW28",null,null,"Fc1ccc(cc1)C(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,2.154,2.552,3.188,474.6,0,7,60.47,0.07692,3,null,"ABS"]
["MMV084434",null,null,"COc1ccc(C=C2SC(=NC2=O)Nc3ccc(F)cc3)c(OC)c1",null,0.4114,0.9568,3.128,358.4,1,5,59.92,0.1852,5,null,"ABS"]
["MMV672652",null,null,"CS(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)S(=O)(=O)C5CC5",null,0.3877,3.409,3.409,437.5,0,6,81.4,0.1471,5,null,"ABS"]
["CLM14",null,null,"NC1=NC=C(C2=CC=C(C(O)=O)C=C2)N=C1C3=CC=C(C(F)(F)F)C=C3",null,0.8789,1.756,4.131,359.3,2,5,89.1,0.1429,4,null,"ABS"]
["MMV396794",null,null,"c1(Cl)c(ccc(Cl)c1)OCC(O)CNC(C)(C)CC(C)(C)C",null,2.817,2.396,4.143,348.3,2,3,41.49,0.3636,8,null,"ABS"]
["SA26",null,null,"CCn1c([n+](c2c1C(=O)c3ccccc3C2=O)CC(C)C)C",null,0.6025,0.5631,4.356,297.4,0,4,42.95,0.125,3,null,"ABS"]
["RH3",null,null,"CC12OC3OC(OC)C(C)C4CCC(C)C(CC1)C43OO2",null,2.489,2.935,2.935,298.4,0,5,46.15,0.04167,1,null,"ABS"]
["MMV000006",null,null,"C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4",null,2.204,2.9,2.9,282.3,0,5,53.99,0,0,null,"ABS"]
["RH4",null,null,"O=C(O)CCC(=O)OC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,1.999,0.6658,2.532,384.4,1,8,100.5,0.1667,5,null,"ABS"]
["SA25",null,null,"Cc1n(c2c([n+]1CC(C)C)C(=O)c3ccccc3C2=O)C",null,0.868,0.1997,4.017,283.3,0,4,42.95,0.08696,2,null,"ABS"]
["MMV670997",null,null,"NC1CCN(CC1)c2nc(N)nc3cc(sc23)c4ccc(cc4)C(F)(F)F",null,1.075,2.542,3.642,393.4,2,5,81.06,0.1,3,null,"ABS"]
["MMV642944",null,null,"CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)c3ccc(nc3)C(F)(F)F",null,0.6878,2.489,2.969,394.4,1,6,98.83,0.1379,4,null,"ABS"]
["SA32",null,null,"CCCCCCn1c([n+](c2c1C(=O)c3ccccc3C2=O)CC(C)C)C",null,0.2478,1.478,5.645,353.5,0,4,42.95,0.25,7,null,"ABS"]
["MMV006172",null,null,"CN1CCN(CC1)c2ccc(Nc3c4ccccc4nc5ccccc35)cc2",null,1.316,4.149,4.085,368.5,1,4,31.4,0.09375,3,null,"ABS"]
["MMV007181",null,null,"Cc1cc(Nc2ccc(OCc3ccccc3)cc2)nc4cc(O)ccc14",null,-0.01088,4.749,4.749,356.4,2,4,54.38,0.1667,5,null,"ABS"]
["MMV642943",null,null,"Nc1ncc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CCNCC4",null,1.647,2.473,2.956,427.4,2,6,84.14,0.1471,5,null,"ABS"]
["MMV652007",null,null,"OB1OCc2cccc(CCC(=O)O)c12",null,4.213,-0.8683,0.9594,206,2,4,66.76,0.1875,3,null,"ABS"]
["MMV665980",null,null,"OC1CCCCC1C2(CCCCC2)NC(=S)Nc3ccccc3",null,1.303,3.756,3.756,332.5,3,3,44.29,0.2,5,null,"ABS"]
["HW22",null,null,"CC(C)(C)c1ccc(cc1)NC(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,1.147,3.329,4.159,527.7,1,8,72.5,0.1163,5,null,"ABS"]
["CLM3",null,null,"NC(C(C1=CC=C(C(F)(F)F)C=C1)=N2)=NC=C2C3=CC=C(C(N4CCNCC4)=O)C=C3",null,1.647,2.473,2.956,427.4,2,6,84.14,0.1471,5,null,"ABS"]
["SC83288",null,null,"COC(=O)N1CCN(CC1)C(=N)c1cccc(NC(=O)Nc2ccc(cc2)S(=O)(=O)NCc2ccc(cc2)S(N)(=O)=O)c1",null,1.775,1.889,1.603,629.7,5,14,204.1,0.2826,13,null,"ABS"]
["MMV006427",null,null,"COc1cc(OC)c(cc1Cl)N(C)C(=O)c2cc3CS(=O)(=O)c4ccccc4c3s2",null,1.003,2.903,2.903,464,0,6,72.91,0.1515,5,null,"ABS"]
["SA30",null,null,"CCCCn1c([n+](c2c1C(=O)c3ccccc3C2=O)CC(C)C)C",null,0.7411,1.007,4.87,325.4,0,4,42.95,0.1923,5,null,"ABS"]
["MMV672643",null,null,"CS(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(nc3)C(F)(F)F",null,0.9622,2.877,3.092,377.4,1,4,68.87,0.1429,4,null,"ABS"]
["DM-24",null,null,"FC(F)(F)c1nc(on1)c1ccc(CCN2CCC(Nc3nc4ccccc4n3C)CC2)cc1",null,1.784,3.101,4.514,470.5,1,7,72.01,0.1842,7,null,"ABS"]
["AH24",null,null,"Fc1ccc(cc1F)c1nc2c([NH]1)ccnc2N1CCC(CC1)CN1CCOCC1",null,1.899,2.952,3.122,413.5,1,6,57.28,0.1176,4,null,"ABS"]
["PBI.19",null,null,"CCN(CC)CCNC1=CC(C2=CC=C(C(F)(F)F)C=C2)=C(C#N)C3=NC4=C(N5CCOCC5)C=CC=C4N31",null,1.093,4.039,5.427,536.6,1,7,68.83,0.2326,10,null,"ABS"]
["MMV668308",null,null,"CNc1nc(NCCCN(C)C)c2sc(cc2n1)c3cocc3",null,3.044,1.108,3.019,331.4,2,6,66.22,0.28,7,null,"ABS"]
["NITD246",null,null,"CC1CC2=C(C3(N1)C4=C(C=CC(=C4)Cl)NC3=O)NC5=CC(=C(C=C25)F)F",null,1.053,2.17,3.312,373.8,3,4,56.92,0,0,null,"ABS"]
["MMV000448",null,null,"CN(C)CCCNc1c2ccccc2nc3ccccc13",null,2.734,1.791,3.457,279.4,1,3,28.16,0.2174,5,null,"ABS"]
["MMV019406",null,null,"CCC1(C)CC(CCNCc2ccccc2O)(CCO1)c3ccc(C)cc3",null,0.5182,2.028,5.377,367.5,2,3,41.49,0.2414,7,null,"ABS"]
["CLM-31",null,null,"CS(=O)c1ccc(cc1)c2cnn3ccc(cc23)c4cccc(c4)S(=O)(=O)C5CC5",null,0.3293,3.806,3.806,436.5,0,5,68.51,0.1471,5,null,"ABS"]
["MMV670401",null,null,"Nc1ncc(cc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CC[C@@H](O)C4",null,0.8355,2.729,2.942,427.4,2,5,79.45,0.1471,5,null,"ABS"]
["MMV007695",null,null,"COc1ccc(cc1N2C(=O)C3C(C2=O)C4(C(=O)C3(C(=C4c5ccc(C)cc5)c6ccc(C)cc6)c7ccccc7)c8ccccc8)C(=O)C",null,-2.315,4.886,4.886,657.8,0,6,80.75,0.1228,7,null,"ABS"]
["MMV000248",null,null,"CCN(CC)CCN1C(=N)N(CC(O)c2ccc(Cl)c(Cl)c2)c3ccccc13",null,2.534,2.537,3.449,421.4,2,5,57.18,0.2667,8,null,"ABS"]
["RH16",null,null,"O=S(=O)(N1C(=O)C(C)C2CCC(C)C3CCC4(C)OOC32C1O4)c1cccs1",null,1.075,3.188,3.188,427.5,0,7,82.14,0.0625,2,null,"ABS"]
["KS54",null,null,"ClC1=CC(N=C2N3C(NCCNCC)=CC(C4=CC=C(C(F)(F)F)C=C4)=C2C#N)=C3C=C1",null,0.3992,3.581,4.841,457.9,2,5,65.15,0.2286,8,null,"ABS"]
["10-Arylamine",null,null,"Fc1ccc(cc1)NC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,0.7676,2.811,3.952,377.4,1,5,48.95,0.06452,2,null,"ABS"]
["Arylamine",null,null,"CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)Nc5ccc(cc5)F)C",null,0.7676,2.811,3.952,377.4,1,5,48.95,0.06452,2,null,"ABS"]
["KS46",null,null,"N#CC1=C(C2=CC=C(C#N)C=C2)C=C(NCCNCC)N3C1=NC4=C3C=CC=C4",null,1.217,2.289,3.316,380.4,2,6,88.94,0.25,8,null,"ABS"]
["PC18",null,null,"CNC(=O)c1ccc(cc1)c1cnc2ccc(nn12)c1cccc(c1)S(C)(=O)=O",null,1.039,2.253,2.253,406.5,1,7,93.43,0.1563,5,null,"ABS"]
["HW24",null,null,"Fc1ccc(cc1)NC(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,1.421,2.919,3.521,489.6,1,8,72.5,0.1,4,null,"ABS"]
["BRD3444",null,null,"COc1ccc(cc1)NC(=O)N1CC2C(c3ccc(C#Cc4ccccc4)cc3)C(CO)N2CCCC1",null,1.031,3.381,4.734,495.6,2,6,65.04,0.1951,8,null,"ABS"]
["MMV892604",null,null,"CC(C)C1(C(=C(N)Oc2[nH]nc(C)c12)C#N)c3cc(F)cc(c3)N4CCC(CC(=O)O)CC4",null,1.095,0.4555,2.954,453.5,3,8,128.3,0.1667,6,null,"ABS"]
["MMV011438",null,null,"COC(=O)c1ccc(cc1)C2N(C(=O)c3ccccc3)c4ccccc4N=C5CC(CC(=C25)O)c6ccc(F)cc6",null,-1.341,5.359,5.359,546.6,1,6,79.2,0.1304,6,null,"ABS"]
["MMV666101",null,null,"COc1ccc(cc1)C2=C(c3ccc(OC)cc3)C4(C5C(C(=O)N(C5=O)c6ccc(C)cc6)C2(C4=O)c7ccccc7)c8ccccc8",null,-2.666,4.666,4.666,631.7,0,6,72.91,0.1273,7,null,"ABS"]
["MMV019313",null,null,"CN1C(=O)c2cc(sc2c3ccccc13)C(=O)NCCCN4CCCCCC4",null,1.918,2.541,3.943,397.5,1,5,54.34,0.1935,6,null,"ABS"]
["MMV006087",null,null,"c(c(ccn1)NCCN(CC)CC)(ccc(Cl)c2)c12",null,3.04,1.388,3.68,277.8,1,3,28.16,0.3,6,null,"ABS"]
["RH18",null,null,"O=C1CC2(CCC1C2(C)C)CS(=O)(=O)N1C2OC3(C)CCC4C(C)CCC(C(C)C1=O)C42OO3",null,1.349,3.186,3.186,495.6,0,8,99.21,0.07692,3,null,"ABS"]
["SA29",null,null,"Cc1n(c2c([n+]1CC(C)C)C(=O)c3ccccc3C2=O)C4CC4",null,0.5298,0.8212,4.441,309.4,0,4,42.95,0.1154,3,null,"ABS"]
["RH9",null,null,"O=S(=O)(c1ccccc1)N1C2OC3(C)CCC4C(C)CCC(C(C)C1=O)C42OO3",null,1.051,3.252,3.252,421.5,0,7,82.14,0.06061,2,null,"ABS"]
["MMV675615",null,null,"CS(=O)c1ccc(cc1)c2cnn3ccc(cc23)c4cccc(c4)S(=O)(=O)C5CC5",null,0.3293,3.806,3.806,436.5,0,5,68.51,0.1471,5,null,"ABS"]
["SA31",null,null,"Cc1n(c2c([n+]1CC(C)C)C(=O)c3ccccc3C2=O)CC(C)C",null,0.1527,1.217,4.841,325.4,0,4,42.95,0.1538,4,null,"ABS"]
["MMV666596",null,null,"CSC1=NC(=Nc2c(C)cccc2C)C3(CCC(CC3)C(C)(C)C)N1c4ccc(Cl)cc4",null,-1.521,3.357,7.218,468.1,0,3,27.96,0.1143,4,null,"ABS"]
["MMV000662",null,null,"COc1ccc(NC(=O)C2C(N(CC(C)C)C(=O)c3ccccc23)c4cccs4)cc1",null,0.3685,4.573,4.573,434.6,1,5,58.64,0.2059,7,null,"ABS"]
["MMV667530",null,null,"OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1)c4ccc(Cl)cc4Cl",null,2.063,0.9304,0.601,361.2,3,4,65.12,0.07407,2,null,"ABS"]
["RH7",null,null,"CCCCS(=O)(=O)N1C2OC3(C)CCC4C(C)CCC(C(C)C1=O)C42OO3",null,1.648,3.106,3.106,401.5,0,7,82.14,0.1333,4,null,"ABS"]
["MMV642943",null,null,"Nc1ncc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CCNCC4",null,1.647,2.473,2.956,427.4,2,6,84.14,0.1471,5,null,"ABS"]
["MMV006303",null,null,"c1(c(ccn2)NCCN(CC)CC)c2cc(cccc3)c3c1",null,2.092,2.231,4.252,293.4,1,3,28.16,0.25,6,null,"ABS"]
["SA16",null,null,"CCCn1c([n+](c2c1C(=O)c3ccccc3C2=O)C(C)C)C",null,1.191,0.6484,4.199,297.4,0,4,42.95,0.125,3,null,"ABS"]
["MMV665827",null,null,"CCOC(=O)C1=CN(CC)c2cc(N3CCCCC3)c(F)cc2C1=O",null,1.1,2.621,3.442,346.4,0,5,51.54,0.1852,5,null,"ABS"]
["MMV000061",null,null,"CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C",null,2.78,2.347,4.105,284.4,0,3,19.37,0.09091,2,null,"ABS"]
["MMV670930",null,null,"CS(=O)c1ccc(cc1)c2cnc(N)c(n2)c3ccc(nc3)C(F)(F)F",null,0.8707,2.688,3.334,378.4,1,5,81.76,0.1429,4,null,"ABS"]
["CLM9f",null,null,"NC1=NC=C(C2=CC=C(C(N3CC(O)C3)=O)C=C2)N=C1C4=CC=C(C(F)(F)F)C=C4",null,1.006,2.372,2.866,414.4,2,6,92.34,0.1515,5,null,"ABS"]
["MMV674192",null,null,"Nc1ncc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CC(O)C4",null,1.006,2.372,2.866,414.4,2,6,92.34,0.1515,5,null,"ABS"]
["KS59",null,null,"ClC1=CC(N=C2N3C(NCCNCC)=CC(C4=CC=C(C(F)(F)F)C=C4)=C2C#N)=C3C=C1Cl",null,0.02655,3.983,5.208,492.3,2,5,65.15,0.2222,8,null,"ABS"]
["MMV018052",null,null,"CC1(C)CC(O)(CC(C)(C)N1)COc1ccc(cc1)C1CCC2(OC3(OO2)C2CC4CC3CC(C4)C2)CC1",null,1.118,2.811,3.837,525.7,2,6,69.18,0.09091,4,null,"ABS"]
["MMV673927",null,null,"Nc1ncc(nc1c2ccc(nc2)C(F)(F)F)c3ccc4nccn4c3",null,1.14,2.753,3.082,356.3,1,6,81.99,0.1034,3,null,"ABS"]
["MMV007160",null,null,"Cc1ccc(cc1)N2C3N(c4ccccc4C2N(c5ccccc35)S(=O)(=O)c6ccc(C)cc6)S(=O)(=O)c7ccc(C)cc7",null,-2.367,4.291,3.966,621.8,0,7,78,0.1,5,null,"ABS"]
["MMV019066",null,null,"COc1ccccc1CNC(=O)CCN2C(=O)Nc3ccsc3C2=O",null,2.238,1.377,1.377,359.4,2,7,93.19,0.2593,7,null,"ABS"]
["MMV394902",null,null,"CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(cc3)C(F)(F)F",null,0.5939,3.2,3.647,392.4,1,4,73.05,0.1379,4,null,"ABS"]
["MMV672641",null,null,"FC1CCN(COc2ccc(cc2)C3CCC4(CC3)OOC5(OO4)[C@@H]6C[C@H]7C[C@H](C[C@@H]5C7)C6)CC1",null,1.252,2.815,3.426,487.6,0,6,49.39,0.09756,4,null,"ABS"]
["MMV1580857",null,null,"C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]2CO[C@@H](C\\C(=C\\C(=O)OCCCCCCCCC(=O)O)\\C)[C@H](O)[C@@H]2O",null,2.674,-0.4176,2.981,500.6,4,9,146,0.4722,17,null,"ABS"]
["PBI.103",null,null,"CC(Nc1cc(c(c2nc3cc(c(cc3n12)F)F)C#N)C(F)(F)F)c1ccc(cc1)F",null,-0.8972,3.206,5.002,434.3,1,4,53.12,0.1471,5,null,"ABS"]
["MMV670402",null,null,"Nc1ncc(cc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CC[C@H](O)C4",null,0.8355,2.729,2.942,427.4,2,5,79.45,0.1471,5,null,"ABS"]
["MMV650381",null,null,"CNC1=CC=C(C=C1)N(C)C(=O)C1=CN2C(C=N1)=NC=C2C1=CC=C(Cl)C=C1",null,1.649,2.288,3.271,391.9,1,6,62.53,0.1613,5,null,"ABS"]
["PBI.105",null,null,"CC(Nc1cc(c(c2nc3cc(c(cc3n12)F)F)C#N)C(F)(F)F)c1ccc(cc1)Cl",null,-0.9244,3.768,5.592,450.8,1,4,53.12,0.1471,5,null,"ABS"]
["PBI.111",null,null,"CC(Nc1cc(c(c2nc3cc(c(cc3n12)F)F)C#N)C(F)(F)F)c1ccc(cc1)C",null,-0.7404,3.419,5.538,430.4,1,4,53.12,0.1471,5,null,"ABS"]
["MMV006429",null,null,"CC(C)CN1C(C(C(=O)Nc2cc(C)on2)c3ccccc3C1=O)c4cccs4",null,0.7318,3.933,3.933,409.5,1,6,75.44,0.1875,6,null,"ABS"]
["CLM17",null,null,"NC1=NC=C(C2=CC=C(C(N)=O)C=C2)N=C1C3=CC=C(C(F)(F)F)C=C3",null,0.7913,2.746,3.199,358.3,2,5,94.89,0.1429,4,null,"ABS"]
["MMV642990",null,null,"NC(=O)c1ccc(cc1)c2cnc(N)c(n2)c3ccc(cc3)C(F)(F)F",null,0.7913,2.746,3.199,358.3,2,5,94.89,0.1429,4,null,"ABS"]
["MMV642942",null,null,"CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)c3ccc(cc3)C(F)(F)F",null,0.5217,2.91,3.988,393.4,1,5,85.94,0.1379,4,null,"ABS"]
["MMV666023",null,null,"C(c1ccccc1)n2c(N=Nc3c(Nc4ccccc4)ccc5ccccc35)nc6ccccc26",null,-2.331,6.569,6.569,453.5,1,5,54.57,0.15,6,null,"ABS"]
["MMV1557817",null,null,"CC(C)(C)CC(=O)NC(C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2",null,0.4006,2.195,2.917,394.4,3,5,78.43,0.2759,8,null,"ABS"]
["KS60",null,null,"ClC1=CC2=C(N=C3N2C(NCCNCC)=CC(C4=CC=C(C(F)(F)F)C=C4)=C3C#N)C(Cl)=C1",null,0.02655,4.068,5.208,492.3,2,5,65.15,0.2222,8,null,"ABS"]
["MMV006389",null,null,"Fc1cccc(c1)C2Sc3ccccc3N=C4C2C(=O)c5ccccc45",null,-1.165,4.943,4.943,359.4,0,2,29.43,0.03333,1,null,"ABS"]
["AST",null,null,"FC(C=C1)=CC=C1CN2C3=CC=CC=C3N=C2NC4CCN(CCC5=CC=C(OC)C=C5)CC4",null,1.125,3.88,5.7,458.6,1,5,42.32,0.2105,8,null,"ABS"]
["MMV674132",null,null,"CS(=O)(=O)c1ccc(cc1)c2cnn3CCC(Nc23)c4cccc(c4)S(=O)(=O)C5CC5",null,2.195,1.829,2.306,457.6,1,7,98.13,0.1429,5,null,"ABS"]
["PBI.13",null,null,"CCNCCNc1cc(c(c2n1c3c(n2)ccc(c3Cl)C)C#N)c4ccc(cc4)Cl",null,0.2871,3.757,4.954,438.4,2,5,65.15,0.2121,7,null,"ABS"]
["SA14",null,null,"CCCC[n+]1c(n(c2c1C(=O)c3ccccc3C2=O)CC)C",null,1.211,0.3351,4.321,297.4,0,4,42.95,0.1667,4,null,"ABS"]
["10-Phenylurea",null,null,"O=C(Nc1ccccc1)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,1.915,2.821,3.366,471.6,1,8,72.5,0.1026,4,null,"ABS"]
["Phenylurea",null,null,"CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)N5CCN(CC5)C(=O)Nc6ccccc6)C",null,1.915,2.821,3.366,471.6,1,8,72.5,0.1026,4,null,"ABS"]
["MMV668809",null,null,"CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)c3ccc(N)nc3",null,1.295,1.737,1.046,341.4,2,7,124.9,0.1154,3,null,"ABS"]
["PBI.120",null,null,"C[C@H](Nc1cc(c(c2nc3cc(c(cc3n12)F)F)C#N)C(F)(F)F)c1ccc(cc1)F",null,-0.9389,3.208,5.002,434.3,1,4,53.12,0.1471,5,null,"ABS"]
["MMV672925",null,null,"CS(=O)(=O)c1cccc(c1)c2ccc3ncc(c4ccc(cc4)S(=O)(=O)CCCN)n3n2",null,1.725,1.331,1.995,470.6,1,8,124.5,0.2,7,null,"ABS"]
["MMV000062",null,null,"NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1",null,1.761,-0.19,2.819,340.4,4,6,118.2,0.3846,10,null,"ABS"]
["MMV668807",null,null,"Nc1ncc(nc1c2ccc(nc2)C(F)(F)F)c3ccncc3",null,1.192,2.32,2.578,317.3,1,5,77.58,0.12,3,null,"ABS"]
["MMV019555",null,null,"C(CCCNc1c2CCCCc2nc3ccccc13)CCNc4c5CCCCc5nc6ccccc46",null,0.6766,3.729,5.185,478.7,2,4,49.84,0.2195,9,null,"ABS"]
["SA34",null,null,"CCCCCCCCn1c([n+](c2c1C(=O)c3ccccc3C2=O)CC(C)C)C",null,-0.1278,1.882,6.303,381.5,0,4,42.95,0.3,9,null,"ABS"]
["SA35",null,null,"CCCCCCCCCCCCn1c([n+](c2c1C(=O)c3ccccc3C2=O)CC(C)C)C",null,-0.442,2.506,7.128,437.6,0,4,42.95,0.3824,13,null,"ABS"]
["3-Deazaneplanocin A",null,null,"C1=CN=C(C2=C1N(C=N2)[C@@H]3C=C([C@H]([C@H]3O)O)CO)N",null,4.059,-1.04,-0.8688,262.3,4,7,117.4,0.09524,2,null,"ABS"]
["HW27",null,null,"FC(F)(F)c1ccc(cc1)C(=O)N1CCN(CC1)C1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,1.491,2.919,3.881,524.6,0,7,60.47,0.09524,4,null,"ABS"]
["SA27",null,null,"CCCn1c([n+](c2c1C(=O)c3ccccc3C2=O)CC(C)C)C",null,0.9638,0.7933,4.533,311.4,0,4,42.95,0.16,4,null,"ABS"]
["SA28",null,null,"Cc1n(c2c([n+]1CC(C)C)C(=O)c3ccccc3C2=O)C(C)C",null,0.4068,1.074,4.509,311.4,0,4,42.95,0.12,3,null,"ABS"]
["MMV000642",null,null,"COc1ccc(NC(=O)C2C(N(CC(C)C)C(=O)c3ccccc23)c4cccs4)cc1Cl",null,-0.211,5.149,5.149,469,1,5,58.64,0.2,7,null,"ABS"]
["SA11",null,null,"CCCn1c([n+](c2c1C(=O)c3ccccc3C2=O)CC)C",null,1.439,0.1223,3.983,283.3,0,4,42.95,0.1304,3,null,"ABS"]
["MK5c",null,null,"COC(C=C1)=CC=C1CCN(CC2)CCC2NC3=NC4=CC=CC=C4N3",null,3.168,1.982,3.701,350.5,2,5,53.18,0.2069,6,null,"ABS"]
["MMV666810",null,null,"Nc1ncc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CCC(O)CC4",null,0.543,2.568,3.379,442.4,2,6,92.34,0.1429,5,null,"ABS"]
["CLM9l2",null,null,"NC1=NC=C(C2=CC=C(C(N3CCC(O)CC3)=O)C=C2)N=C1C4=CC=C(C(F)(F)F)C=C4",null,0.543,2.568,3.379,442.4,2,6,92.34,0.1429,5,null,"ABS"]
["RH17",null,null,"Clc1cc(c(Cl)s1)S(=O)(=O)N1C(=O)C(C)C2CCC(C)C3CCC4(C)OOC32C1O4",null,0.3972,3.905,3.905,496.4,0,7,82.14,0.05882,2,null,"ABS"]
["MMV006203",null,null,"Cc1cc(NCCN2CCCCC2)c3ccc4ccccc4c3n1",null,1.807,2.953,4.393,319.4,1,3,28.16,0.1481,4,null,"ABS"]
["MMV667482",null,null,"CNc1nc(NCCCN(C)C)c2sc(cc2n1)c3ccc(N)cc3",null,2.788,1.414,2.88,356.5,3,6,79.1,0.2593,7,null,"ABS"]
["MMV670771",null,null,"Nc1nc(NC2CCCNC2)c3sc(cc3n1)c4ccc(cc4)C(F)(F)F",null,1.415,2.463,3.759,393.4,3,5,75.86,0.1333,4,null,"ABS"]
["MMV668648",null,null,"Nc1ncc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)N4CC[C@H](O)C4",null,0.7749,2.472,3.193,428.4,2,6,92.34,0.1471,5,null,"ABS"]
["DSM265",null,null,"Cc1cc(Nc2ccc(cc2)S(F)(F)(F)(F)F)n2c(n1)nc(n2)C(F)(F)C",null,2.876,3.529,3.529,415.3,1,5,55.11,0.1379,4,null,"ABS"]
["MMV688533",null,null,"NC(=N)NC(=O)c1cc(C#Cc2ccc(c(c2)C(=O)Nc2ccccn2)C(F)(F)F)cc(c1)C(F)(F)F",null,-0.1517,2.228,3.439,519.4,4,7,121,0.2564,10,null,"ABS"]
["MMV675052",null,null,"COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCc4ccccc4)N5CCCN(C)CC5",null,2.573,2.781,3.92,490.6,1,8,65.99,0.175,7,null,"ABS"]
["MMV027634",null,null,"Cc1nc(O)c2c(ccc3ccc(CNc4ccc(cc4)C(=O)CC(CCC(=O)O)C(=O)O)cc23)n1",null,0.224,-0.9956,3.771,487.5,4,9,149.7,0.2564,10,null,"ABS"]
["MMV670654",null,null,"CS(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)S(=O)C",null,1.04,2.724,2.724,395.5,0,5,64.33,0.1333,4,null,"ABS"]
["RH11",null,null,"FC(F)(F)c1ccc(cc1)S(=O)(=O)N1C2OC3(C)CCC4C(C)CCC(C(C)C1=O)C42OO3",null,0.1492,3.866,3.866,489.5,0,7,82.14,0.08108,3,null,"ABS"]
["MMV020492",null,null,"CC1CN(CC(C)O1)C(=O)c2sc3ccccc3c2Cl",null,2.008,3.369,3.369,309.8,0,3,29.54,0.09091,2,null,"ABS"]
["MMV666693",null,null,"COc1cccc(C=CC2=NC(=O)c3ccccc3O2)c1OC",null,2.077,2.818,2.818,309.3,0,5,61.56,0.16,4,null,"ABS"]
["MMV000024",null,null,"CCc1nc(N)nc(N)c1c2ccc(Cl)cc2",null,2.358,2.44,2.543,248.7,2,4,77.82,0.1111,2,null,"ABS"]
["AH15",null,null,"Fc1ccc(cc1F)c1nc2c([NH]1)ccnc2N1CCCN(CC2CC2)CC1",null,1.899,3.039,3.654,383.4,1,5,48.05,0.125,4,null,"ABS"]
["MMV1793799",null,null,"CN(C)Cc1cc2nc(c3ccc(F)c(NS(=O)(=O)C)c3)c(c4ccnc(NCC5CC5)n4)n2cc1C",null,1.384,2.624,4.188,523.6,2,9,104.5,0.2195,9,null,"ABS"]
["MMV000023",null,null,"COc1cc(NC(C)CCCN)c2ncccc2c1",null,3.814,1.17,1.636,259.3,2,4,60.17,0.3,6,null,"ABS"]
["MMV000130",null,null,"NCC(=O)N1CCn2c(C1(C)C)nc(c2Nc1ccc(cc1)F)c1ccc(cc1)F",null,1.724,1.74,2.596,411.4,2,6,76.18,0.1515,5,null,"ABS"]
["MMV1557821",null,null,"COC(=O)N1CCN(CC1)C(=N)c1cccc(NC(=O)Nc2ccc(cc2)S(=O)(=O)NCc2ccc(cc2)S(N)(=O)=O)c1",null,1.775,1.889,1.603,629.7,5,14,204.1,0.2826,13,null,"ABS"]
["MMV000051",null,null,"CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O",null,4.591,-0.2841,2.16,425,4,7,102.3,0.2857,8,null,"ABS"]
["MMV000147",null,null,"CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(=O)O",null,1.779,-0.2409,2.289,360.4,3,8,133.6,0.3704,10,null,"ABS"]
["MMV1793038",null,null,"OCC1C(c2ccc(C#Cc3cccc(F)c3)cc2)C(C#N)N1C(=O)NCCC",null,0.892,3.816,3.816,391.4,2,5,76.36,0.2903,9,null,"ABS"]
["MMV085203",null,null,"COc1ccccc1N=C2C(=O)c3ccccc3C(=C2N4CCCCC4)O",null,1.013,3.502,3.502,362.4,1,5,62.13,0.1,3,null,"ABS"]
["MMV034055",null,null,"COc1cc2[nH]c(C)c(c(=O)c2cc1Cl)c1ccc(cc1)Oc1ccc(cc1)OC(F)(F)F",null,-0.9784,5.905,5.905,475.8,1,5,60.55,0.1667,6,null,"ABS"]
["MMV000445",null,null,"CCCCCCN1C(=N)N(CC(O)COc2cccc(C)c2)c3ccccc13",null,2.251,3.881,3.881,381.5,2,5,63.17,0.3333,10,null,"ABS"]
["P218",null,null,"CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(=O)O",null,1.779,-0.2409,2.289,360.4,3,8,133.6,0.3704,10,null,"ABS"]
["MMV018912",null,null,"Cc1cc(Nc2ccc(cc2)S(F)(F)(F)(F)F)n2c(n1)nc(n2)C(F)(F)C",null,2.876,3.529,3.529,415.3,1,5,55.11,0.1379,4,null,"ABS"]
["MMV1576861",null,null,"C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2ccc(cc2)C(=O)N3CCN(C)CC3)c4ccccc4",null,2.806,1.704,2.811,514.7,3,7,84.91,0.2927,12,null,"ABS"]
["MMV000024",null,null,"CCc1nc(N)nc(N)c1c2ccc(Cl)cc2",null,2.358,2.44,2.543,248.7,2,4,77.82,0.1111,2,null,"ABS"]
["MMV019690",null,null,"COc1ccc(cc1CN2CCN(CC2)c3ccc(F)cc3)C4NCCc5c4[nH]c6ccccc56",null,2.177,3.674,4.573,470.6,2,5,43.53,0.125,5,null,"ABS"]
["MMV000046",null,null,"OC1=C([C@@H]2CC[C@H](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O",null,-0.5621,2.043,5.302,366.8,1,3,54.37,0.06897,2,null,"ABS"]
["MMV000046",null,null,"OC1=C([C@@H]2CC[C@H](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O",null,-0.5621,2.043,5.302,366.8,1,3,54.37,0.06897,2,null,"ABS"]
["MMV884705",null,null,"Cc1c(CCOc2cc(F)ccc2c3ccc4ncc(CCN)n4c3)c(CO)nn1C",null,1.618,0.8106,2.849,423.5,2,7,90.6,0.2353,8,null,"ABS"]
["MMV976397",null,null,"Fc1ccc(F)cc1CCC(=O)NCCNC(=O)C(O)C(C)(C)CO",null,2.635,0.9258,0.9258,358.4,4,6,98.66,0.44,11,null,"ABS"]
["MMV665994",null,null,"Cc1nc2ccccc2c(O)c1CC=C(Cl)Cl",null,2.125,3.41,3.41,268.1,1,2,33.12,0.1111,2,null,"ABS"]
["MMV007396",null,null,"Cc1ccccc1OCCSc2nc3ccc(NC(=O)c4cccs4)cc3s2",null,-0.4908,5.236,5.236,426.6,1,4,51.22,0.2581,8,null,"ABS"]
["MMV007654",null,null,"Cc1ccc(C)c(c1)c2csc(Nc3ccc(C)c(C)c3)n2",null,0.1793,5.166,5.166,308.4,1,2,24.92,0.125,3,null,"ABS"]
["TCMDC-124064",null,null,"c1ccc2c(c1)n(c(=N)n2CC(c3ccc(c(c3)Cl)Cl)O)CCN4CCCCC4",null,2.389,2.965,3.637,433.4,2,5,57.18,0.1875,6,null,"ABS"]
["MMV674333",null,null,"CS(=O)(=O)c1ccc(CNC(=O)c2cnc(N)c(c2)c3ccc(cc3)C(F)(F)F)cc1",null,0.4899,2.637,2.748,449.4,2,6,102.1,0.2121,7,null,"ABS"]
["PP33",null,null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2ccccc2)N(C)C1=O",null,-0.1196,5.028,5.028,419.4,0,4,39.82,0.08571,3,null,"ABS"]
["CLM-19",null,null,"CS(=O)(=O)c1ccc(cc1)c2cnn3ccc(cc23)c4cccc(c4)S(=O)(=O)C5CC5",null,0.9161,3.342,3.342,452.5,0,6,85.58,0.1429,5,null,"ABS"]
["MMV674850",null,null,"CS(=O)(=O)c1ccc(cc1)c2cnn3ccc(cc23)c4cccc(c4)S(=O)(=O)C5CC5",null,0.9161,3.342,3.342,452.5,0,6,85.58,0.1429,5,null,"ABS"]
["MMV008829",null,null,"CCCN1C(=N)C(=CC2=C1N=C3N(C=CC=C3C)C2=O)C(=O)NC4CCCCC4",null,0.562,4.08,4.08,393.5,2,7,92.25,0.1563,5,null,"ABS"]
["MMV000699",null,null,"Cc1ccc(cc1)C2CC(n3nc(cc3N2)C(=O)N4CCN(CC4)C(c5ccccc5)c6ccccc6)C(F)(F)F",null,1.671,4.289,4.992,559.6,1,6,53.4,0.1522,7,null,"ABS"]
["Givinostat (ITF2357)",null,null,"CCN(CC)Cc1ccc2cc(ccc2c1)COC(=O)Nc3ccc(cc3)C(=O)NO",null,1.757,2.149,3.37,421.5,3,7,90.9,0.3333,11,null,"ABS"]
["ITF 2357",null,null,"CCN(CC)Cc1ccc2cc(ccc2c1)COC(=O)Nc3ccc(cc3)C(=O)NO",null,1.757,2.149,3.37,421.5,3,7,90.9,0.3333,11,null,"ABS"]
["TCMDC-137961",null,null,"COc1ccc(c2c1cccc2)CCNCCCCNCCc3ccc(c4c3cccc4)OC",null,-0.04432,2.983,6.129,456.6,2,4,42.52,0.3514,13,null,"ABS"]
["MMV007384",null,null,"COc1ccc(cc1)c2nc3cc(Cc4ccc5[nH]c(nc5c4)c6ccc(OC)cc6)ccc3[nH]2",null,0.455,5.112,5.112,460.5,2,6,75.82,0.15,6,null,"ABS"]
["TCMDC-140009",null,null,"Cc1c(cc(o1)c2ccc(cc2)Cl)C(=O)NCCC3CCN(CC3)CCCCCNC(=O)/C=C/c4ccc(c(c4)Cl)Cl",null,0.4646,4.934,6.743,631,2,6,74.58,0.3333,15,null,"ABS"]
["PP24",null,null,"FC(F)(F)c1cc(ccc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1ccc(O)nc1",null,-0.1101,3.395,3.395,422.4,2,6,83.8,0.08571,3,null,"ABS"]
["DDD01299704",null,null,"C(Nc1ncnc2sccc12)C1CCCN1c1cccnn1",null,2.091,1.695,3.244,312.4,1,6,66.83,0.16,4,null,"ABS"]
["MMV006753",null,null,"CC1=CC(=O)Oc2c1ccc3oc(C(=O)c4ccccc4)c(C)c23",null,0.6832,4.15,4.15,318.3,0,4,60.42,0.07407,2,null,"ABS"]
["TCMDC-123792",null,null,"Cn1c(c(c(n1)C(F)(F)F)c2ccc(cc2)Br)NC(=O)Cc3ccccc3F",null,0.203,4.633,4.633,456.2,1,4,46.92,0.2,6,null,"ABS"]
["Quisinostat (JNJ-26481585) 2HCl",null,null,"Cn1cc(c2c1cccc2)CNCC3CCN(CC3)c4ncc(cn4)C(=O)NO",null,1.793,0.7049,2.219,394.5,3,8,95.31,0.2188,7,null,"ABS"]
["TCMDC-132289",null,null,"c1cc(cc(c1)S(=O)(=O)NCCN2CCCC2)c3ccc(cc3)CNCc4ccc(cc4)F",null,1.644,2.704,4.269,467.6,2,5,61.44,0.2778,10,null,"ABS"]
["MMV396672",null,null,"C(F)(F)(F)c(cc1)ccc1C(=O)NCC(N2CCCCCC2)c(ccs3)c3",null,1.663,2.915,4.867,396.5,1,3,32.34,0.2414,7,null,"ABS"]
["PP34",null,null,"FC(F)(F)c1cc(ccc1)N1C(=O)Nc2cnc3ccc(cc3c21)c1ccc(N)cc1",null,-0.3042,3.806,4.141,420.4,2,5,76.7,0.08571,3,null,"ABS"]
["MMV007208",null,null,"COc1ccc(OC)c(c1)C2C3=C(CC(C)(C)CC3=O)N(C4=C2C(=O)CC(C)(C)C4)c5ccc(Cl)c(Cl)c5",null,-1.471,6.328,6.328,554.5,0,5,55.84,0.09524,4,null,"ABS"]
["PP45",null,null,"FC(F)(F)c1cc(ccc1)N1c2c(cnc3ccc(cc32)c2cccc(C#N)c2)N(C)C1=O",null,-0.3941,4.919,4.919,444.4,0,5,63.61,0.1081,4,null,"ABS"]
["MMV007199",null,null,"COc1ccccc1N2C(=N)SC(=Cc3ccc(OCc4ccccc4F)cc3)C2=O",null,-0.7675,2.393,4.569,434.5,1,5,62.62,0.1765,6,null,"ABS"]
["MMV665810",null,null,"O=C(Nc1cccc(c1)C2=NCCN2)Nc3cccc(c3)C4=NCCN4",null,2.309,0.1934,1.705,348.4,4,7,89.91,0.2069,6,null,"ABS"]
["MMV007571",null,null,"Cc1ccc(CSCc2oc(cc2)C(=O)NC3CC3)cc1",null,1.738,3.514,3.514,301.4,1,3,42.24,0.3043,7,null,"ABS"]
["MMV009060",null,null,"CCN(CC)c1ccc(NC(=O)c2cccs2)cc1",null,2.507,2.359,3.527,274.4,1,3,32.34,0.3,6,null,"ABS"]
["GD34",null,null,"CCN(CC)Cc1cc(cc(c1O)Nc1nc2ccccc2n1Cc1ccc(cc1)C(F)(F)F)Cl",null,1.196,4.268,5.824,503,2,5,53.32,0.2368,9,null,"ABS"]
["TCMDC-133343",null,null,"COc1cc(ccc1O)c2cc(cnc2N)c3ccc(cc3)S(=O)(=O)C",null,1.273,1.702,1.706,370.4,2,6,102.5,0.1429,4,null,"ABS"]
["MMV020439",null,null,"CCn1c(CN2CCN(Cc3ccccc3)CC2)nc4cc(NC(=O)c5cccs5)ccc14",null,2.506,2.943,3.795,459.6,1,6,53.4,0.2162,8,null,"ABS"]
["SB939",null,null,"CCN(CC)CCN1C2=C(N=C1CCCC)C=C(/C=C/C(NO)=O)C=C2",null,3.028,0.6107,2.867,358.5,2,6,70.39,0.4074,11,null,"ABS"]
["MMV019110",null,null,"Cc1cccc(Nc2nc(N)c3ccccc3n2)c1",null,"2",1.968,2.957,250.3,2,4,63.83,0.09524,2,null,"ABS"]
["NCGC00016250",null,null,"CN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc2ccccc2[N+](C)(C)C",null,2.881,2.173,5.509,556.8,0,8,59.08,0.4634,19,null,"ABS"]
["NCGC00181319",null,null,"C[C@@H](O)[C@H](O)C(=O)[C@@H](OC)C6Cc7cc8cc(O[C@H]2C[C@@H](O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1)[C@@H](O)[C@@H](C)O2)c(C)c(O)c8c(O)c7C(=O)[C@H]6O[C@H]5C[C@@H](O[C@H]4C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O5",null,1.114,1.018,1.018,1085,11,24,358.2,0.1807,15,null,"ABS"]
["MMV666103",null,null,"CCN1C(=Nc2ccccc2C1=O)SCC(=O)Nc3cc(ccc3Cl)C(F)(F)F",null,-0.1255,4.552,4.552,441.9,1,5,63.99,0.2258,7,null,"ABS"]
["MMV006937",null,null,"Cc1ccc(cc1)c2cc3nc4CCCCc4c(O)n3n2",null,2.21,3.771,3.771,279.3,1,4,50.42,0.04167,1,null,"ABS"]
["NCGC00100599",null,null,"CC(C)c1ccccc1OC=1C(=O)c2ccc(O)c(CN3CCN(CC)CC3)c2OC=1C(F)(F)F",null,1.803,3.63,4.702,490.5,1,6,66.15,0.1842,7,null,"ABS"]
["MMV638723",null,null,"N1(C=CC(N)=NC1=O)C2O[C@@H]([C@@H](O)[C@H]2O)CO",null,4.526,-2.033,-2.29,243.2,4,8,130.8,0.1111,2,null,"ABS"]
["PP41",null,null,"NC(=O)c1ccc(cc1)c1cc2c(cc1)ncc1c2N(C(=O)N1C)c1cc(ccc1)C(F)(F)F",null,-0.1226,4.078,4.078,462.4,1,6,82.91,0.1053,4,null,"ABS"]
["MMV006278",null,null,"CCC1=C(C)C(=N)c2ccccc2N1C",null,2.8,3.604,3.604,200.3,1,2,28.78,0.0625,1,null,"ABS"]
["MMV073843",null,null,"CN(C)c1ccc(cc1)N=Cc2ccc(cc2)N3CCOCC3",null,2.721,2.445,3.588,309.4,0,4,28.07,0.16,4,null,"ABS"]
["MMV019241",null,null,"Brc1cccc(c1)C(=O)Nc2ccc(cc2)c3nc4cc5ccccc5cc4[nH]3",null,0.04397,5.504,5.504,442.3,2,4,57.78,0.1212,4,null,"ABS"]
["MMV007430",null,null,"Brc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)NCc3occc3",null,1.741,2.558,2.558,427.3,1,6,79.62,0.2222,6,null,"ABS"]
["MMV020548",null,null,"CCN1CCN(Cc2ccc(NC(=O)c3cc4ccc5cccnc5c4[nH]3)cc2)CC1",null,2.736,2.747,3.188,413.5,2,6,64.26,0.1714,6,null,"ABS"]
["MMV665883",null,null,"O=C(Nc1cccc(c1)C(=O)Nc2cccc(c2)c3nc4ccccc4[nH]3)c5occc5",null,0.912,3.77,3.77,422.4,3,7,100,0.1944,7,null,"ABS"]
["PM8",null,null,"CC1Cc2c(C(C)N1)c(OC)cc(O)c2c1cc(c(O)c2c1cc(C)cc2OC)c1cc(c2c(O)cc3CC(C)NC(C)c3c2OC)c2cc(C)cc(OC)c2c1O",null,0.3459,4.051,5.518,784.9,6,10,141.9,0.1077,7,null,"ABS"]
["MMV009085",null,null,"OCCCCN1C(=O)c2ccc3C(=O)N(CCCCO)C(=O)c4ccc(C1=O)c2c34",null,1.517,1.512,1.512,410.4,2,8,115.2,0.2424,8,null,"ABS"]
["TCMDC-137354",null,null,"c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)Cc5ccc(cc5)Nc6c7ccccc7nc8c6cccc8",null,-2.702,7.172,7.172,552.7,2,4,49.84,0.12,6,null,"ABS"]
["SJ000032714",null,null,"CCCCOc1ccc(cc1)NC1=C(C(=O)c2ccccc2C1=O)N1CCCCC1",null,-0.3229,4.856,4.856,404.5,1,5,58.64,0.2121,7,null,"ABS"]
["MMV019871",null,null,"Fc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1",null,2.865,1.568,2.624,329.4,2,6,66.07,0.1852,5,null,"ABS"]
["MMV007020",null,null,"CCOc1ccc2nc(C)cc(Nc3ccc(cc3)N(C)C)c2c1",null,1.61,3.106,4.201,321.4,1,4,37.39,0.1923,5,null,"ABS"]
["SJ000032721",null,null,"CCCCCOc1ccc(cc1)NC1=C(C(=O)c2ccccc2C1=O)N1CCCCC1",null,-0.4837,5.151,5.151,418.5,1,5,58.64,0.2353,8,null,"ABS"]
["coumarin-SAHA",null,null,"O=C(CCCCCCC(NO)=O)NC1=CC2=C(C(C)=CC(O2)=O)C=C1",null,2.327,1.228,2.595,346.4,3,7,108.6,0.3846,10,null,"ABS"]
["Fedratinib (SAR302503, TG101348)",null,null,"CC(C)(C)NS(C1=CC=CC(NC2=NC(NC3=CC=C(OCCN4CCCC4)C=C3)=NC=C2C)=C1)(=O)=O",null,1.525,2.833,4.447,524.7,3,9,108.5,0.275,11,null,"ABS"]
["TCMDC-137476",null,null,"CN1CCN(CC1)CCNc2c3ccc(cc3nc4c2cc(cc4)OC)Cl",null,2.799,2.926,3.111,384.9,1,5,40.63,0.1667,5,null,"ABS"]
["MMV665881",null,null,"COc1ccc(CNC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(CCc5ccccc5)C2=N)cc1",null,0.1345,3.853,3.853,479.5,2,8,101.5,0.2,8,null,"ABS"]
["DC10",null,null,"CS(=O)(=O)c1cccc(c1)c1cnc2ccc(nn12)c1ccc(cc1)S(C)=O",null,0.8856,2.762,2.762,411.5,0,6,81.4,0.129,4,null,"ABS"]
["DDD01063654",null,null,"CC1=CC=C(CN(C2CC2)C2=CC(C)=NC3=NC(=NN23)C(F)(F)F)C=C1",null,1.911,2.183,4.579,361.4,0,5,46.32,0.1724,5,null,"ABS"]
["TCMDC-132017",null,null,"COc1ccc(CCNc2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)cc1OC",null,0.8418,2.575,4.315,474.6,2,8,86.76,0.2895,11,null,"ABS"]
["MMV669289",null,null,"CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cncc(c4)S(=O)(=O)C",null,1.341,1.654,1.654,428.5,0,8,111.4,0.125,4,null,"ABS"]
["TCMDC-134719",null,null,"COCCn1c(nn(c1=S)c2ccc(cc2C#N)N(=O)=O)c3cccc(c3)Cl",null,-0.0217,3.593,3.593,415.9,0,8,101.6,0.2333,7,null,"ABS"]
["SJ000244627",null,null,"O=C(OCC)c1ccc(cc1)NC=1C(=O)c2ccccc2C(=O)C=1n1nnc2ccccc21",null,-0.4704,4.028,4.028,438.4,1,8,103.2,0.1622,6,null,"ABS"]
["TCMDC-141583",null,null,"CCN(CC)CCCNc1ncc2c(nn(c2n1)C)c3ccc(cc3)NC(=O)Nc4cc(ccc4F)C(F)(F)F",null,0.1934,3.367,4.741,558.6,3,9,100,0.3023,13,null,"ABS"]
["NCGC00091387",null,null,"CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N",null,0.125,1.15,4.605,314.4,2,3,55.92,0.07407,2,null,"ABS"]
["MMV1580853",null,null,"O=C(Nc1cccc(c1)C2=NCCN2)c3ccc(cc3)c4ccc(cc4)C(=O)Nc5cccc(c5)C6=NCCN6",null,1.185,2.279,3.302,528.6,4,8,107,0.2,9,null,"ABS"]
["MMV007764",null,null,"CCCCC1=C(CCC)C(=N)c2ccccc2N1C",null,2.115,5.641,5.641,256.4,1,2,28.78,0.25,5,null,"ABS"]
["DC9",null,null,"CS(=O)c1ccc(cc1)c1cnc2ccc(nn12)c1ccc(cc1)S(C)=O",null,1.04,2.724,2.724,395.5,0,5,64.33,0.1333,4,null,"ABS"]
["MMV1578570",null,null,"CCC(C)NCC(O)Cn1c2ccc(Cl)cc2c3cc(Cl)ccc13",null,1.062,2.763,5.108,365.3,2,3,37.19,0.2308,6,null,"ABS"]
["MMV007228",null,null,"Cc1cccc(c1)N2C(=O)C3C(C2=O)C4(C(=O)C3(C(=C4c5ccc6OCOc6c5)c7ccc8OCOc8c7)c9ccccc9)c%10ccccc%10",null,-2.838,4.132,4.132,659.7,0,8,91.37,0.08475,5,null,"ABS"]
["MMV008138",null,null,"c12c(CC(C(O)=O)NC1c3ccc(Cl)cc3Cl)c4c(cccc4)[nH]2",null,2.147,0.889,0.601,361.2,3,4,65.12,0.07407,2,null,"ABS"]
["SJ000044720",null,null,"Fc1cccc(c1)NC1=C(C(=O)c2ccccc2C1=O)N1CCCCC1",null,-0.008884,3.989,3.989,350.4,1,4,49.41,0.1034,3,null,"ABS"]
["Puromycin",null,null,"COC1=CC=C(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)N2C=NC3=C2N=CN=C3N(C)C)C=C1",null,3.225,0.6439,-0.1577,471.5,4,12,160.9,0.2432,9,null,"ABS"]
["TCMDC-138177",null,null,"CC(=O)c1ccc(cc1)c2ccc(cc2)C(=O)NCc3cccc(c3)CNc4nc5cc(c(cc5c(n4)N)OC)OC",null,-0.475,3.359,4.072,561.6,3,9,128.5,0.2391,11,null,"ABS"]
["MMV006764",null,null,"CCOc1c(Br)cc(cc1OC)C2C(=CN(C)C=C2C(=O)OC)C(=O)OC",null,2.29,3.255,3.255,440.3,0,7,74.3,0.2857,8,null,"ABS"]
["MMV667494",null,null,"FC1(F)CCN(CCCCNc2cc(c3cc(ccc3n2)Cl)C(=O)NCCN2CCCC2)CC1",null,2.683,2.723,3.511,494,2,6,60.5,0.2973,11,null,"ABS"]
["TCMDC-139204",null,null,"CCCCCCCN1CC[C@@H](CCNc2ccnc3ccc(OC)cc23)[C@H](C1)C=C",null,2.264,3.184,5.611,409.6,1,4,37.39,0.375,12,null,"ABS"]
["GD35",null,null,"CCNCc1cc(cc(c1O)Nc1nc2ccccc2n1Cc1ccc(cc1)C(F)(F)F)Cl",null,0.9379,3.533,5.212,474.9,3,5,62.11,0.2222,8,null,"ABS"]
["MMV007363",null,null,"Clc1ccc2c(ccnc2c1)N3CCCC3",null,2.548,2.207,2.841,232.7,0,2,16.13,0.05556,1,null,"ABS"]
["MMV007839",null,null,"C1(O)(CC(=O)c(ccc(OC)c2)c2O1)C(F)(F)C(F)(F)F",null,1.695,2.55,2.55,312.2,1,4,55.76,0.1364,3,null,"ABS"]
["MMV666062",null,null,"Cc1ccc(cc1)N2C(=O)C3C(C2=O)C4(C(=O)C3(C(=C4c5ccccc5)c6ccccc6)c7ccccc7)c8ccccc8",null,-2.915,4.929,4.929,571.7,0,4,54.45,0.09804,5,null,"ABS"]
["MMV665879",null,null,"CC(C)(C)C(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)c3nc4ccccc4[nH]3",null,1.279,3.851,3.851,412.5,3,6,86.88,0.2059,7,null,"ABS"]
["MMV020549",null,null,"CC1CCN(Cc2ccc(NC(=O)c3cc4ccc5cccnc5c4[nH]3)cc2)CC1",null,1.859,3.197,4.118,398.5,2,5,61.02,0.1471,5,null,"ABS"]
["Abexinostat (PCI-24781)",null,null,"O=C(NO)C1=CC=C(OCCNC(C2=C(CN(C)C)C3=C(C=CC=C3)O2)=O)C=C1",null,2.822,1.108,1.867,397.4,3,8,104,0.3226,10,null,"ABS"]
["MMV001038",null,null,"n1c(NCCO)c2c(cccc2)nc1Nc(ccc(C)c3C)c3",null,1.997,1.756,3.588,308.4,3,5,70.07,0.2,5,null,"ABS"]
["MMV666688",null,null,"Cc1cc(C=C2SC(=Nc3ccccc3)N(C4CCCC4)C2=O)c(C)n1c5ccc(Cl)cc5",null,-1.773,3.187,6.542,476,0,4,37.6,0.1081,4,null,"ABS"]
["TCMDC-125114",null,null,"Cc1c(c2ccccc2[nH]1)C(=O)C(C)Sc3[nH]c(nn3)c4ccccc4Br",null,0.5552,4.781,4.781,441.3,2,5,74.43,0.1667,5,null,"ABS"]
["FH1r",null,null,"ONC(=O)CCCCCONC(=O)c1ccc(CCCC)cc1",null,2.751,1.373,2.305,322.4,3,6,87.66,0.5652,13,null,"ABS"]
["AV12",null,null,"OC1=CC=CC=C1C2=CC=C(CNCC3CCNCC3)O2",null,3.889,0.3291,2.324,286.4,3,4,57.43,0.2174,5,null,"ABS"]
["GM10",null,null,"N#CC1=C(C(F)(F)F)C=C(NC2=CC=C(OC(F)(F)F)C=C2)N3C1=NC4=CC=CC=C43",null,0.4015,5.342,5.342,436.3,1,5,62.35,0.1765,6,null,"ABS"]
["MMV023233",null,null,"Nc1nccc2ccc(cc12)c3ccc4nccn4c3",null,1.518,1.816,2.779,260.3,1,4,56.21,0.04348,1,null,"ABS"]
["UNC0379",null,null,"COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCC3)NCCCCCN4CCCC4)OC",null,2.934,2.12,4.207,413.6,1,7,62.75,0.303,10,null,"ABS"]
["TCMDC-134230",null,null,"CN(C)S(=O)(=O)c1cc(cnc1N)c2ccc3c(c2)c(ccn3)c4cccc(c4)S(=O)(=O)N",null,0.969,2.276,1.547,483.6,2,9,149.3,0.1389,5,null,"ABS"]
["NCGC00016526",null,null,"COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)OCO5",null,1.559,2.13,3.631,336.4,0,5,40.8,0.06897,2,null,"ABS"]
["NCGC00094031",null,null,"NC1=CC=C(C=C1)C2=NC3=CC=C(C=C3[NH]2)C4=NC5=CC(=CC=C5[NH]4)N",null,1.437,2.61,2.62,340.4,4,6,109.4,0.06667,2,null,"ABS"]
["MMV006861",null,null,"C1CN(CCO1)c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2",null,0.3761,4.081,4.184,355.4,1,4,37.39,0.09677,3,null,"ABS"]
["MMV075490",null,null,"CCOc1ccc(cc1)C2N(C)c3ccccc3N2C",null,1.517,3.212,3.752,268.4,0,3,15.71,0.1364,3,null,"ABS"]
["TCMDC-133435",null,null,"CN1CCN(CC1)c2c3cc(ccc3sn2)c4ccc(cc4)NC(=O)Nc5cc(ccc5F)C(F)(F)F",null,0.2438,4.322,5.301,529.6,2,6,60.5,0.1707,7,null,"ABS"]
["UNC0638",null,null,"CC(C)N(CC5)CCC5NC1=C2C(C=C(OCCCN4CCCC4)C(OC)=C2)=NC(C3CCCCC3)=N1",null,2.637,2.828,5.63,509.7,1,7,62.75,0.2439,10,null,"ABS"]
["MMV008416",null,null,"CCCC1=C(CC)C(=N)c2ccccc2N1C",null,2.107,4.797,4.797,228.3,1,2,28.78,0.1667,3,null,"ABS"]
["MMV674594",null,null,"Nc1ncc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)O",null,0.8789,1.756,4.131,359.3,2,5,89.1,0.1429,4,null,"ABS"]
["MMV666102",null,null,"CN(C)c1ccc(cc1)c2nc3cc(N)ccc3[nH]2",null,2.457,1.7,2.416,252.3,2,4,57.94,0.09524,2,null,"ABS"]
["MMV000563",null,null,"COc1ccc(cc1)C2Sc3ccccc3N=C4C2=C(O)c5ccccc45",null,-0.6398,5.057,5.057,371.5,1,3,41.82,0.06452,2,null,"ABS"]
["MMV008294",null,null,"CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc3ccc(OC)c(OC)c3",null,0.6838,4.556,4.556,380.4,1,6,69.68,0.2333,7,null,"ABS"]
["MMV008212",null,null,"COc1ccc2nc(C)cc(Nc3cccc(O)c3)c2c1",null,1.777,3.359,3.359,280.3,2,4,54.38,0.1304,3,null,"ABS"]
["MMV675704",null,null,"CS(=O)(=O)c1cccc(NC(=O)c2cnn3ccc(cc23)c4cccc(c4)S(=O)(=O)C5CC5)c1",null,0.8886,2.823,2.823,495.6,1,8,114.7,0.1842,7,null,"ABS"]
["UNC0631",null,null,"COC1=CC2=C(NC3CCN(CC4CCCCC4)CC3)N=C(N5CCN(C(C)C)CCC5)N=C2C=C1OCCCN6CCCCC6",null,2.45,3.303,5.754,635.9,1,9,69.23,0.2353,12,null,"ABS"]
["MMV396678",null,null,"c1(cc(c2ccccc2)n3)n3ccnc1SCC(=O)Nc(c(Cl)ccc4C(F)(F)F)c4",null,-0.1014,5.327,5.327,462.9,1,5,59.29,0.2059,7,null,"ABS"]
["MMV665924",null,null,"COc1ccc(cc1)C(=O)C2CC2c3ccc(Cl)cc3",null,1.003,4.324,4.324,286.8,0,2,26.3,0.1818,4,null,"ABS"]
["MMV666600",null,null,"CCOC(=O)c1c(C)n(c2ccc(Cl)cc2)c3ccc(OC(=O)C=Cc4ccccc4)cc13",null,-1.478,6.541,6.541,459.9,0,5,57.53,0.2222,8,null,"ABS"]
["HC Toxin",null,null,"[H][C@@]12C(N([H])[C@@H](C)C(N([H])[C@H](C)C(N([H])[C@](CCCCCC([C@@H]3CO3)=O)([H])C(N1CCC2)=O)=O)=O)=O",null,3.387,0.7373,0.7373,436.5,3,10,137.2,0.2121,7,null,"ABS"]
["MMV666079",null,null,"Cc1ccc2cc3c(N)c4c(C)ccc(C)c4nc3nc2c1",null,0.2376,2.861,3.798,287.4,1,3,51.8,0,0,null,"ABS"]
["MMV665078",null,null,"CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)C(F)(F)F",null,0.577,4.564,4.564,417.4,0,5,64.33,0.125,4,null,"ABS"]
["MMV976104",null,null,"CC(C)(CO)C(O)C(=O)NCC(C)NC(=O)CCCCC(C)C",null,3.545,1.312,1.312,330.5,4,6,98.66,0.5909,13,null,"ABS"]
["NCGC00094813",null,null,"C[n+]1c2cc(ccc2cc3c1cc(cc3)N)N",null,1.675,0.5766,2.756,224.3,2,3,55.92,0,0,null,"ABS"]
["Apicidin",null,null,"O=C1C([C@@H](C)CC)NC([C@H](CC2=CN(OC)C3=C2C=CC=C3)NC([C@H](CCCCCC(CC)=O)NC([C@@]4([H])CCCCN41)=O)=O)=O",null,2.104,3.276,3.276,623.8,3,11,138.8,0.25,12,null,"ABS"]
["GD41",null,null,"CCNCc1cc(cc(c1O)Nc1nc2cc(c(cc2n1Cc1ccc(cc1)C(F)(F)F)F)F)Cl",null,0.01797,3.314,5.182,510.9,3,5,62.11,0.2105,8,null,"ABS"]
["MMV672653",null,null,"CS(=O)(=O)c1cccc(c1)c2ccc3ncc(c4ccc(cc4)C(=O)O)n3n2",null,0.5719,0.2688,2.662,393.4,1,7,101.6,0.129,4,null,"ABS"]
["MMV007275",null,null,"Cc1ccc(F)cc1NC(=O)c2cc(Cl)ccc2Nc3ccccc3",null,0.0489,5.59,5.59,354.8,2,3,41.13,0.1852,5,null,"ABS"]
["MMV665940",null,null,"CCOc1ccc(C=CC2=NC(=O)c3ccccc3O2)cc1",null,1.613,3.224,3.224,293.3,0,4,52.33,0.1667,4,null,"ABS"]
["MMV020885",null,null,"COc1ccc(Br)cc1C2Nc3ccc4ccccc4c3C5=C2C(=O)CC(C5)c6ccccc6",null,-0.9516,4.803,6.692,510.4,1,3,38.33,0.07692,3,null,"ABS"]
["NCGC00017057",null,null,"CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl",null,1.269,3.071,5.662,400,1,4,37.39,0.3,9,null,"ABS"]
["MMV665979",null,null,"FC(F)(F)c1cccc(CNC2CCN(CCc3ccccc3)CC2)c1",null,2.034,2.429,4.722,362.4,1,2,15.27,0.25,7,null,"ABS"]
["MMV011099",null,null,"n1(ncn2)c2nc(C)cc1Nc(ccc(cccc3)c34)c4",null,1.573,2.949,2.949,275.3,1,5,55.11,0.08333,2,null,"ABS"]
["DDD01034957",null,null,"COc1cccc(c1)n2ccc3c(c2=O)cnc(n3)N4CCCC4",null,1.981,2.463,2.293,322.4,0,6,60.25,0.1111,3,null,"ABS"]
["MMV019258",null,null,"COc1ccc(c(OC)c1)n2ccnc2SCC(=O)Nc3cc(C)ccc3C",null,1.429,3.69,3.69,397.5,1,6,65.38,0.2667,8,null,"ABS"]
["GD37",null,null,"CCN(CC)Cc1cc(cc(c1O)Nc1nc2ccccc2n1Cc1ccc(cc1)C(F)(F)F)F",null,1.065,3.729,5.463,486.5,2,5,53.32,0.2368,9,null,"ABS"]
["MMV665796",null,null,"CCOc1cc(Br)c(cc1OCC)C(C)NC(=O)c2cccc(OC)c2",null,1.03,4.312,4.312,422.3,1,5,56.79,0.3333,9,null,"ABS"]
["TCMDC-139222",null,null,"CCN(CC)Cc1cc(ccc1O)Nc2c3ccc(cc3nc4c2c(ccc4)OC)Cl",null,0.5496,3.842,5.247,435.9,2,5,57.62,0.2059,7,null,"ABS"]
["MMV665876",null,null,"CCC(c1ccccc1)c2nn3c(nnc3s2)c4cccs4",null,1.478,4.26,4.26,326.4,0,4,43.08,0.16,4,null,"ABS"]
["DDD01065539",null,null,"Cc1cc(C)c(CNCC(O)c2ccc(F)c(F)c2)c(C)c1",null,1.472,1.796,3.667,305.4,2,2,32.26,0.2174,5,null,"ABS"]
["TCMDC-137813",null,null,"c1ccc(cc1)c2ccc(cc2)Cn3ccc4c3ccc5c4c(nc(n5)N)N",null,-0.03932,2.967,3.97,365.4,2,5,82.75,0.09375,3,null,"ABS"]
["MMV668436",null,null,"CN(C)CCCNc1nc(nc2cc(sc12)c3ccc(cc3)C(F)(F)F)N4CCNCC4",null,2.369,2.41,4.211,464.6,2,6,56.32,0.2286,8,null,"ABS"]
["MMV006169",null,null,"C(Nc1nc(Nc2ccccc2)nc3ccccc13)c4ccccc4",null,1.079,3.187,4.62,326.4,2,4,49.84,0.1786,5,null,"ABS"]
["BRD7929",null,null,"COc1ccc(cc1)NC(=O)N1CC2C(c3ccc(C#Cc4ccccc4)cc3)C(CN(C)C)N2CCCC1",null,1.947,3.386,5.153,522.7,1,6,48.05,0.2093,9,null,"ABS"]
["MMV666601",null,null,"CCOC(=O)C1=C(N=C2SC(=Cc3cc(C)n(c3C)c4ccc(F)cc4)C(=O)N2C1c5cccc(OC)c5OC)c6ccccc6",null,-2.263,6.401,6.401,637.7,0,8,84.05,0.1765,9,null,"ABS"]
["ELQ-300",null,null,"COc1cc2[nH]c(C)c(c(=O)c2cc1Cl)c1ccc(cc1)Oc1ccc(cc1)OC(F)(F)F",null,-0.9784,5.905,5.905,475.8,1,5,60.55,0.1667,6,null,"ABS"]
["MMV006825",null,null,"n1c(Nc(cc2)ccc2OC)cc(C)nc1NCc3ccccc3",null,1.385,2.151,3.98,320.4,2,5,59.07,0.2308,6,null,"ABS"]
["MMV675081",null,null,"Nc1ncc(nc1c2ccc(nc2)C(F)(F)F)c3ccc(cc3)C(=O)O",null,0.955,1.243,3.137,360.3,2,6,102,0.1429,4,null,"ABS"]
["MMV666607",null,null,"c1ccc2c(c1)[nH]c(n2)NN=Cc3ccc(cc3)N(=O)=O",null,1.608,2.768,2.768,281.3,2,7,98.89,0.1739,4,null,"ABS"]
["TCMDC-136869",null,null,"CCNCc1cccc(c1)c2ccc3ccnc(c3c2)N",null,2.212,1.855,2.952,277.4,2,3,50.94,0.1739,4,null,"ABS"]
["MMV019066",null,null,"COc1ccccc1CNC(=O)CCN2C(=O)Nc3ccsc3C2=O",null,2.238,1.377,1.377,359.4,2,7,93.19,0.2593,7,null,"ABS"]
["Buparvaquone",null,null,"CC(C)(C)C1CCC(CC1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O",null,-0.171,2.049,4.987,326.4,1,3,54.37,0.1154,3,null,"ABS"]
["MMV665923",null,null,"FC(F)(F)c1cccc(c1)N2N=Nc3ccccc3C2=N",null,1.494,3.648,3.648,290.2,1,4,54.56,0.08696,2,null,"ABS"]
["MMV020243",null,null,"n1c(N(C)C)cc(C)nc1Nc(cc2)ccc2NC(=O)Nc3ccccc3",null,1.181,2.303,3.496,362.4,3,7,82.18,0.2414,7,null,"ABS"]
["SA33",null,null,"CCCCCCCCn1c([n+](c2c1C(=O)c3ccccc3C2=O)CC(C)C)C",null,-0.1278,1.882,6.303,381.5,0,4,42.95,0.3,9,null,"ABS"]
["B-II.4",null,null,"CCN(CC1=CC=C(Cl)C=C1O)CCNC2=NC3=CC=CC=C3N2",null,2.976,1.73,3.517,344.8,3,5,64.18,0.2692,7,null,"ABS"]
["MMV006250",null,null,"CCOC(=O)c1cnc2c(C)cccc2c1Nc3ccc(cc3)C(=O)C",null,0.2389,4.001,4.001,348.4,1,5,68.29,0.2143,6,null,"ABS"]
["MMV006457",null,null,"CCOC(=O)c1ccc2nc(cc(O)c2c1)c3ccccc3",null,1.22,3.544,3.544,293.3,1,4,59.42,0.1667,4,null,"ABS"]
["MMV011256",null,null,"n1(n2)c(nc(C)cc1Nc(cc3)ccc3Cl)nc2C(F)(F)F",null,2.704,3.673,3.673,327.7,1,5,55.11,0.125,3,null,"ABS"]
["MMV667613",null,null,"CNc1nc(NC(C)(C)C)c2sc(cc2n1)c3ccc(cc3)C(F)(F)F",null,0.6072,3.262,4.968,380.4,2,4,49.84,0.1786,5,null,"ABS"]
["MMV011944",null,null,"n1c(NCCO)c2c(cccc2)nc1Nc3cccc(OC)c3",null,2.524,1.476,2.74,310.4,3,6,79.3,0.24,6,null,"ABS"]
["MMV006522",null,null,"CCOc1ccc2nc(C)cc(Nc3ccc(Br)cc3)c2c1",null,0.4275,5.077,5.077,357.2,1,3,34.15,0.1667,4,null,"ABS"]
["CLM13",null,null,"NC1=NC=C(C2=CC=C(C(O)=O)C=C2)N=C1C3=CN=C(C(F)(F)F)C=C3",null,0.955,1.243,3.137,360.3,2,6,102,0.1429,4,null,"ABS"]
["SJ000021272",null,null,"Ic1ccc(cc1)NC1=C(C(=O)c2ccccc2C1=O)N1CCCCC1",null,-0.4856,4.555,4.555,458.3,1,4,49.41,0.1034,3,null,"ABS"]
["AR-42",null,null,"ClC1=CC(NC(C2=C(C)NC(CCCC3=O)=C3C2C4=CC=CO4)=O)=C(Cl)C=C1",null,-0.004441,4.664,4.664,417.3,2,5,71.34,0.129,4,null,"ABS"]
["MK18",null,null,"FC(C=C1)=CC=C1CN2C3=CC=CC=C3N=C2NC4CCN(CCC5=CC(OC)=CC=C5)CC4",null,1.125,3.671,5.7,458.6,1,5,42.32,0.2105,8,null,"ABS"]
["MMV007686",null,null,"CCCCCCOC(=O)C1=C(C)NC(=O)NC1c2ccccc2F",null,0.1264,4.412,4.412,334.4,2,5,67.43,0.32,8,null,"ABS"]
["DC1",null,null,"O=C(O)c1ccc(cc1)c1cnc2ccc(nn12)c1cccc(c1)S(C)=O",null,0.8484,0.4683,2.969,377.4,1,6,84.56,0.1333,4,null,"ABS"]
["SJ000294518",null,null,"O=C1c2ccccc2C(=O)C(=C1NC1CCCCC1)N1CCCC1",null,1.267,3.736,3.736,324.4,1,4,49.41,0.1111,3,null,"ABS"]
["UNC0642",null,null,"CC(C)N(CC4)CCC4NC1=C2C(C=C(OCCCN3CCCC3)C(OC)=C2)=NC(N5CCC(F)(F)CC5)=N1",null,2.348,2.965,4.769,546.7,1,8,65.99,0.2326,10,null,"ABS"]
["MMV019017",null,null,"n(CC(CNCCOC)O)(c1c2cc(Cl)cc1)c3c2cc(Cl)cc3",null,1.681,2.206,3.788,367.3,2,4,46.42,0.2692,7,null,"ABS"]
["MMV396680",null,null,"c1(cc(c2ccc(C)cc2)n3)n3ccnc1SCC(=O)Nc(c(Cl)ccc4C(F)(F)F)c4",null,-0.3627,5.695,5.695,476.9,1,5,59.29,0.2,7,null,"ABS"]
["MMV000008",null,null,"CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12",null,2.434,0.93,4.63,319.9,1,3,28.16,0.3478,8,null,"ABS"]
["Dacinostat, LAQ824",null,null,"O=C(NO)/C=C/C1=CC=C(CN(CCC2=CNC3=C2C=CC=C3)CCO)C=C1",null,2.889,0.7206,2.412,379.5,4,6,88.59,0.3333,10,null,"ABS"]
["FH1i",null,null,"CC(C)(C)c1ccc(cc1)C(=O)NOCCCCCC(=O)NO",null,2.331,1.13,2.361,322.4,3,6,87.66,0.4783,11,null,"ABS"]
["MMV396679",null,null,"c1(cc(c2ccc(OC)cc2)n3)n3ccnc1SCC(=O)Nc(c(Cl)ccc4C(F)(F)F)c4",null,-0.07876,5.165,5.165,492.9,1,6,68.52,0.2222,8,null,"ABS"]
["MMV006513",null,null,"C(Cc1c[nH]c2ccccc12)Nc3c4ccccc4nc5ccccc35",null,0.4219,3.344,5.119,337.4,2,3,40.71,0.1333,4,null,"ABS"]
["MMV011259",null,null,"n1(n2)c(nc(C)cc1Nc(cc(C)cc3C)c3)nc2C(F)(F)F",null,2.299,3.973,3.973,321.3,1,5,55.11,0.12,3,null,"ABS"]
["Trichostatin A",null,null,"CN(C)c1ccc(cc1)C(=O)C(C)/C=C(\\C)/C=C/C(=O)NO",null,3.345,0.6649,1.896,302.4,2,5,69.64,0.3182,7,null,"ABS"]
["NCGC00024995",null,null,"CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)C4=CC=CC=C4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6=CC=CC=C6)C7=CC=CC=C7)\\C(=C1/C5(C)C)C",null,-0.6812,3.205,3.205,853.9,4,15,221.3,0.2206,15,null,"ABS"]
["SJ000561981",null,null,"CCOc1ccc(cc1)[n+]2c(n(c3c2C(=O)c4ccccc4C3=O)C)C",null,-0.2675,0.9052,4.414,347.4,0,5,52.18,0.1034,3,null,"ABS"]
["NCGC00025060",null,null,"O=C(O)[C@H](CCC(=O)O)NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(N)nc3N",null,1.222,-2.395,0.3549,454.4,5,13,210.5,0.2857,10,null,"ABS"]
["NCGC00161622",null,null,"CC(C)[C@H]6NC(=O)[C@@H](NC(=O)c1ccc(C)c2OC3=C(C)C(=O)C(N)=C(C3=Nc12)C(=O)N[C@@H]5C(=O)N[C@@H](C(=O)N4CCC[C@H]4C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]7CCCN7C6=O",null,2.459,3.534,2.407,1255,5,28,360,0.1042,10,null,"ABS"]
["MMV008149",null,null,"Cc1c(C)n(Cc2ccc(F)cc2)c3ccc(cc13)C(=O)NCc4occc4",null,0.1031,4.877,4.877,376.4,1,4,47.17,0.1935,6,null,"ABS"]
["SJ000294509",null,null,"O=C(OCC)c1ccc(cc1)NC1=C(C(=O)c2ccccc2C1=O)N1CCCC1",null,0.4897,3.713,3.713,390.4,1,6,75.71,0.1875,6,null,"ABS"]
["YA2",null,null,"C[n+]1c2ccc(cc2cc3c1c4cc(ccc4[n-]3)Br)Br",null,0.3355,2.104,5.795,390.1,0,2,3.88,0,0,null,"ABS"]
["MMV665805",null,null,"CCOc1ccc(cc1OCC)c2nonc2NC(=O)c3cccc(C)c3",null,1.381,3.596,3.596,367.4,1,7,86.48,0.2759,8,null,"ABS"]
["MMV665916",null,null,"COc1ccccc1CNC(=O)CCN2C(=O)Nc3ccccc3C2=O",null,2.205,1.429,1.429,353.4,2,7,93.19,0.25,7,null,"ABS"]
["MMV006319",null,null,"Cc1cc(Nc2cccc(F)c2)nc(NCc3ccccc3)n1",null,1.108,2.455,3.801,308.4,2,4,49.84,0.2,5,null,"ABS"]
["BIX01294 (hydrochloride hydrate)",null,null,"CN1CCCN(CC1)c2nc3cc(c(cc3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC",null,2.573,2.8,3.92,490.6,1,8,65.99,0.175,7,null,"ABS"]
["PBI.109",null,null,"Fc1cc2nc3c(c(cc(n3c2cc1F)NC1(CC1)c1ccccc1)C(F)(F)F)C#N",null,-0.6364,2.993,5.217,428.4,1,4,53.12,0.1429,5,null,"ABS"]
["MMV000001",null,null,"CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O",null,1.557,2.599,4.248,355.9,2,4,48.39,0.2222,6,null,"ABS"]
["SC81458",null,null,"NS(=O)(=O)c1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)NC(=O)Nc1cccc(c1)C(=N)N1CCN(CCCC)CC1",null,2.168,2.255,2.416,627.8,5,12,177.8,0.3043,14,null,"ABS"]
["MMV000017",null,null,"CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)c4CCCCc4c1O",null,0.6349,3.01,5.073,410,3,4,57.18,0.1563,5,null,"ABS"]
["SJ000541602",null,null,"CCOc1ccc(cc1)N(C1=C(NC)C(=O)c2ccccc2C1=O)C(C)=O",null,1.393,2.725,2.725,364.4,1,6,75.71,0.2069,6,null,"ABS"]
["NCGC00017063",null,null,"CCN(CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl",null,1.557,2.599,4.248,355.9,2,4,48.39,0.2222,6,null,"ABS"]
["10-Sulfamide",null,null,"NS(=O)(=O)NC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3",null,2.348,1.451,1.451,362.4,2,8,109.1,0.07407,2,null,"ABS"]
["Sulfamide",null,null,"CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)NS(=O)(=O)N)C",null,2.348,1.451,1.451,362.4,2,8,109.1,0.07407,2,null,"ABS"]
["SJ000244625",null,null,"Brc1ccc(cc1)NC=1C(=O)c2ccccc2C(=O)C=1n1nnc2ccccc21",null,-0.5795,4.489,4.489,445.3,1,6,76.88,0.09091,3,null,"ABS"]
["MMV665783",null,null,"CCN(CC)CCCNc1ccnc2cc3ccccc3cc12",null,1.908,2.202,4.354,307.4,1,3,28.16,0.28,7,null,"ABS"]
["MMV976394",null,null,"O=C(NCCNC(=O)C(O)C(C)(C)CO)c1cc(ccc1F)C#N",null,3.209,0.1747,0.1747,337.3,4,7,122.4,0.4167,10,null,"ABS"]
["BIX01294",null,null,"COc1cc2nc(nc(c2cc1OC)NC1CCN(CC1)Cc1ccccc1)N1CCCN(CC1)C",null,2.573,2.8,3.92,490.6,1,8,65.99,0.175,7,null,"ABS"]
["NCGC00163699",null,null,"C[C@@]1(O[C@@H]1C\\C=C(\\C)C)[C@H]3[C@H](OC)[C@H](OC(=O)\\C=C\\C=C\\C=C\\C=C\\C(=O)O)CC[C@@]23CO2",null,2.209,0.8195,2.491,458.5,1,7,97.89,0.3143,11,null,"ABS"]
["NCGC00181306",null,null,"CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]5C[C@@]6(O)[C@@H](OC(=O)c2ccccc2)[C@H]4[C@@](C)([C@@H](O)C[C@H]3OC[C@]34OC(C)=O)C(=O)[C@H](O)C(=C5C)C6(C)C",null,9.469E-3,2.314,2.314,807.9,5,15,224.4,0.2222,14,null,"ABS"]
["NCGC00181159",null,null,"CC(=O)Oc1c5c(c2OCOc2c1C)[C@@H]7COC(=O)[C@@]4(NCCc3cc(O)c(cc34)OC)CS[C@H]5[C@H]8[C@H]6c9c(C[C@H](N6C)[C@H](O)N78)cc(C)c(OC)c9O",null,2.154,2.718,2.41,761.8,4,14,168.7,0.06452,4,null,"ABS"]
["MMV667487",null,null,"CN(C)c1ccc(cc1)N2C(=NC(=NC2(C)C)N)N",null,3.867,-2.06,0.38,260.3,2,6,83.24,0.1,2,null,"ABS"]
["MMV000022",null,null,"Clc1ccc2c(ccnc2c1)N3CCN(CCCN4CCN(CC4)c5ccnc6cc(Cl)ccc56)CC3",null,1.514,4.267,4.532,535.5,0,6,38.74,0.1429,6,null,"ABS"]
["SJ000019400",null,null,"Brc1ccc(cc1)NC1=C(C(=O)c2ccccc2C1=O)N1CCOCC1",null,0.3508,3.579,3.579,413.3,1,5,58.64,0.1034,3,null,"ABS"]
["MMV000025",null,null,"COc1ccc2nc3cc(Cl)ccc3c(Nc4cc(CN5CCCC5)c(O)c(CN6CCCC6)c4)c2n1",null,1.515,3.863,3.985,518,2,7,73.75,0.1667,7,null,"ABS"]
["BRD7539",null,null,"OCC1C(c2ccc(C#Cc3cccc(F)c3)cc2)C(C#N)N1C(=O)NCCC",null,0.892,3.816,3.816,391.4,2,5,76.36,0.2903,9,null,"ABS"]
["Isoquine",null,null,"CC(C)(C)NCc1ccc(cc1O)Nc2ccnc3c2ccc(c3)Cl",null,0.643,2.486,4.175,355.9,3,4,57.18,0.1852,5,null,"ABS"]
["MMV665824",null,null,"Cn1c(nc2ccccc12)C(=O)c3cccc4ccccc34",null,0.4848,4.41,4.41,286.3,0,3,34.89,0.08,2,null,"ABS"]
["MMV665874",null,null,"Cc1cc(Nc2ccc(C)c(Cl)c2)n3nc(nc3n1)C(F)(F)F",null,2.203,4.002,4.002,341.7,1,5,55.11,0.12,3,null,"ABS"]
["NCGC00161419",null,null,"Cc1c(ccc2c1c(nc(n2)N)N)CNc3cc(c(c(c3)OC)OC)OC",null,1.731,0.84,2.185,369.4,3,8,117.5,0.2069,6,null,"ABS"]
["BRD0026",null,null,"OCC1C(c2ccccc2c2ccc(OC)cc2)C(C#N)N1C(=O)C1CCCC1",null,1.661,3.618,3.618,390.5,1,5,73.56,0.2188,7,null,"ABS"]
["DC14",null,null,"CS(=O)c1ccc(cc1)c1cnc2ccc(nn12)c1ccc(F)c(CN(CC)CC)c1",null,0.8763,3.074,4.539,436.5,0,5,50.5,0.2059,7,null,"ABS"]
["NCGC00095992",null,null,"CC(C)C[C@@H]5NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc4ccccc4)NC5=O)C(C)C)C(C)C",null,2.956,3.464,2.239,1141,10,22,325.5,0.186,16,null,"ABS"]
["NCGC00094807",null,null,"CC(C)C[C@@H]4NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](Cc3ccccc3)NC4=O)Cc6ccccc6)C(C)C",null,2.68,2.991,0.9582,1272,13,26,403.1,0.1959,19,null,"ABS"]
["GNF-Pf-5134",null,null,"CCN1C2=CC=CC=C2N(C)C1(C)C3=CC=CC=C3",null,1.435,3.043,4.11,252.4,0,2,6.48,0.09524,2,null,"ABS"]
["MMV000787",null,null,"CCCOCc1cc(CN2CCN(CC2)c3cccc(Cl)c3)c(O)c4ncccc14",null,1.276,3.762,4.26,426,1,5,48.83,0.2121,7,null,"ABS"]
["GNF-Pf-5388",null,null,"c1cc(c(cc1F)Br)NC(=S)N2CCCN(CC2)c3ccc(cn3)N(=O)=O",null,0.2724,2.643,3.799,454.3,1,7,77.22,0.1724,5,null,"ABS"]
["MMV390482",null,null,"N#Cc1cc(ccc1F)NC(=O)C1c2ccccc2C(=O)N(C1c1cccnc1)CC(F)(F)F",null,-0.6137,3.945,3.945,468.4,1,6,86.09,0.1892,7,null,"ABS"]
["DDD01025389",null,null,"NC(=O)C1=C2NC(=NC2=CC=C1)[C@H]1CCN(CC2=CC=CC=N2)C1",null,3.084,1.148,1.839,321.4,2,6,87.9,0.1481,4,null,"ABS"]
["BRD-K30240821-001-02-4",null,null,"COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C(=O)N(C[C@@H]1C)[C@H](C)CO",null,2.01,3.126,3.126,648.8,2,11,130.4,0.22,11,null,"ABS"]
["GNF-Pf-3027",null,null,"O=C(NC1=CC=C(C=C1)C2=NC3=CC(NC(=O)C=CC4=CC=CC=C4)=CC=C3N2)C=CC5=CC=CC=C5",null,0.5419,4.6,4.6,484.5,3,6,86.88,0.2195,9,null,"ABS"]
["BRD-K92545585-001-01-9",null,null,"C[C@@H]1CN(C(=O)c2cccc(c2O[C@@H]1CN(C)Cc3ccc(cc3)c4ccccc4)NC(=O)c5cnccn5)[C@@H](C)CO",null,2.228,2.774,4.388,579.7,2,9,107.9,0.2128,10,null,"ABS"]
["MMV000031",null,null,"C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2",null,3.416,0.5502,0.5502,281.3,2,5,83.47,0.1429,3,null,"ABS"]
["GNF-Pf-3535",null,null,"CN(C)C1=C(N(C(C)=O)C2=CC=C(Cl)C=C2)C(=O)C3=CC=CC=C3C1=O",null,1.429,3.038,3.038,368.8,0,5,57.69,0.1429,4,null,"ABS"]
["MMV011903",null,null,"Cc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc3nc4ccccc4[nH]3)c(C)c1",null,1.636,2.539,2.539,374.4,4,8,115.6,0.1935,6,null,"ABS"]
["BRD-K27191881-001-01-3",null,null,"OC[C@@H]1[C@@H]([C@H]2CN(CC(=O)N12)C(=O)Cc1ccccc1)c1ccc(cc1)C#CCc1ccccc1",null,1.458,4.114,4.114,464.6,1,5,60.85,0.2051,8,null,"ABS"]
["BRD-K77264696-001-01-2",null,null,"C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(cc2C1=O)C#Cc1cccc(F)c1",null,1.237,3.671,3.671,521.6,1,7,82.97,0.1951,8,null,"ABS"]
["MMV668399",null,null,"C(C1CCN(CC1)c2cc(nc(n2)c3ccncc3)c4cccnc4)N5CCOCC5",null,2.002,2.777,2.572,416.5,0,7,67.27,0.1429,5,null,"ABS"]
["BRD-K73703617-001-01-9",null,null,"CCCC(=O)N1CC[C@@]2(CC1)CN([C@@H](CO)c1[nH]c3cc(OC)ccc3c21)S(=O)(=O)c1ccc(C)cc1",null,1.411,3.003,3.003,525.7,2,8,102.9,0.1707,7,null,"ABS"]
["MMV674143",null,null,"C[C@H]1CCC[C@H](CC2Cc3cc(O)cc(O)c3C(=O)O2)O1",null,1.579,3.58,3.58,292.3,2,5,75.99,0.08696,2,null,"ABS"]
["MMV000753",null,null,"Oc1ccc(cc1)c2nc(c3ccc4oc5ccc(cc5c4c3)c6[nH]c(nc6c7ccccc7)c8ccc(O)cc8)c([nH]2)c9ccccc9",null,-1.403,7.223,7.223,636.7,4,7,111,0.1053,6,null,"ABS"]
["BRD-K10380905-001-01-3",null,null,"C[C@H]1CN(C(=O)c2c(c3ccccc3n2C)-c4ccccc4CO[C@H]1CN(C)S(=O)(=O)c5ccc(cc5)C(F)(F)F)[C@H](C)CO",null,-0.1024,4.434,4.434,643.7,1,8,92.08,0.1429,7,null,"ABS"]
["BRD-K19633528-001-01-3",null,null,"C\\C=C\\c1ccc(cc1)[C@H]1[C@@H](CO)N(CC2CCCCC2)[C@@H]1CNC(C)C",null,3.026,2.208,5.122,370.6,2,3,35.5,0.2759,8,null,"ABS"]
["MMV000014",null,null,"CCCCN(CCCC)CC(O)c1cc(Cl)cc2\\C(=C/c3ccc(Cl)cc3)\\c4cc(Cl)ccc4c12",null,-0.2291,5.837,8.018,528.9,1,2,23.47,0.2632,10,null,"ABS"]
["GNF-Pf-5461",null,null,"COC1=CC=C(NC(=O)C2C(N(CC(C)C)C(=O)C3=CC=CC=C23)C4=CC=CS4)C=C1OC",null,0.5265,4.531,4.531,464.6,1,6,67.87,0.2222,8,null,"ABS"]
["BRD-K75018854-001-01-2",null,null,"COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)CCCCCC(=O)Nc4ccccc4N)cccc3C(=O)N(C[C@H]2C)[C@H](C)CO)cc1",null,1.89,2.883,3.234,688.8,5,13,175.6,0.3396,18,null,"ABS"]
["GNF-Pf-4300",null,null,"CC(=O)N(CC1=CC=C(F)C=C1)C2=C(NCCC3=CC=CC=C3)C(=O)C4=CC=CC=C4C2=O",null,-0.2,4.235,4.235,442.5,1,5,66.48,0.2222,8,null,"ABS"]
["MMV652103",null,null,"CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)S(=O)(=O)C",null,1.343,2.502,2.502,427.5,0,7,98.47,0.125,4,null,"ABS"]
["MMV006787",null,null,"CC(C)CCNCC(O)Cn1c2ccccc2c3ccccc13",null,1.923,2.168,4.276,310.4,2,3,37.19,0.28,7,null,"ABS"]
["MMV1577530",null,null,"CC(C)C[C@H](NC(=O)[C@H](CCO)NC(=O)[C@H](CCc1ccccc1)NC(=O)c2cnc(C)s2)\\C=C\\S(=O)(=O)C",null,2.152,1.917,1.917,578.7,4,10,154.6,0.45,18,null,"ABS"]
["GNF-Pf-4726",null,null,"O=C1C(NC2CCCC2)=C(N3CCCCC3)C(=O)C4=CC=CC=C14",null,1.267,3.736,3.736,324.4,1,4,49.41,0.1111,3,null,"ABS"]
["MMV000442",null,null,"CC(C)(C)c1ccc2OCN(Cc3ccc(Cl)cc3)Cc2c1",null,1.037,3.968,4.86,315.8,0,2,12.47,0.125,3,null,"ABS"]
["GNF-Pf-4799",null,null,"CCCNC1=C(N(C(C)=O)C2=CC=C(C)C=C2)C(=O)C3=CC=CC=C3C1=O",null,1.093,3.549,3.549,362.4,1,5,66.48,0.2069,6,null,"ABS"]
["MMV397264",null,null,"CC(C)c1nc2ccccc2n1CC(=O)Nc3c(c(C)nn3C)c4ccc(Cl)cc4F",null,0.3257,4.76,4.76,439.9,1,6,64.74,0.1765,6,null,"ABS"]
["MMV000061",null,null,"CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C",null,2.78,2.347,4.105,284.4,0,3,19.37,0.09091,2,null,"ABS"]
["MMV011895",null,null,"Nc1ccc(cc1)c2nc3cc(Oc4ccc(Oc5ccc6[nH]c(nc6c5)c7ccc(N)cc7)cc4)ccc3[nH]2",null,-0.4149,4.374,4.569,524.6,4,8,127.9,0.1304,6,null,"ABS"]
["MMV1792684",null,null,"CCN(CC)Cc1ccc(OC)c(c1)c2cc3c(ccnc3[nH]2)c4ccc(C(=O)O)c(c4)C(C)C",null,1.032,2.444,5.43,471.6,2,6,78.45,0.2368,9,null,"ABS"]
["DDD01251782",null,null,"CCC1=C(C)C2=CC(C)=CC(CNC3=NC(C)=CC(NC)=N3)=C2N1",null,1.575,1.705,4.46,323.4,3,5,65.63,0.1923,5,null,"ABS"]
["tilorone",null,null,"CCN(CC)CCOc1ccc-2c(c1)C(=O)c3c2ccc(c3)OCCN(CC)CC",null,3.215,1.31,4.424,410.5,0,5,42.01,0.375,12,null,"ABS"]
["BRD-K19818397-001-01-8",null,null,"C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc2c(NC(=O)C3CC3)cccc2C1=O",null,2.173,3.392,3.392,562.6,3,9,111.2,0.2558,11,null,"ABS"]
["MMV666620",null,null,"CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)C(=O)N5CCNCC5",null,2.298,1.675,1.898,461.5,1,8,96.67,0.1351,5,null,"ABS"]
["GNF-Pf-4867",null,null,"COC1=CC=C(NC2=C(N3CCCCC3)C(=O)C4=CC=CC=C4C2=O)C=C1",null,0.3882,3.891,3.891,362.4,1,5,58.64,0.1333,4,null,"ABS"]
["MMV669286",null,null,"CS(=O)(=O)c1ccc(cc1)c2cnc3ccc(nn23)c4cccc(c4)S(=O)(=O)C5CC5",null,0.9392,3.055,3.055,453.5,0,7,98.47,0.1429,5,null,"ABS"]
["Carmaphycin B",null,null,"CC1(CO1)C(=O)C(NC(=O)C(CCS(C)(=O)=O)NC(=O)C(NC(=O)CCCCC)C(C)C)CC(C)C",null,2.565,1.646,1.646,531.7,3,10,151,0.5556,20,null,"ABS"]
["GL Analog 18",null,null,"O=C(CCCCC)N[C@H](C(C)C)C(N[C@@H](CCCC)C(N[C@@H](CC(C)C)C([C@]1(C)OC1)=O)=O)=O",null,2.181,3.192,3.192,481.7,3,8,116.9,0.5882,20,null,"ABS"]
["MMV390048",null,null,"CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(nc3)C(F)(F)F",null,0.8186,2.704,2.591,393.4,1,5,85.94,0.1379,4,null,"ABS"]
["MMV085583",null,null,"CCCCCC(=O)N1C(C2=C(O)CC(CC2=Nc3ccccc13)c4ccc(OC)c(OC)c4)c5ccc(cc5)C(F)(F)F",null,-0.7672,6.706,6.706,592.6,1,6,71.36,0.2128,10,null,"ABS"]
["MMV666021",null,null,"Cc1ccc(cc1)c2cc3C(=O)c4ccccc4c3nn2",null,0.5182,3.329,3.329,272.3,0,3,42.85,0.04167,1,null,"ABS"]
["MMV000025",null,null,"COc1ccc2nc3cc(Cl)ccc3c(Nc4cc(CN5CCCC5)c(O)c(CN6CCCC6)c4)c2n1",null,1.515,3.863,3.985,518,2,7,73.75,0.1667,7,null,"ABS"]
["MMV000073",null,null,"CC1Cc2c3cc(F)c(cc3[nH]c2C2(N1)C(=O)Nc1c2cc(Cl)cc1)Cl",null,1.145,2.683,3.719,390.2,3,4,56.92,0,0,null,"ABS"]
["DDD01058767",null,null,"COC1=CC=C(C)C=C1CN1CCC(CC1)C1=NC=C2C=CC=NC2=C1",null,2.063,2.64,3.297,347.5,0,4,38.25,0.1379,4,null,"ABS"]
["BRD-K27989629-001-01-7",null,null,"C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)Oc2ncc(\\C=C\\c3ccccc3)cc2C1=O",null,1.858,3.892,3.892,505.6,1,7,82.97,0.2,8,null,"ABS"]
["GNF-Pf-5318",null,null,"CCCCOC1=CC=C(NC2=C(N3CCCCC3)C(=O)C4=CC=CC=C4C2=O)C=C1",null,-0.3229,4.856,4.856,404.5,1,5,58.64,0.2121,7,null,"ABS"]
["GNF-Pf-5672",null,null,"CCCOC(=O)C1=C(C)NC2=C(C1C3=CC=C(Cl)C=C3Cl)C(=O)CC(C2)C4=CC=C(OC)C(OC)=C4",null,-0.732,6.157,6.157,530.4,1,6,73.86,0.2051,8,null,"ABS"]
["GNF-Pf-5640",null,null,"COC1=CC=C(C=C1OC)C2CC(=O)C3=C(C2)NC(C)=C(C3C4=CC=CC=C4C)C(=O)OC(C)C",null,-0.3356,5.544,5.544,475.6,1,6,73.86,0.1842,7,null,"ABS"]
["GNF-Pf-5660",null,null,"CCOC(=O)C1=C(C)NC2=C(C1C3=CC=CC=C3Cl)C(=O)CC(C2)C4=CC=C(OC)C(OC)=C4",null,-0.2797,5.299,5.299,482,1,6,73.86,0.1892,7,null,"ABS"]
["MMV000001",null,null,"CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O",null,1.557,2.599,4.248,355.9,2,4,48.39,0.2222,6,null,"ABS"]
["MMV000056",null,null,"CN(CC1=C(CNc2ccnc3c2ccc(c3)Cl)C=C(C1)[Fe]C1=CC=CC1)C",null,1.641,2.548,4.386,433.8,1,3,28.16,0.2258,7,null,"ABS"]
["MMV892646",null,null,"Oc1c(CNC(C)(C)C)cc(cc1c1cnc(c(c1)F)C(F)(F)F)C(C)(C)C",null,-0.3258,2.435,4.973,398.4,2,3,45.15,0.2069,6,null,"ABS"]
["MMV000008",null,null,"CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12",null,2.434,0.93,4.63,319.9,1,3,28.16,0.3478,8,null,"ABS"]
["MMV000039",null,null,"C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4)N5CCS(=O)(=O)CC5",null,2.719,1.288,1.495,401.5,0,7,74.3,0.03226,1,null,"ABS"]
["MMV000014",null,null,"CCCCN(CCCC)CC(O)c1cc(Cl)cc2\\C(=C/c3ccc(Cl)cc3)\\c4cc(Cl)ccc4c12",null,-0.2291,5.837,8.018,528.9,1,2,23.47,0.2632,10,null,"ABS"]
["GNF-Pf-4362",null,null,"OC1=CC=CC=C1C=NC2=CC=CC=C2[Te]C3=CC=CC=C3N=CC4=CC=CC=C4O",null,-0.8856,5.572,5.572,520,2,4,65.18,0.1765,6,null,"ABS"]
["MMV000019",null,null,"C(CN1CCOCC1)Oc2ccc(cc2)[C@@H]3CC[C@@]4(CC3)OO[C@@]5(O4)[C@@H]6CC7C[C@@H](CC5C7)C6",null,2.01,2.799,2.983,469.6,0,6,49.39,0.125,5,null,"ABS"]
["MMV1582617",null,null,"NCC1(O)CCN(CC1)c1nn2c(s1)ncc2c1ccc(nc1OC)C(C)C",null,2.844,1.538,1.541,402.5,2,8,101.8,0.1613,5,null,"ABS"]
["MMV000019",null,null,"C(CN1CCOCC1)Oc2ccc(cc2)[C@@H]3CC[C@@]4(CC3)OO[C@@]5(O4)[C@@H]6CC7C[C@@H](CC5C7)C6",null,2.01,2.799,2.983,469.6,0,6,49.39,0.125,5,null,"ABS"]
["MMV000003",null,null,"CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3",null,2.063,2.935,2.935,298.4,0,5,46.15,0.04167,1,null,"ABS"]
["MMV000020",null,null,"CC(C)(N)CNC(=O)C[C@@H]1CC[C@@]2(CC1)OOC3(O2)C4CC5CC(CC3C5)C4",null,2.175,1.527,1.934,392.5,2,6,82.81,0.1563,5,null,"ABS"]
["MMV000005",null,null,"C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4",null,1.626,0.3958,2.532,384.4,1,8,100.5,0.1667,5,null,"ABS"]
["MMV000004",null,null,"C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4",null,2.363,2.19,2.19,284.3,1,5,57.15,0,0,null,"ABS"]

{"sheet":"Multiclass","index":1,"n_rows":9,"n_cols":11,"rows_kept":9,"merged":[[0,2,0,3],[0,4,0,5],[0,6,0,7],[0,8,0,9]]}
["Model","Accuracy","Precision",null,"Recall",null,"F1",null,"ROC-AUC",null,"cm"]
[null,null,"weighted","macro","weighted","macro","weighted","macro","OVR","OVO"]
["RandomForestClassifier",0.6738,0.6666,0.6278,0.6738,0.6085,0.6624,0.6112,0.8256,0.8257,"[[106 0 0 0] [ 0 10 34 11] [ 0 21 136 21] [ 0 9 56 62]] "]
["GradientBoostingClassifier",0.6631,0.6496,0.6128,0.6631,0.5844,0.6398,0.5823,0.8415,0.843,"[[106 0 0 0] [ 0 6 42 7] [ 0 13 143 22] [ 0 7 66 54]]"]
["DecisionTreeClassifier",0.6609,0.5955,0.5312,0.6609,0.5632,0.6153,0.5381,0.7815,0.7859,"[[105 0 0 1] [ 0 0 43 12] [ 0 0 149 29] [ 0 0 73 54]]"]
["LogisticRegression",0.6266,0.5657,0.5084,0.6266,0.5282,0.5641,0.4936,0.8127,0.8157,"[[106 0 0 0] [ 0 0 49 6] [ 0 0 156 22] [ 0 0 97 30]]"]
["SVC (linear)",0.633,0.5791,0.5203,0.633,0.5284,0.5573,0.4855,0.8076,0.8103,"[[106 0 0 0] [ 0 0 49 6] [ 0 0 166 12] [ 0 0 104 23]]"]
["PLSDA",0.6073,0.4158,0.3733,0.6073,0.4976,0.4787,0.4139,0.7519,0.7587,"[[105 0 1 0] [ 0 0 55 0] [ 0 0 178 0] [ 0 0 127 0]] "]
["K-nearest neighbor",0.6395,0.6294,0.5965,0.6395,0.5714,0.6244,0.5744,0.7882,0.7878,"[[102 0 0 4] [ 0 8 41 6] [ 0 15 134 29] [ 0 10 63 54]]"]

{"sheet":"Sampling","index":2,"n_rows":31,"n_cols":26,"rows_kept":31,"merged":[[0,0,0,10],[0,15,0,25],[1,0,1,10],[1,15,1,25],[2,2,2,3],[2,4,2,5],[2,6,2,7],[2,8,2,9],[2,17,2,18],[2,19,2,20],[2,21,2,22],[2,23,2,24],[11,0,11,10],[11,15,11,25],[12,2,12,3],[12,4,12,5],[12,6,12,7],[12,8,12,9],[12,17,12,18],[12,19,12,20],[12,21,12,22],[12,23,12,24],[21,0,21,10],[21,15,21,25],[22,2,22,3],[22,4,22,5],[22,6,22,7],[22,8,22,9],[22,17,22,18],[22,19,22,20],[22,21,22,22],[22,23,22,24]]}
["Sampling comparison per algorithim (Individual models are compared across sampling techniques)",{"$nulls":14},"Model comparison per metric "]
["Oversampling",{"$nulls":14},"Oversampling"]
["Model","Accuracy","Precision",null,"Recall",null,"F1",null,"ROC-AUC",null,"cm",{"$nulls":4},"Model","Accuracy","Precision",null,"Recall",null,"F1",null,"ROC-AUC",null,"cm"]
[null,null,"weighted","macro","weighted","macro","weighted","macro","OVR","OVO",{"$nulls":7},"weighted","macro","weighted","macro","weighted","macro","OVR","OVO"]
["RandomForestClassifier",0.6567,0.6576,0.6149,0.6567,0.6092,0.6562,0.6113,0.8149,0.8153,"[[106 0 0 0] [ 0 12 33 10] [ 0 31 116 31] [ 0 12 43 72]]",{"$nulls":4},"RandomForestClassifier",0.6567,0.6576,0.6149,0.6567,0.6092,0.6562,0.6113,0.8149,0.8153,"[[106 0 0 0] [ 0 12 33 10] [ 0 31 116 31] [ 0 12 43 72]]"]
["GradientBoostingClassifier",0.6588,0.652,0.6129,0.6588,0.6058,0.6538,0.6078,0.8334,0.8346,"[[106 0 0 0] [ 0 11 33 11] [ 0 24 121 33] [ 0 11 47 69]]",{"$nulls":4},"GradientBoostingClassifier",0.6588,0.652,0.6129,0.6588,0.6058,0.6538,0.6078,0.8334,0.8346,"[[106 0 0 0] [ 0 11 33 11] [ 0 24 121 33] [ 0 11 47 69]]"]
["DecisionTreeClassifier",0.5408,0.4683,0.4437,0.5408,0.5558,0.4922,0.4753,0.7644,0.7773,"[[103 3 0 0] [ 0 33 22 0] [ 0 62 116 0] [ 0 60 67 0]]",{"$nulls":4},"DecisionTreeClassifier",0.5408,0.4683,0.4437,0.5408,0.5558,0.4922,0.4753,0.7644,0.7773,"[[103 3 0 0] [ 0 33 22 0] [ 0 62 116 0] [ 0 60 67 0]]"]
["LogisticRegression",0.5751,0.605,0.5733,0.5751,0.5859,0.5832,0.5708,0.8134,0.8188,"[[106 0 0 0] [ 0 23 19 13] [ 0 50 75 53] [ 0 24 39 64]]",{"$nulls":4},"LogisticRegression",0.5751,0.605,0.5733,0.5751,0.5859,0.5832,0.5708,0.8134,0.8188,"[[106 0 0 0] [ 0 23 19 13] [ 0 50 75 53] [ 0 24 39 64]]"]
["SVC (linear)",0.5601,0.5946,0.5666,0.5601,0.5826,0.5685,0.562,0.8172,0.8229,"[[106 0 0 0] [ 0 26 18 11] [ 0 59 70 49] [ 0 25 43 59]]",{"$nulls":4},"SVC (linear)",0.5601,0.5946,0.5666,0.5601,0.5826,0.5685,0.562,0.8172,0.8229,"[[106 0 0 0] [ 0 26 18 11] [ 0 59 70 49] [ 0 25 43 59]]"]
["PLSDA (via LR)",0.5258,0.5775,0.541,0.5258,0.5338,0.5349,0.5148,0.7784,0.786,"[[106 0 0 0] [ 0 23 21 11] [ 0 67 87 24] [ 0 45 53 29]]",{"$nulls":4},"PLSDA (via LR)",0.5258,0.5775,0.541,0.5258,0.5338,0.5349,0.5148,0.7784,0.786,"[[106 0 0 0] [ 0 23 21 11] [ 0 67 87 24] [ 0 45 53 29]]"]
["K-nearest neighbor",0.5129,0.5837,0.5437,0.5129,0.5229,0.5361,0.5165,0.7571,0.758,"[[102 0 0 4] [ 0 20 24 11] [ 0 75 69 34] [ 0 43 36 48]]",{"$nulls":4},"K-nearest neighbor",0.5129,0.5837,0.5437,0.5129,0.5229,0.5361,0.5165,0.7571,0.758,"[[102 0 0 4] [ 0 20 24 11] [ 0 75 69 34] [ 0 43 36 48]]"]
["Undersampling",{"$nulls":14},"Undersampling"]
["Model","Accuracy","Precision",null,"Recall",null,"F1",null,"ROC-AUC",null,"cm",{"$nulls":4},"Model","Accuracy","Precision",null,"Recall",null,"F1",null,"ROC-AUC",null,"cm"]
[null,null,"weighted","macro","weighted","macro","weighted","macro","OVR","OVO",{"$nulls":7},"weighted","macro","weighted","macro","weighted","macro","OVR","OVO"]
["RandomForestClassifier",0.6052,0.6557,0.61,0.6052,0.6152,0.6196,0.5986,0.8231,0.8284,"[[106 0 0 0] [ 0 25 17 13] [ 0 58 81 39] [ 0 29 28 70]]",{"$nulls":4},"RandomForestClassifier",0.6052,0.6557,0.61,0.6052,0.6152,0.6196,0.5986,0.8231,0.8284,"[[106 0 0 0] [ 0 25 17 13] [ 0 58 81 39] [ 0 29 28 70]]"]
["GradientBoostingClassifier",0.5751,0.6299,0.5877,0.5751,0.5935,0.5886,0.5736,0.8239,0.8285,"[[105 0 1 0] [ 0 25 16 14] [ 1 65 70 42] [ 0 30 29 68]]",{"$nulls":4},"GradientBoostingClassifier",0.5751,0.6299,0.5877,0.5751,0.5935,0.5886,0.5736,0.8239,0.8285,"[[105 0 1 0] [ 0 25 16 14] [ 1 65 70 42] [ 0 30 29 68]]"]
["DecisionTreeClassifier",0.382,0.4696,0.4951,0.382,0.5331,0.3252,0.379,0.7628,0.7687,"[[105 1 0 0] [ 0 55 0 0] [ 0 174 0 4] [ 0 109 0 18]]",{"$nulls":4},"DecisionTreeClassifier",0.382,0.4696,0.4951,0.382,0.5331,0.3252,0.379,0.7628,0.7687,"[[105 1 0 0] [ 0 55 0 0] [ 0 174 0 4] [ 0 109 0 18]]"]
["LogisticRegression",0.5687,0.608,0.5743,0.5687,0.5885,0.5768,0.5678,0.8132,0.8185,"[[106 0 0 0] [ 0 25 14 16] [ 0 55 69 54] [ 0 26 36 65]]",{"$nulls":4},"LogisticRegression",0.5687,0.608,0.5743,0.5687,0.5885,0.5768,0.5678,0.8132,0.8185,"[[106 0 0 0] [ 0 25 14 16] [ 0 55 69 54] [ 0 26 36 65]]"]
["SVC (linear)",0.573,0.6104,0.5757,0.573,0.5867,0.5821,0.5696,0.8184,0.8236,"[[106 0 0 0] [ 0 23 16 16] [ 0 61 70 47] [ 0 21 38 68]]",{"$nulls":4},"SVC (linear)",0.573,0.6104,0.5757,0.573,0.5867,0.5821,0.5696,0.8184,0.8236,"[[106 0 0 0] [ 0 23 16 16] [ 0 61 70 47] [ 0 21 38 68]]"]
["PLSDA (via LR)",0.5386,0.5984,0.5591,0.5386,0.5394,0.5509,0.5269,0.7978,0.8013,"[[106 0 0 0] [ 0 21 27 7] [ 0 67 89 22] [ 1 41 50 35]]",{"$nulls":4},"PLSDA (via LR)",0.5386,0.5984,0.5591,0.5386,0.5394,0.5509,0.5269,0.7978,0.8013,"[[106 0 0 0] [ 0 21 27 7] [ 0 67 89 22] [ 1 41 50 35]]"]
["K-nearest neighbor",0.5343,0.6038,0.5663,0.5343,0.5624,0.5522,0.5421,0.789,0.7928,"[[103 0 0 3] [ 0 26 17 12] [ 0 80 62 36] [ 0 35 34 58]]",{"$nulls":4},"K-nearest neighbor",0.5343,0.6038,0.5663,0.5343,0.5624,0.5522,0.5421,0.789,0.7928,"[[103 0 0 3] [ 0 26 17 12] [ 0 80 62 36] [ 0 35 34 58]]"]
["Unbalanced",{"$nulls":14},"Unbalanced"]
["Model","Accuracy","Precision",null,"Recall",null,"F1",null,"ROC-AUC",null,"cm",{"$nulls":4},"Model","Accuracy","Precision",null,"Recall",null,"F1",null,"ROC-AUC",null,"cm"]
[null,null,"weighted","macro","weighted","macro","weighted","macro","OVR","OVO",{"$nulls":7},"weighted","macro","weighted","macro","weighted","macro","OVR","OVO"]
["RandomForestClassifier",0.6738,0.6666,0.6278,0.6738,0.6085,0.6624,0.6112,0.8256,0.8257,"[[106 0 0 0] [ 0 10 34 11] [ 0 21 136 21] [ 0 9 56 62]] ",{"$nulls":4},"RandomForestClassifier",0.6738,0.6666,0.6278,0.6738,0.6085,0.6624,0.6112,0.8256,0.8257,"[[106 0 0 0] [ 0 10 34 11] [ 0 21 136 21] [ 0 9 56 62]] "]
["GradientBoostingClassifier",0.6631,0.6496,0.6128,0.6631,0.5844,0.6398,0.5823,0.8415,0.843,"[[106 0 0 0] [ 0 6 42 7] [ 0 13 143 22] [ 0 7 66 54]]",{"$nulls":4},"GradientBoostingClassifier",0.6631,0.6496,0.6128,0.6631,0.5844,0.6398,0.5823,0.8415,0.843,"[[106 0 0 0] [ 0 6 42 7] [ 0 13 143 22] [ 0 7 66 54]]"]
["DecisionTreeClassifier",0.6609,0.5955,0.5312,0.6609,0.5632,0.6153,0.5381,0.7815,0.7859,"[[105 0 0 1] [ 0 0 43 12] [ 0 0 149 29] [ 0 0 73 54]]",{"$nulls":4},"DecisionTreeClassifier",0.6609,0.5955,0.5312,0.6609,0.5632,0.6153,0.5381,0.7815,0.7859,"[[105 0 0 1] [ 0 0 43 12] [ 0 0 149 29] [ 0 0 73 54]]"]
["LogisticRegression",0.6266,0.5657,0.5084,0.6266,0.5282,0.5641,0.4936,0.8127,0.8157,"[[106 0 0 0] [ 0 0 49 6] [ 0 0 156 22] [ 0 0 97 30]]",{"$nulls":4},"LogisticRegression",0.6266,0.5657,0.5084,0.6266,0.5282,0.5641,0.4936,0.8127,0.8157,"[[106 0 0 0] [ 0 0 49 6] [ 0 0 156 22] [ 0 0 97 30]]"]
["SVC (linear)",0.633,0.5791,0.5203,0.633,0.5284,0.5573,0.4855,0.8076,0.8103,"[[106 0 0 0] [ 0 0 49 6] [ 0 0 166 12] [ 0 0 104 23]]",{"$nulls":4},"SVC (linear)",0.633,0.5791,0.5203,0.633,0.5284,0.5573,0.4855,0.8076,0.8103,"[[106 0 0 0] [ 0 0 49 6] [ 0 0 166 12] [ 0 0 104 23]]"]
["PLSDA",0.6073,0.4158,0.3733,0.6073,0.4976,0.4787,0.4139,0.7519,0.7587,"[[105 0 1 0] [ 0 0 55 0] [ 0 0 178 0] [ 0 0 127 0]] ",{"$nulls":4},"PLSDA ",0.6073,0.4158,0.3733,0.6073,0.4976,0.4787,0.4139,0.7519,0.7587,"[[105 0 1 0] [ 0 0 55 0] [ 0 0 178 0] [ 0 0 127 0]] "]
["K-nearest neighbor",0.6395,0.6294,0.5965,0.6395,0.5714,0.6244,0.5744,0.7882,0.7878,"[[102 0 0 4] [ 0 8 41 6] [ 0 15 134 29] [ 0 10 63 54]]",{"$nulls":4},"K-nearest neighbor",0.6395,0.6294,0.5965,0.6395,0.5714,0.6244,0.5744,0.7882,0.7878,"[[102 0 0 4] [ 0 8 41 6] [ 0 15 134 29] [ 0 10 63 54]]"]