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                [
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            ],
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                [
                    "OCP(O)(=S)CNC(=S)Nc1c(F)cc(F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "OCCc1nc(CBr)ncc1OCC(F)(F)Cl",
                    0.9394130628134758
                ],
                [
                    "OCCc1nc(CBr)nc(Cl)c1OCC(F)F",
                    0.9394130628134758
                ],
                [
                    "OCCONCc1cc(NBr)c(F)c(Cl)c1F",
                    0.9394130628134758
                ],
                [
                    "OCCONCc1cc(NBr)c(Cl)c(F)c1F",
                    0.9394130628134758
                ],
                [
                    "OCCONCc1cc(F)c(NBr)c(Cl)c1F",
                    0.9394130628134758
                ],
                [
                    "OCCONCc1cc(F)c(Cl)c(NBr)c1F",
                    0.9394130628134758
                ],
                [
                    "OCCONCc1cc(Cl)c(NBr)c(F)c1F",
                    0.9394130628134758
                ],
                [
                    "OCCONCc1cc(Cl)c(F)c(NBr)c1F",
                    0.9394130628134758
                ],
                [
                    "OCCNc1cc(I)cnc1OCC(F)(F)Cl",
                    0.9394130628134758
                ],
                [
                    "OCCNc1cc(Br)cnc1OCC(F)(F)Cl",
                    0.9394130628134758
                ],
                [
                    "OCCCNc1nc(I)c(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "OCCCNc1nc(Cl)c(OC(F)F)cc1Br",
                    0.9394130628134758
                ],
                [
                    "OCCCNc1nc(Br)c(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "OCC(O)CNc1cc(NBr)c(F)c(F)c1Cl",
                    0.9394130628134758
                ],
                [
                    "OCC(O)CNc1cc(NBr)c(F)c(Cl)c1F",
                    0.9394130628134758
                ],
                [
                    "OCC(O)CNc1cc(NBr)c(Cl)c(F)c1F",
                    0.9394130628134758
                ],
                [
                    "OCC(O)CNc1cc(F)c(NBr)c(F)c1Cl",
                    0.9394130628134758
                ],
                [
                    "OCC(O)CNc1cc(F)c(F)c(NBr)c1Cl",
                    0.9394130628134758
                ],
                [
                    "OCC(O)CNc1cc(F)c(Cl)c(NBr)c1F",
                    0.9394130628134758
                ],
                [
                    "OCC(O)CNc1cc(Cl)c(NBr)c(F)c1F",
                    0.9394130628134758
                ],
                [
                    "OCC(O)CNc1cc(Cl)c(F)c(NBr)c1F",
                    0.9394130628134758
                ],
                [
                    "OCC(O)CNc1c(F)cc(NBr)c(Cl)c1F",
                    0.9394130628134758
                ],
                [
                    "OCC(O)CNc1c(F)cc(Cl)c(NBr)c1F",
                    0.9394130628134758
                ],
                [
                    "OCC(CO)Nc1cc(NBr)c(F)c(F)c1Cl",
                    0.9394130628134758
                ],
                [
                    "OCC(CO)Nc1cc(NBr)c(F)c(Cl)c1F",
                    0.9394130628134758
                ],
                [
                    "OCC(CO)Nc1cc(NBr)c(Cl)c(F)c1F",
                    0.9394130628134758
                ],
                [
                    "OCC(CO)Nc1cc(F)c(NBr)c(F)c1Cl",
                    0.9394130628134758
                ],
                [
                    "OCC(CO)Nc1cc(F)c(F)c(NBr)c1Cl",
                    0.9394130628134758
                ],
                [
                    "OCC(CO)Nc1cc(F)c(Cl)c(NBr)c1F",
                    0.9394130628134758
                ],
                [
                    "OCC(CO)Nc1cc(Cl)c(NBr)c(F)c1F",
                    0.9394130628134758
                ],
                [
                    "OCC(CO)Nc1cc(Cl)c(F)c(NBr)c1F",
                    0.9394130628134758
                ],
                [
                    "OCC(CO)Nc1c(F)cc(NBr)c(Cl)c1F",
                    0.9394130628134758
                ],
                [
                    "OCC(CO)Nc1c(F)cc(Cl)c(NBr)c1F",
                    0.9394130628134758
                ],
                [
                    "O=[PH](O)CCCc1cc(NBr)c(F)c(Cl)c1F",
                    0.9394130628134758
                ],
                [
                    "O=[PH](O)CCCc1cc(F)c(NBr)c(Cl)c1F",
                    0.9394130628134758
                ],
                [
                    "O=[PH](O)CCCc1cc(Cl)c(NBr)c(F)c1F",
                    0.9394130628134758
                ],
                [
                    "O=[PH](O)CCCc1cc(Cl)c(F)c(NBr)c1F",
                    0.9394130628134758
                ],
                [
                    "O=COCCc1c(Cl)c(CI)nn1CC(F)F",
                    0.9394130628134758
                ],
                [
                    "O=COCCc1c(Cl)c(CBr)nn1CC(F)F",
                    0.9394130628134758
                ],
                [
                    "O=CCOCc1c(Cl)c(CI)nn1CC(F)F",
                    0.9394130628134758
                ],
                [
                    "O=CCOCc1c(Cl)c(CBr)nn1CC(F)F",
                    0.9394130628134758
                ],
                [
                    "O=C(O)CCc1c(Cl)c(CI)nn1CC(F)F",
                    0.9394130628134758
                ],
                [
                    "O=C(O)CCc1c(Cl)c(CBr)nn1CC(F)F",
                    0.9394130628134758
                ],
                [
                    "O=C(O)CCCn1nc(C(F)F)c(Cl)c1CBr",
                    0.9394130628134758
                ],
                [
                    "O=C(Nc1cc(CCCCI)on1)C(F)(F)Cl",
                    0.9394130628134758
                ],
                [
                    "O=C(Nc1cc(CCCCI)no1)C(F)(F)Cl",
                    0.9394130628134758
                ],
                [
                    "O=C(Nc1cc(CCCCBr)on1)C(F)(F)Cl",
                    0.9394130628134758
                ],
                [
                    "O=C(Nc1cc(CCCCBr)no1)C(F)(F)Cl",
                    0.9394130628134758
                ],
                [
                    "O=C(NCc1cc(CCCBr)no1)C(F)(F)Cl",
                    0.9394130628134758
                ],
                [
                    "O=C(NC1=NOC(CCl)(CI)C1)C1CC1(F)F",
                    0.9394130628134758
                ],
                [
                    "O=C(CO)Cc1c(Cl)c(CI)nn1CC(F)F",
                    0.9394130628134758
                ],
                [
                    "O=C(CO)Cc1c(Cl)c(CBr)nn1CC(F)F",
                    0.9394130628134758
                ],
                [
                    "O=C(CO)CCn1nc(C(F)F)c(Cl)c1CBr",
                    0.9394130628134758
                ],
                [
                    "Nc1c(F)c(Cl)c(F)c(CNOCCO)c1I",
                    0.9394130628134758
                ],
                [
                    "NC(Cc1cc(NBr)c(F)c(Cl)c1F)C(O)O",
                    0.9394130628134758
                ],
                [
                    "NC(Cc1cc(NBr)c(Cl)c(F)c1F)C(O)O",
                    0.9394130628134758
                ],
                [
                    "NC(Cc1cc(F)c(NBr)c(Cl)c1F)C(O)O",
                    0.9394130628134758
                ],
                [
                    "NC(Cc1cc(F)c(Cl)c(NBr)c1F)C(O)O",
                    0.9394130628134758
                ],
                [
                    "NC(Cc1cc(Cl)c(NBr)c(F)c1F)C(O)O",
                    0.9394130628134758
                ],
                [
                    "NC(Cc1cc(Cl)c(F)c(NBr)c1F)C(O)O",
                    0.9394130628134758
                ],
                [
                    "FC(F)c1nn(CC2OCCO2)c(CBr)c1Cl",
                    0.9394130628134758
                ],
                [
                    "Cc1nn(CC(F)F)c(COC(=O)CI)c1Cl",
                    0.9394130628134758
                ],
                [
                    "Cc1nn(CC(F)F)c(COC(=O)CBr)c1Cl",
                    0.9394130628134758
                ],
                [
                    "Cc1ncc(OCC(F)(F)Cl)c(OCCI)n1",
                    0.9394130628134758
                ],
                [
                    "Cc1ncc(OCC(F)(F)Cl)c(COCI)n1",
                    0.9394130628134758
                ],
                [
                    "Cc1ncc(OCC(F)(F)Cl)c(COCBr)n1",
                    0.9394130628134758
                ],
                [
                    "Cc1nc(Cl)c(OCC(F)F)c(COCI)n1",
                    0.9394130628134758
                ],
                [
                    "Cc1nc(Br)c(OCC(F)(F)Cl)c(CCO)n1",
                    0.9394130628134758
                ],
                [
                    "Cc1c(I)c(C(F)(F)Cl)nn1CCCC(=O)O",
                    0.9394130628134758
                ],
                [
                    "Cc1c(I)c(C(F)(F)Cl)nn1CC1OCCO1",
                    0.9394130628134758
                ],
                [
                    "Cc1c(I)c(C(F)(F)Cl)nn1CC(C)C(=O)O",
                    0.9394130628134758
                ],
                [
                    "Cc1c(I)c(C(F)(F)Cl)nn1C(C)CC(=O)O",
                    0.9394130628134758
                ],
                [
                    "Cc1c(Cl)c(C(F)F)nn1CC(=O)OCCBr",
                    0.9394130628134758
                ],
                [
                    "Cc1c(Cl)c(C(F)F)nn1C(CBr)CC(=O)O",
                    0.9394130628134758
                ],
                [
                    "Cc1c(Br)c(C(F)F)nn1CC(=O)OCCCl",
                    0.9394130628134758
                ],
                [
                    "Cc1c(Br)c(C(F)(F)Cl)nn1CCCC(=O)O",
                    0.9394130628134758
                ],
                [
                    "Cc1c(Br)c(C(F)(F)Cl)nn1CCC(=O)CO",
                    0.9394130628134758
                ],
                [
                    "Cc1c(Br)c(C(F)(F)Cl)nn1CC1OCCO1",
                    0.9394130628134758
                ],
                [
                    "Cc1c(Br)c(C(F)(F)Cl)nn1CC(C)C(=O)O",
                    0.9394130628134758
                ],
                [
                    "Cc1c(Br)c(C(F)(F)Cl)nn1C(C)CC(=O)O",
                    0.9394130628134758
                ],
                [
                    "COP1(=S)NCC(c2c(N)c(F)c(S)c(F)c2Cl)O1",
                    0.9394130628134758
                ],
                [
                    "COP1(=S)NCC(c2c(N)c(Cl)c(F)c(S)c2F)O1",
                    0.9394130628134758
                ],
                [
                    "COP1(=S)NCC(c2c(F)c(S)c(F)c(N)c2Cl)O1",
                    0.9394130628134758
                ],
                [
                    "COCc1nc(CBr)ncc1OCC(F)(F)Cl",
                    0.9394130628134758
                ],
                [
                    "COCc1nc(C)nc(Br)c1OCC(F)(F)Cl",
                    0.9394130628134758
                ],
                [
                    "COCN(CCl)c1ncc(OC(F)F)cc1Br",
                    0.9394130628134758
                ],
                [
                    "COCN(C)c1ncc(OC(F)F)c(Br)c1Cl",
                    0.9394130628134758
                ],
                [
                    "COCN(C)c1ncc(OC(F)(F)Cl)cc1Br",
                    0.9394130628134758
                ],
                [
                    "COCN(C)c1ncc(OC(F)(F)Br)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "COCN(C)c1nc(I)c(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "COCN(C)c1nc(Cl)c(OC(F)F)cc1Br",
                    0.9394130628134758
                ],
                [
                    "COCN(C)c1nc(Br)c(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "COCCNc1nc(I)c(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "COCCNc1nc(Cl)c(OC(F)F)cc1Br",
                    0.9394130628134758
                ],
                [
                    "COCCNc1nc(Br)c(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "COC(=O)Cc1c(Cl)c(CI)nn1CC(F)F",
                    0.9394130628134758
                ],
                [
                    "COC(=O)Cc1c(Cl)c(CBr)nn1CC(F)F",
                    0.9394130628134758
                ],
                [
                    "COC(=O)CCn1nc(C(F)F)c(Cl)c1CBr",
                    0.9394130628134758
                ],
                [
                    "COC(=O)CCn1nc(C(F)(F)Cl)c(I)c1C",
                    0.9394130628134758
                ],
                [
                    "COC(=O)CCn1nc(C(F)(F)Cl)c(Br)c1C",
                    0.9394130628134758
                ],
                [
                    "CN(COCI)c1ncc(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "CN(COCBr)c1ncc(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "CN(CCO)c1ncc(OC(F)F)c(Br)c1Cl",
                    0.9394130628134758
                ],
                [
                    "CN(CCO)c1ncc(OC(F)(F)Cl)cc1Br",
                    0.9394130628134758
                ],
                [
                    "CN(CCO)c1ncc(OC(F)(F)Br)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "CN(CCO)c1nc(I)c(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "CN(CCO)c1nc(Cl)c(OC(F)F)cc1Br",
                    0.9394130628134758
                ],
                [
                    "CN(CCO)c1nc(Br)c(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "CCOc1nc(CBr)ncc1OCC(F)(F)Cl",
                    0.9394130628134758
                ],
                [
                    "CCOCNc1nc(I)c(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "CCOCNc1nc(Cl)c(OC(F)F)cc1Br",
                    0.9394130628134758
                ],
                [
                    "CCOCNc1nc(Br)c(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "CCOC(=O)Cn1nc(C(F)F)c(Cl)c1CBr",
                    0.9394130628134758
                ],
                [
                    "CCOC(=O)Cn1nc(C(F)(F)Cl)c(I)c1C",
                    0.9394130628134758
                ],
                [
                    "CCOC(=O)Cn1nc(C(F)(F)Cl)c(Br)c1C",
                    0.9394130628134758
                ],
                [
                    "CCN(CO)c1ncc(OC(F)F)c(Br)c1Cl",
                    0.9394130628134758
                ],
                [
                    "CCN(CO)c1nc(I)c(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "CCN(CO)c1nc(Br)c(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "CCCNc1nc(Br)c(OC(F)F)c(O)c1Cl",
                    0.9394130628134758
                ],
                [
                    "CCC(CI)c1cc(NC(=O)C(F)(F)Cl)no1",
                    0.9394130628134758
                ],
                [
                    "CC(O)CNc1nc(I)c(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "CC(O)CNc1nc(Cl)c(OC(F)F)cc1Br",
                    0.9394130628134758
                ],
                [
                    "CC(O)CNc1nc(Br)c(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "CC(Cn1nc(C(F)F)c(Cl)c1CBr)C(=O)O",
                    0.9394130628134758
                ],
                [
                    "CC(CO)Nc1nc(I)c(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "CC(CO)Nc1nc(Cl)c(OC(F)F)cc1Br",
                    0.9394130628134758
                ],
                [
                    "CC(CO)Nc1nc(Br)c(OC(F)F)cc1Cl",
                    0.9394130628134758
                ],
                [
                    "CC(CCI)c1cc(NC(=O)C(F)(F)Cl)no1",
                    0.9394130628134758
                ],
                [
                    "CC(CC(=O)O)n1nc(C(F)F)c(Cl)c1CBr",
                    0.9394130628134758
                ],
                [
                    "CC(CBr)Cc1cc(NC(=O)C(F)(F)Cl)no1",
                    0.9394130628134758
                ],
                [
                    "CC(C)Nc1nc(Br)c(OC(F)F)c(O)c1Cl",
                    0.9394130628134758
                ],
                [
                    "CC(=O)OCc1c(Cl)c(CI)nn1CC(F)F",
                    0.9394130628134758
                ],
                [
                    "CC(=O)OCc1c(Cl)c(CBr)nn1CC(F)F",
                    0.9394130628134758
                ],
                [
                    "CC(=O)OCCn1nc(C(F)F)c(Cl)c1CBr",
                    0.9394130628134758
                ],
                [
                    "CC(=O)OCCn1nc(C(F)(F)Cl)c(I)c1C",
                    0.9394130628134758
                ],
                [
                    "CC(=O)OCCn1nc(C(F)(F)Cl)c(Br)c1C",
                    0.9394130628134758
                ],
                [
                    "O=S(=O)(CCCF)Nc1ccc(NBr)c(F)c1Cl",
                    0.9248488132162048
                ],
                [
                    "O=C(O)CSCc1c(Cl)c(CBr)nn1CC(F)F",
                    0.9248488132162048
                ],
                [
                    "O=C(Cn1nc(C(F)F)c(Cl)c1CBr)OCCS",
                    0.9248488132162048
                ],
                [
                    "O=C(CS)OCc1c(Cl)c(CI)nn1CC(F)F",
                    0.9248488132162048
                ],
                [
                    "O=C(CS)OCc1c(Cl)c(CBr)nn1CC(F)F",
                    0.9248488132162048
                ],
                [
                    "NCCCS(=O)(=O)Nc1c(I)cc(F)c(Cl)c1F",
                    0.9248488132162048
                ],
                [
                    "Cc1c(I)c(C(F)(F)Cl)nn1CC(=O)OCCS",
                    0.9248488132162048
                ],
                [
                    "Cc1c(Br)c(C(F)(F)Cl)nn1CC(CS)C(=O)O",
                    0.9248488132162048
                ],
                [
                    "Cc1c(Br)c(C(F)(F)Cl)nn1C1CCS(=O)(=O)C1",
                    0.9248488132162048
                ],
                [
                    "CSCOC(=O)Cn1nc(C(F)F)c(Cl)c1CBr",
                    0.9248488132162048
                ],
                [
                    "CSCOC(=O)Cn1nc(C(F)(F)Cl)c(I)c1C",
                    0.9248488132162048
                ],
                [
                    "CS(=O)CCNc1nc(I)c(OC(F)F)cc1Cl",
                    0.9248488132162048
                ],
                [
                    "CS(=O)CCNc1nc(Cl)c(OC(F)F)cc1Br",
                    0.9248488132162048
                ],
                [
                    "CS(=O)CCNc1nc(Br)c(OC(F)F)cc1Cl",
                    0.9248488132162048
                ],
                [
                    "CS(=O)(=O)NCCc1cc(Cl)c(F)c(NBr)c1F",
                    0.9248488132162048
                ],
                [
                    "COP1(=S)NCC(c2ccc(NBr)c(F)c2Cl)O1",
                    0.9248488132162048
                ],
                [
                    "COP1(=S)NCC(c2ccc(F)c(F)c2NBr)O1",
                    0.9248488132162048
                ],
                [
                    "COP1(=S)NCC(c2ccc(Cl)c(NBr)c2F)O1",
                    0.9248488132162048
                ],
                [
                    "COP1(=S)NCC(c2cc(NBr)cc(Cl)c2F)O1",
                    0.9248488132162048
                ],
                [
                    "COP1(=S)NCC(c2cc(NBr)c(F)c(F)c2Cl)O1",
                    0.9248488132162048
                ],
                [
                    "COP1(=S)NCC(c2cc(NBr)c(Cl)c(F)c2F)O1",
                    0.9248488132162048
                ],
                [
                    "COP1(=S)NCC(c2cc(I)c(N)c(F)c2Cl)O1",
                    0.9248488132162048
                ],
                [
                    "COP1(=S)NCC(c2cc(I)c(N)c(Cl)c2F)O1",
                    0.9248488132162048
                ],
                [
                    "COP1(=S)NCC(c2cc(F)cc(NBr)c2F)O1",
                    0.9248488132162048
                ],
                [
                    "COP1(=S)NCC(c2cc(F)cc(F)c2NBr)O1",
                    0.9248488132162048
                ],
                [
                    "COP1(=S)NCC(c2cc(F)cc(Cl)c2NBr)O1",
                    0.9248488132162048
                ],
                [
                    "COP1(=S)NCC(c2cc(F)c(Cl)cc2NBr)O1",
                    0.9248488132162048
                ],
                [
                    "COP1(=S)NCC(c2cc(F)c(Cl)c(NBr)c2)O1",
                    0.9248488132162048
                ],
                [
                    "COP1(=S)NCC(c2cc(F)c(Cl)c(N)c2Br)O1",
                    0.9248488132162048
                ],
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            "execution_time": 19233.550574541092,
            "number_scoring_function_calls": 0,
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                    "CCOC(=O)C(CCNc1nc2csc(C)c2[nH]1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21",
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                [
                    "CCOC(=O)C(CCCc1nnc2nc(C)[nH]n12)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21",
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                [
                    "CCOC(=O)C(CCn1nnc2c(CC)ncnc21)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21",
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                [
                    "CCOC(=O)C(CCn1cc(CC)c2ccccc21)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21",
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                [
                    "CCOC(=O)C(CCc1nc2nccc(CC)c2[nH]1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21",
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                [
                    "CCOC(=O)C(CCc1nc2cccc(CC)c2o1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21",
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                [
                    "CCOC(=O)C(CCc1ccc(CC)c2ncoc12)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21",
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                [
                    "CCOC(=O)C(CCc1cc2cccc(CC)c2[nH]1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21",
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                [
                    "CCOC(=O)C(CCc1[nH]nc2cccc(CC)c12)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21",
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            ],
            "execution_time": 18419.839238405228,
            "number_scoring_function_calls": 0,
            "metadata": {
                "top_1": 0.8226589066968623,
                "top_10": 0.8116895148616999,
                "top_100": 0.8104621549343003,
                "internal_similarity_max": 0.9027777777777778,
                "internal_similarity_mean": 0.6049569698126089,
                "internal_similarity_histogram_density": [
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                "internal_similarity_histogram_bins": [
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        },
        {
            "benchmark_name": "Amlodipine MPO",
            "score": 0.9022091930865743,
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                    "COC(=O)C1=C(COCCN)NC(C)=C(C(=O)OCC2OC2C)C1c1ccccc1Cl",
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                    "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC(C)C2CO2)C1c1ccccc1Cl",
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                [
                    "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC(C)C2CC2)C1c1ccccc1Cl",
                    0.8907739673281686
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                [
                    "CCOC(=O)C1=C(COCCCC2CC2N)NC(C)=C(C(=O)OC)C1c1ccccc1Cl",
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                [
                    "CCOC(=O)C1=C(COCCC2CC(N)C2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl",
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                [
                    "CCOC(=O)C1=C(C)NC(COCCOC2CC2N)=C(C(=O)OC)C1c1ccccc1Cl",
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                [
                    "CCOC(=O)C1=C(C)NC(COCCCC2CC2N)=C(C(=O)OC)C1c1ccccc1Cl",
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                [
                    "CCOC(=O)C1=C(C)NC(COCCC2CC(N)C2)=C(C(=O)OC)C1c1ccccc1Cl",
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                [
                    "CCOC(=O)C1=C(C)NC(COCCC(N)C2CC2)=C(C(=O)OC)C1c1ccccc1Cl",
                    0.8907739673281686
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            ],
            "execution_time": 18166.86305451393,
            "number_scoring_function_calls": 0,
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                [
                    "C#CC1CCCC(S(=O)(=O)c2nc(F)nc(N3CC(F)(F)C(F)(F)C3)n2)C1",
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                    "C#CC1CCC(S(=O)(=O)c2nc(F)nc(N3CC(F)(F)C(F)(F)C3)n2)CC1",
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                    "[C-]#[N+]C1CC(C#C)CC(S(=O)(=O)c2nc(F)nc(N3CC(F)(F)C(F)(F)C3)n2)C1",
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                    "OC1Cc2ccccc2C1Nc1ncnc(N2CC(F)(F)C(F)(F)C2)n1",
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                    "O=S(=O)(CC#CC#CCCCCCl)c1ncnc(N2CC(F)(F)C(F)(F)C2)n1",
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                    "C#CC#Cc1nc(N2CC(F)(F)C(F)(F)C2)nc(S(=O)(=O)CCCSCC=C)n1",
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                [
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                    "C#CC#Cc1nc(NC(C)(C#N)CC)nc(N2CC(F)(F)C(F)(F)C2)n1",
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                [
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                [
                    "NC1CC1Oc1ccc(-c2ncnc(N3CC(F)(F)C(F)(F)C3)n2)cc1",
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                    "C#CC#Cc1nc(N2CC(F)(F)C(F)(F)C2)nc(S(=O)(=O)CCCCC)n1",
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                [
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                [
                    "Fc1c(OCC2C=CCN2)cncc1-c1ncnc(N2CC(F)(F)C(F)(F)C2)n1",
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                [
                    "C#CC#Cc1nc(N2CC(F)(F)C(F)(F)C2)nc(S(=O)(=O)CCCC(C)Cl)n1",
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                [
                    "C#CC#Cc1nc(N2CC(F)(F)C(F)(F)C2)nc(S(=O)(=O)CCC(Cl)CC)n1",
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                [
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                [
                    "C#CCOc1ccc(CCNc2ncnc(N3CC(F)(F)C(F)(F)C3)n2)cn1",
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            ],
            "execution_time": 18549.00789141655,
            "number_scoring_function_calls": 0,
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                "top_1": 0.7884714630875008,
                "top_10": 0.7722651350237091,
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        {
            "benchmark_name": "Zaleplon MPO",
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                    "CCN(C(C)=O)c1cccc(-c2ccnc3c(C#CCF)cnn23)c1",
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                [
                    "CCN(C(C)=O)c1cccc(-c2ccnc3c(C#CCBr)cnn23)c1",
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            "execution_time": 18645.230721473694,
            "number_scoring_function_calls": 0,
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                "top_1": 0.793982078592347,
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                    "CNC(=S)Nc1ccc(-c2ccc(CN(CCN(C)C)C(=O)CNC=O)cc2F)cc1",
                    0.9860119889166756
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                [
                    "CNCC(=O)CNCCN1C(=O)c2ccc(-c3ccc(SC)cc3)cc2C1=O",
                    0.9858707563200668
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                [
                    "C=CCNCCOc1ccccc1-c1ccc(CN(CN(C)C)C(=O)CNCCO)cc1F",
                    0.9857379449819093
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                [
                    "CN(C)CN(Cc1ccc(-c2ccccc2OCCNC2CC2)c(F)c1)C(=O)CNCCO",
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                [
                    "CN(C)CN(Cc1ccc(-c2ccc(OCCNC3CC3)cc2)c(F)c1)C(=O)CNCCO",
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                    "CN(C)CN(Cc1ccc(-c2ccc(OCCC3CCN3)cc2)c(F)c1)C(=O)CNCCO",
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                [
                    "CN(C)CCN(Cc1ccc(-c2ccc(OCC3CCN3)cc2)c(F)c1)C(=O)CCNCO",
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                [
                    "Cc1cc(-c2ccc(CN(CCN(C)N(C)C)C(=O)CNC=O)cc2F)ccc1O",
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                [
                    "CNCC(=O)CNCCN1C(=O)c2ccc(-c3cccc(Cl)c3)cc2C1=O",
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                [
                    "NCC1CC(=O)N(Cc2ccc(-c3cccc4c3CNC4=O)c(F)c2)C1",
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                    "NCC1CC(=O)N(Cc2ccc(-c3ccc4c(c3)C(=O)NC4)c(F)c2)C1",
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                [
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                [
                    "CNC(=S)Nc1ccccc1-c1ccc(CN(CN(C)C)C(=O)CNC=O)cc1F",
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                [
                    "O=C(CN1C(=O)c2ccc(-c3ccc(F)cc3)cc2C1=O)NCCNCCCl",
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                [
                    "O=C(CCl)NCCNCCN1C(=O)c2ccc(-c3ccc(F)cc3)cc2C1=O",
                    0.9839494251604455
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                [
                    "CN(C)CN(Cc1ccc(-c2ccc(C=[N+](C)[O-])cc2)c(F)c1)C(=O)CCNC=O",
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                [
                    "Cc1cccc(C)c1-c1ccc2c(c1)C(=O)N(CCN(C=O)CCO)C2=O",
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                [
                    "Cc1cc(C)cc(-c2ccc3c(c2)C(=O)N(CCN(C=O)CCO)C3=O)c1",
                    0.9835154885146028
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                [
                    "CN(C=O)Cc1ccc(-c2ccc(C3(C(=O)NCCNC=O)CC3)cc2F)cc1",
                    0.9834697976069404
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                [
                    "CNCCCNC(=O)CN1C(=O)c2ccc(-c3ccccc3C)cc2C1=O",
                    0.983302055564147
                ],
                [
                    "CCNCCNC(=O)CN1C(=O)c2ccc(-c3ccccc3C)cc2C1=O",
                    0.983302055564147
                ],
                [
                    "CCNCCNC(=O)CN1C(=O)c2ccc(-c3cccc(C)c3)cc2C1=O",
                    0.9833020555641468
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                [
                    "CNC(=O)CCNCCN1C(=O)c2ccc(-c3cccc(C)c3)cc2C1=O",
                    0.9833020555641466
                ],
                [
                    "O=CCc1ccccc1-c1ccc(CN(CC2CCCN2)C(=O)CNC=O)cc1F",
                    0.9831780613889707
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                [
                    "O=CCc1ccccc1-c1ccc(CN(C(=O)CNC=O)C2CCNCC2)cc1F",
                    0.9831780613889706
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                [
                    "CNC(C)CNCC(=O)N(CCN(C)C)Cc1ccc(-c2ccc(CN(C)CCN)cc2)c(F)c1",
                    0.9830765416978111
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                [
                    "C#CCN(Cc1ccc(-c2ccc(N(C)CCN)cc2)c(F)c1)C(=O)CCNC=O",
                    0.9823446358051069
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                [
                    "COC(=S)NCc1ccc(-c2ccc(CN(CN(C)C)C(=O)CNCCO)cc2F)cc1",
                    0.9820589207519428
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                [
                    "O=C(CCNCCN1C(=O)c2ccc(-c3ccccc3F)cc2C1=O)NS",
                    0.9817668692755706
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                [
                    "CC(C(O)c1ccc(-c2ccc(CN(CN(C)C)C(=O)CNC=O)cc2F)cc1)N(C)C",
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                [
                    "CN(C)CCN(Cc1ccc(-c2ccc(CCN(C)C=O)cc2)c(F)c1)C(=O)CNCCCO",
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                [
                    "CN(C)CCN(Cc1ccc(-c2ccc(CCN(C)C=O)cc2)c(F)c1)C(=O)CCNCCO",
                    0.9816094809928181
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                [
                    "CCN(CCO)CCc1ccc(-c2ccc(CN(CCN(C)C)C(=O)CNC=O)cc2F)cc1",
                    0.981609480992818
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                [
                    "CN(C)CCN(Cc1ccc(-c2ccc(CCN(C)CCO)cc2)c(F)c1)C(=O)CCNC=O",
                    0.9816094809928179
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                [
                    "CN(C)CCN(C)CCN(Cc1ccc(-c2ccc(CCCO)cc2)c(F)c1)C(=O)CNC=O",
                    0.9816094809928179
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                [
                    "CCNNCC(=O)N(CCS(C)=O)Cc1ccc(-c2ccccc2CC=O)c(F)c1",
                    0.9815957620371709
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                [
                    "C#CCN(Cc1ccc(-c2ccc(C(=O)OC)cc2)c(F)c1)C(=O)CNC=O",
                    0.9813672480553366
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                [
                    "CCc1ccc(-c2ccc3c(c2)C(=O)N(CC(=O)N(C)CCO)C3=O)cc1",
                    0.9807985261124734
                ],
                [
                    "CN(C)CCN(Cc1ccc(-c2ccc(OCC3CNC3)cc2)c(F)c1)C(=O)CCNCCO",
                    0.9807420007031049
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                [
                    "Cc1cccc(-c2ccc3c(c2)C(=O)N(CCN(C=O)CCO)C3=O)c1C",
                    0.980508934148896
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                [
                    "Cc1ccc(C)c(-c2ccc3c(c2)C(=O)N(CCN(C=O)CCO)C3=O)c1",
                    0.980508934148896
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                [
                    "Cc1ccc(-c2ccc3c(c2)C(=O)N(CCN(C=O)CCO)C3=O)cc1C",
                    0.980508934148896
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                [
                    "Cc1ccc(-c2ccc3c(c2)C(=O)N(CCN(C=O)CCO)C3=O)c(C)c1",
                    0.980508934148896
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                [
                    "CN(C)CCN(Cc1ccc(-c2ccc(C3CC3CO)cc2)c(F)c1)C(=O)CNCCO",
                    0.980491971475617
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                [
                    "CONC(=O)CN1C(=O)c2ccc(-c3ccc(F)cc3C)cc2C1=O",
                    0.9803382084982125
                ],
                [
                    "CONC(=O)CN1C(=O)c2ccc(-c3ccc(F)c(C)c3)cc2C1=O",
                    0.9803382084982125
                ],
                [
                    "CONC(=O)CN1C(=O)c2ccc(-c3ccc(C)c(F)c3)cc2C1=O",
                    0.9803382084982125
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                [
                    "CONC(=O)CN1C(=O)c2ccc(-c3cc(F)ccc3C)cc2C1=O",
                    0.9803382084982125
                ],
                [
                    "CONC(=O)CN1C(=O)c2ccc(-c3cc(C)ccc3F)cc2C1=O",
                    0.9803382084982125
                ],
                [
                    "NNCCCN1C(=O)c2ccc(-c3ccccc3CCN3CCC3)cc2C1=O",
                    0.9803054638401438
                ],
                [
                    "NNCCCN1C(=O)c2ccc(-c3cccc(CCN4CCC4)c3)cc2C1=O",
                    0.9803054638401438
                ],
                [
                    "CNC(CO)C(=O)N(Cc1ccc(-c2ccccc2OCCC2CO2)c(F)c1)CN(C)C",
                    0.9802091671824039
                ],
                [
                    "CNCCNC(=O)C(C)N1C(=O)c2ccc(-c3ccc(C)cc3)cc2C1=O",
                    0.980126951175168
                ],
                [
                    "CNCC(C)CNCc1ccc(-c2ccc(CN(CCN(C)C)C(=O)CNC=O)cc2F)cc1",
                    0.9800242387367574
                ],
                [
                    "C#CCc1cccc(-c2ccc3c(c2)C(=O)N(CCNCCCN)C3=O)c1",
                    0.9795604945155715
                ],
                [
                    "CCN(CCO)c1ccc(-c2c(F)cc(CN(CCN(C)C)C(=O)CNC=O)cc2F)cc1",
                    0.9793444580815812
                ],
                [
                    "COCCNCC(=O)N(CCN(C)C)Cc1ccc(-c2ccc(C3OC3CO)cc2)c(F)c1",
                    0.9793337735013509
                ],
                [
                    "O=C1NCc2ccc(-c3ccc(CN4CC(CO)OC4=O)cc3F)cc21",
                    0.9791058735884917
                ]
            ],
            "execution_time": 18572.336393356323,
            "number_scoring_function_calls": 0,
            "metadata": {
                "top_1": 0.9997419109715726,
                "top_10": 0.9963238528263547,
                "top_100": 0.9859689112071917,
                "internal_similarity_max": 0.8656716417910447,
                "internal_similarity_mean": 0.28704404856478716,
                "internal_similarity_histogram_density": [
                    [
                        0.1,
                        3.662,
                        2.2119999999999993,
                        1.8780000000000003,
                        1.3160000000000003,
                        0.5619999999999995,
                        0.15400000000000005,
                        0.09800000000000002,
                        0.018000000000000002,
                        0.0
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                ],
                "internal_similarity_histogram_bins": [
                    [
                        0.0,
                        0.1,
                        0.2,
                        0.30000000000000004,
                        0.4,
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                        0.6000000000000001,
                        0.7000000000000001,
                        0.8,
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        },
        {
            "benchmark_name": "Deco Hop",
            "score": 1.0,
            "optimized_molecules": [
                [
                    "CSCOc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1C(=O)C(C)(C)C",
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                ],
                [
                    "COc1cc2ncnc(Nc3cccc(-n4cccn4)c3)c2cc1C(=O)C(C)(C)C",
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                ],
                [
                    "COc1cc2ncnc(Nc3cccc(-n4ccc(C)n4)c3)c2cc1C(=O)C(C)(C)C",
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                [
                    "COc1cc2ncnc(Nc3ccc4nc(C)n(S(C)(=O)=O)c4c3)c2cc1C(=O)C(C)(C)C",
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                ],
                [
                    "COc1cc2ncnc(Nc3ccc4nc(C)n(CCBr)c4c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "COc1cc2ncnc(Nc3ccc4nc(C)n(CC=CCCl)c4c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "COc1cc2ncnc(Nc3ccc4nc(C)n(C(C)C)c4c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "COc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1CC(C)C",
                    1.0
                ],
                [
                    "COc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1C(OC)C(C)(C)C",
                    1.0
                ],
                [
                    "COc1cc2ncnc(Nc3ccc(C)c(-n4cccn4)c3)c2cc1CC(C)C",
                    1.0
                ],
                [
                    "COc1cc2ncnc(Nc3ccc(C(F)(F)F)c(-n4cccn4)c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "CCOC(=O)c1ccc(Nc2ncnc3cc(OC)c(C(=O)C(C)(C)C)cc23)cc1-n1cccn1",
                    1.0
                ],
                [
                    "CCCc1ccc(Nc2ncnc3cc(OC)c(CC(C)C)cc23)cc1-n1cccn1",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3cccc(-n4cccn4)c3)ncnc2cc1OC",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3cccc(-n4ccc(C)n4)c3)ncnc2cc1OC",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3cccc(-c4cscn4)c3)ncnc2cc1OC",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc4nc(C)n(CCBr)c4c3)ncnc2cc1OC",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc4nc(C)n(CC=C(C)C)c4c3)ncnc2cc1OC",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc(OC)c(-n4cccn4)c3)ncnc2cc1OCC=C(Cl)Cl",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc(OC)c(-n4cccn4)c3)ncnc2cc1OCC",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc(Cl)c(-n4cccn4)c3)ncnc2cc1OCF",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc(Cl)c(-n4cccn4)c3)ncnc2cc1OCCCCl",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc(Cl)c(-n4cccn4)c3)ncnc2cc1OCC=CCl",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc(Cl)c(-n4cccn4)c3)ncnc2cc1OC(=O)CC",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc(CCC)c(-n4cccn4)c3)ncnc2cc1OC",
                    1.0
                ],
                [
                    "CCC=CCn1c(C)nc2ccc(Nc3ncnc4cc(OC)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ],
                [
                    "CCC(C)C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OC)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ],
                [
                    "CCC(C)(C)C(=O)c1cc2c(Nc3cccc(-c4cocn4)c3)ncnc2cc1OC",
                    1.0
                ],
                [
                    "CCC#CCOc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1CC(C)C",
                    1.0
                ],
                [
                    "CC=COc1cc2ncnc(Nc3ccc(OC)c(-n4cccn4)c3)c2cc1C(=O)CCCC",
                    1.0
                ],
                [
                    "CC=COc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1CC(C)C",
                    1.0
                ],
                [
                    "CC=CCn1cnc2ccc(Nc3ncnc4cc(OC)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ],
                [
                    "CC=CCn1c(C)nc2ccc(Nc3ncnc4cc(OC)c(C(=O)CCCC)cc34)cc21",
                    1.0
                ],
                [
                    "CC=CCOc1cc2ncnc(Nc3cccc(-c4cocn4)c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "CC=CCOc1cc2ncnc(Nc3ccc(OC)c(-n4cccn4)c3)c2cc1C(=O)CCCC",
                    1.0
                ],
                [
                    "CC=CCOc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1C(=O)CCCC",
                    1.0
                ],
                [
                    "CC=CCC(C)Cc1cc2c(Nc3ccc(Cl)c(-n4cccn4)c3)ncnc2cc1OC",
                    1.0
                ],
                [
                    "CC=C(CC)Oc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1CC(C)(C)C",
                    1.0
                ],
                [
                    "CC=C(C)COc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1CC(C)C",
                    1.0
                ],
                [
                    "CC=C(C)COc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1C(=O)CCCC",
                    1.0
                ],
                [
                    "CC(Cl)=CCOc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "CC(C)Oc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1CC(C)(C)C",
                    1.0
                ],
                [
                    "CC(C)Cc1cc2c(Nc3ccc(Cl)c(-n4cccn4)c3)ncnc2cc1OI",
                    1.0
                ],
                [
                    "CC(C)Cc1cc2c(Nc3ccc(Cl)c(-n4cccn4)c3)ncnc2cc1OCC=CCl",
                    1.0
                ],
                [
                    "CC(C)Cc1cc2c(Nc3ccc(Cl)c(-n4cccn4)c3)ncnc2cc1OCC#CI",
                    1.0
                ],
                [
                    "CC(C)=CCOc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "CC(C)(C)Cc1cc2c(Nc3ccc(Cl)c(-n4cccn4)c3)ncnc2cc1OCCI",
                    1.0
                ],
                [
                    "CC(C)(C)Cc1cc2c(Nc3ccc(Cl)c(-n4cccn4)c3)ncnc2cc1OCCBr",
                    1.0
                ],
                [
                    "CC(C)(C)Cc1cc2c(Nc3ccc(Cl)c(-n4cccn4)c3)ncnc2cc1OCC=C(Cl)Cl",
                    1.0
                ],
                [
                    "CC(C)(C)C(=O)c1cc2c(Nc3cccc(-c4cocn4)c3)ncnc2cc1OCCI",
                    1.0
                ],
                [
                    "CC(C)(C)C(=O)c1cc2c(Nc3ccc(Cl)c(-n4cccn4)c3)ncnc2cc1OCC=CI",
                    1.0
                ],
                [
                    "CC(C)(C)C(=O)c1cc2c(Nc3ccc(Cl)c(-n4cccn4)c3)ncnc2cc1OCC=CCl",
                    1.0
                ],
                [
                    "CC(C)(C)C(=O)c1cc2c(Nc3ccc(Cl)c(-n4cccn4)c3)ncnc2cc1OCC#CI",
                    1.0
                ],
                [
                    "CC(Br)COc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1CC(C)(C)C",
                    1.0
                ],
                [
                    "CC(=O)Oc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "CC#CCOc1cc2ncnc(Nc3cccc(-c4cocn4)c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "C=CCn1cnc2ccc(Nc3ncnc4cc(OC)c(C(=O)CCCC)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(SCC(=C)C)nc2ccc(Nc3ncnc4cc(OC)c(C(=O)CCCC)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(SCC(=C)C)nc2ccc(Nc3ncnc4cc(OC)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(SC(C)CC)nc2ccc(Nc3ncnc4cc(OC)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(Cl)nc2ccc(Nc3ncnc4cc(OC)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(CI)nc2ccc(Nc3ncnc4cc(OC)c(C(=O)CCCC)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C=C)nc2ccc(Nc3ncnc4cc(OC)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OCCCl)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OCCCBr)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OCCC)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OCCC(=C)C)c(C(=O)CCCC)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OCC=CCl)c(C(=O)CCCC)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OCC=CC)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OCC=C(C)Cl)c(C(=O)CCCC)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OCC=C(C)C)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OCC)c(C(=O)CCCC)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OCC(=C)Cl)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OCC(=C)Br)c(C(=O)CCCC)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OCC#CC)c(C(=O)CCCC)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OCC#CC)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OC)c(C(=O)CCCC)cc34)c(C)c21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OC(C)C(C)C)c(C(=O)CCCC)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2ccc(Nc3ncnc4cc(OC#CC)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCn1c(C)nc2c(I)cc(Nc3ncnc4cc(OC)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ],
                [
                    "C=CCOc1ccc(Nc2ncnc3cc(OC)c(C(=O)CCCC)cc23)cc1-n1cccn1",
                    1.0
                ],
                [
                    "C=CCOc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1CC(C)(C)C",
                    1.0
                ],
                [
                    "C=CCCOc1ccc(Nc2ncnc3cc(OC)c(C(=O)CCCC)cc23)cc1-n1cccn1",
                    1.0
                ],
                [
                    "C=CCCCOc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1C(=O)CCCC",
                    1.0
                ],
                [
                    "C=CCC(C)Cc1cc2c(Nc3ccc(Cl)c(-n4cccn4)c3)ncnc2cc1OC",
                    1.0
                ],
                [
                    "C=CCC(=O)Oc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "C=CC(C)(C)Oc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1CC(C)C",
                    1.0
                ],
                [
                    "C=CC(C)(C)Oc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "C=C(C)COc1ccc(Nc2ncnc3cc(OC)c(C(=O)CCCC)cc23)cc1-n1cccn1",
                    1.0
                ],
                [
                    "C=C(C)COc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1CC(C)C",
                    1.0
                ],
                [
                    "C=C(C)COc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "C=C(C)CCOc1cc2ncnc(Nc3ccc(OC)c(-n4cccn4)c3)c2cc1C(=O)CCCC",
                    1.0
                ],
                [
                    "C=C(C)CCOc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1CC(C)(C)C",
                    1.0
                ],
                [
                    "C=C(Br)COc1cc2ncnc(Nc3ccc(OC)c(-n4cccn4)c3)c2cc1C(=O)CCCC",
                    1.0
                ],
                [
                    "C#CCOc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "C#CCCc1nc2ccc(Nc3ncnc4cc(OC)c(C(=O)C(C)(C)C)cc34)cc2n1CC=C",
                    1.0
                ],
                [
                    "C#CCCOc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1CC(C)(C)C",
                    1.0
                ],
                [
                    "C#CCCOc1cc2ncnc(Nc3ccc(Cl)c(-n4cccn4)c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "C#CCCCc1nc2ccc(Nc3ncnc4cc(OC)c(C(=O)C(C)(C)C)cc34)cc2n1CC=C",
                    1.0
                ],
                [
                    "C#CC=CCn1c(C)nc2ccc(Nc3ncnc4cc(OC)c(C(=O)C(C)(C)C)cc34)cc21",
                    1.0
                ]
            ],
            "execution_time": 11090.30591583252,
            "number_scoring_function_calls": 0,
            "metadata": {
                "top_1": 1.0,
                "top_10": 1.0,
                "top_100": 1.0,
                "internal_similarity_max": 0.92,
                "internal_similarity_mean": 0.4644558983696269,
                "internal_similarity_histogram_density": [
                    [
                        0.1,
                        0.0,
                        1.0759999999999996,
                        2.564000000000001,
                        2.3740000000000006,
                        2.005999999999998,
                        1.1640000000000001,
                        0.55,
                        0.16200000000000003,
                        0.004000000000000001
                    ]
                ],
                "internal_similarity_histogram_bins": [
                    [
                        0.0,
                        0.1,
                        0.2,
                        0.30000000000000004,
                        0.4,
                        0.5,
                        0.6000000000000001,
                        0.7000000000000001,
                        0.8,
                        0.9,
                        1.0
                    ]
                ]
            }
        },
        {
            "benchmark_name": "Scaffold Hop",
            "score": 1.0,
            "optimized_molecules": [
                [
                    "COCC#Cc1nc(Nc2ccc3nc(SC)sc3c2)c2cc(C(=O)C(C)(C)C)c(OCC(C)Br)cc2n1",
                    1.0
                ],
                [
                    "COC(=O)CCC#Cc1nc(Nc2ccc3nc(N(C)C(C)C)sc3c2)c2cc(C(=O)C(C)(C)C)c(OCC(C)Br)cc2n1",
                    1.0
                ],
                [
                    "CCc1nc2ccc(Nc3nc(N(CC)CCCSC)nc4cc(OC(C)CC)c(C(=O)C(C)(C)C)cc34)cc2s1",
                    1.0
                ],
                [
                    "CCc1nc2ccc(Nc3nc(N(CC)CCCS(C)=O)nc4cc(OC(C)CC)c(C(=O)C(C)(C)C)cc34)cc2s1",
                    1.0
                ],
                [
                    "CCc1nc2ccc(Nc3nc(COC)nc4cc(OC(C)CC)c(C(=O)C(C)(C)C)cc34)cc2s1",
                    1.0
                ],
                [
                    "CCc1nc2ccc(Nc3nc(CCl)nc4cc(OC(C)CC)c(OC(C)(C)C)cc34)cc2s1",
                    1.0
                ],
                [
                    "CCc1nc2ccc(Nc3nc(C(C)C)nc4cc(OC(C)CC)c(OC(C)(C)C)cc34)cc2s1",
                    1.0
                ],
                [
                    "CCc1nc2ccc(Nc3nc(-c4ccc(C(C)C)cc4)nc4cc(OC(C)CC)c(C(=O)C(C)(C)C)cc34)cc2s1",
                    1.0
                ],
                [
                    "CCSc1nc2ccc(Nc3nc(N(CC)CC)nc4cc(OCCCCl)c(C(=O)C(C)(C)C)cc34)cc2s1",
                    1.0
                ],
                [
                    "CCSc1nc2ccc(Nc3nc(N(CC)CC)nc4cc(OCCC=CCCCBr)c(CC(C)(C)C)cc34)cc2s1",
                    1.0
                ],
                [
                    "CCSc1nc2ccc(Nc3nc(N(CC)CC)nc4cc(OCCC=CC=O)c(C(=O)C(C)(C)C)cc34)cc2s1",
                    1.0
                ],
                [
                    "CCOc1nc2ccc(Nc3nc(SCCCC=CI)nc4cc(OCC(C)Br)c(C(=O)C(C)(C)C)cc34)cc2s1",
                    1.0
                ],
                [
                    "CCOc1nc2ccc(Nc3nc(C#CCOC)nc4cc(OCC(C)Br)c(C(=O)C(C)(C)C)cc34)cc2s1",
                    1.0
                ],
                [
                    "CCOC(=O)CCSc1nc2ccc(Nc3nc(CCc4ccccc4)nc4cc(OCC(C)Br)c(C(=O)C(C)(C)C)cc34)cc2s1",
                    1.0
                ],
                [
                    "CCOC(=O)CCOc1cc2nc(N(CC)CC)nc(Nc3ccc4nc(CCc5ccccc5)sc4c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "CCOC(=O)CCCOc1cc2nc(N(CC)CC)nc(Nc3ccc4nc(SCC)sc4c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "CCN(CCCOC)c1nc(Nc2ccc3nc(CCc4ccccc4)sc3c2)c2cc(C(=O)C(C)(C)C)c(OCC(C)Br)cc2n1",
                    1.0
                ],
                [
                    "CCN(CCC#N)c1nc(Nc2ccc3nc(N(C)C(C)C)sc3c2)c2cc(C(=O)C(C)(C)C)c(OCC(C)Br)cc2n1",
                    1.0
                ],
                [
                    "CCN(CC)c1nc(Nc2ccc3nc(SC)sc3c2)c2cc(C(=O)C(C)(C)C)c(OCCCC#N)cc2n1",
                    1.0
                ],
                [
                    "CCN(CC)c1nc(Nc2ccc3nc(SC)sc3c2)c2cc(C(=O)C(C)(C)C)c(OCC(C)Br)cc2n1",
                    1.0
                ],
                [
                    "CCN(CC)c1nc(Nc2ccc3nc(OCCC(F)F)sc3c2)c2cc(C(=O)C(C)(C)C)c(OCC(C)Br)cc2n1",
                    1.0
                ],
                [
                    "CCN(CC)c1nc(Nc2ccc3nc(N(C)C(C)C)sc3c2)c2cc(C(=O)C(C)(C)C)c(OC(C)CC(F)(F)F)cc2n1",
                    1.0
                ],
                [
                    "CCN(CC)c1nc(Nc2ccc3nc(I)sc3c2)c2cc(CC(C)C)c(OCCCC(=O)Cl)cc2n1",
                    1.0
                ],
                [
                    "CCCc1nc2ccc(Nc3nc(N(CC)CC)nc4cc(OCCCC(F)(F)F)c(CC(C)(C)C)cc34)cc2s1",
                    1.0
                ],
                [
                    "CCCc1nc(Nc2ccc3nc(SCC(=O)OC)sc3c2)c2cc(C(=O)C(C)(C)C)c(OCC(C)Br)cc2n1",
                    1.0
                ],
                [
                    "CCCc1nc(Nc2ccc3nc(C)sc3c2)c2cc(OC(C)(C)C)c(OC(C)CC)cc2n1",
                    1.0
                ],
                [
                    "CCCSc1cc(Nc2nc(N(CC)CC)nc3cc(OC(C)CC)c(C(=O)C(C)(C)C)cc23)cc2sc(CC)nc12",
                    1.0
                ],
                [
                    "CCCOc1nc(Nc2ccc3nc(C(=O)N(C)C)sc3c2)c2cc(C(=O)C(C)(C)C)c(OCC(C)Br)cc2n1",
                    1.0
                ],
                [
                    "CCCOc1cc2nc(N(CC)CC)nc(Nc3ccc4nc(SCC)sc4c3)c2cc1CC(C)(C)C",
                    1.0
                ],
                [
                    "CCCOc1cc2nc(N(CC)CC)nc(Nc3ccc4nc(OC=CC(=O)OCC)sc4c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "CCCOc1cc2nc(CCCl)nc(Nc3ccc4nc(I)sc4c3)c2cc1CC(C)C",
                    1.0
                ],
                [
                    "CCCOc1c(C(=O)C(C)(C)C)c(OCC(C)Br)cc2nc(N(CC)CC)nc(Nc3ccc4nc(N(C)C)sc4c3)c12",
                    1.0
                ],
                [
                    "CCCOCCCOc1cc2nc(N(CC)CC)nc(Nc3ccc4nc(N(C)C)sc4c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "CCCN(CC)c1nc(Nc2ccc3nc(N(C(C)C)C(C)C)sc3c2)c2cc(CC(C)C)c(OCCCCl)cc2n1",
                    1.0
                ],
                [
                    "CCCCS(=O)(=O)c1cc2c(Nc3ccc4nc(Sc5ccccc5)sc4c3)nc(N(CC)CC)nc2cc1OCCC",
                    1.0
                ],
                [
                    "CCCCS(=O)(=O)c1cc2c(Nc3ccc4nc(N(CC)C(C)=O)sc4c3)nc(Br)nc2cc1OCCC",
                    1.0
                ],
                [
                    "CCCCS(=O)(=O)c1cc2c(Nc3ccc4nc(C#Cc5ccccc5)sc4c3)nc(C#CCOC)nc2cc1OCCC",
                    1.0
                ],
                [
                    "CCCCS(=O)(=O)c1cc2c(Nc3ccc4nc(C#Cc5ccccc5)sc4c3)nc(C#CCCC(=O)OC)nc2cc1OCCC",
                    1.0
                ],
                [
                    "CCCCOc1cc2c(Nc3ccc4nc(CCCCl)sc4c3)nc(CCC)nc2cc1OC(C)CC",
                    1.0
                ],
                [
                    "CCCCOc1cc2c(Nc3ccc4nc(CCC)sc4c3)nc(CCC)nc2cc1OCCCCl",
                    1.0
                ],
                [
                    "CCCCOc1cc2c(Nc3ccc4nc(CCC)sc4c3)nc(CC(=O)OCC)nc2cc1OCCC",
                    1.0
                ],
                [
                    "CCCCOc1cc2c(Nc3ccc4nc(CC)sc4c3)nc(CC(=O)OC)nc2cc1OC(C)CC",
                    1.0
                ],
                [
                    "CCCCOc1cc2c(Nc3ccc4nc(Br)sc4c3)nc(CC(F)(F)F)nc2cc1OCC(C)Br",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc4nc(N(C)C)sc4c3)nc(N(CC)CC)nc2cc1OCCCO[N+](=O)[O-]",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc4nc(N(C)C)sc4c3)nc(N(CC)CC)nc2cc1OC(C)CC(F)(F)F",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc4nc(CC)sc4c3C)nc(N(CC)CC)nc2cc1OCCC",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc4nc(C=C(C#N)C#N)sc4c3)nc(N(CC)CC)nc2cc1OC(C)CC",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc4nc(C(C#N)=C(C)C)sc4c3)nc(N(CC)CCS(=O)CC)nc2cc1OC(C)CC",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc4nc(C(C#N)=C(C)C)sc4c3)nc(N(CC)CC)nc2cc1OCCC=CCCl",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc4nc(C(C#N)=C(C)C)sc4c3)nc(N(CC)CC)nc2cc1OCCC=CC#CBr",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc4nc(C#Cc5ccccc5)sc4c3)nc(N(CC)CC)nc2cc1OC(C)CC",
                    1.0
                ],
                [
                    "CCCCC(=O)c1cc2c(Nc3ccc4nc(C#CCCC(C)=O)sc4c3)nc(N(CC)CC)nc2cc1OCCC",
                    1.0
                ],
                [
                    "CCCC#Cc1nc(Nc2ccc3nc(SC(C)C(=O)OC)sc3c2)c2cc(C(=O)C(C)(C)C)c(OCC(C)Br)cc2n1",
                    1.0
                ],
                [
                    "CCC=CCCCOc1cc2nc(C(C)C)nc(Nc3ccc4nc(CCC)sc4c3)c2cc1OC(C)(C)C",
                    1.0
                ],
                [
                    "CCC(CC)c1cc2c(Nc3ccc4nc(I)sc4c3)nc(N(CC)CC)nc2cc1OCCCOCCCl",
                    1.0
                ],
                [
                    "CCC#CCCOc1cc2nc(N(CC)CC)nc(Nc3ccc4nc(SC(=O)OC)sc4c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "CCC#CCCOc1cc2nc(CS(C)(=O)=O)nc(Nc3ccc4nc(CC)sc4c3)c2cc1OC(C)(C)C",
                    1.0
                ],
                [
                    "CC=CCc1nc(Nc2ccc3nc(CC)sc3c2)c2cc(OCCCC)c(OC(C)CC)cc2n1",
                    1.0
                ],
                [
                    "CC=C(CC)Oc1cc2nc(N(CC)CC)nc(Nc3ccc4nc(SCC)sc4c3)c2cc1CC(C)(C)C",
                    1.0
                ],
                [
                    "CC(Br)COc1cc2nc(C(Cl)(Cl)Cl)nc(Nc3ccc4nc(N(C)C)sc4c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "C=CCc1nc(Nc2ccc3nc(CC)sc3c2)c2cc(OCCCC)c(OCC(C)Br)cc2n1",
                    1.0
                ],
                [
                    "C=CCc1nc(Nc2ccc3nc(CC)sc3c2)c2cc(CC(C)(C)C)c(OCCC)cc2n1",
                    1.0
                ],
                [
                    "C=CCSc1nc2ccc(Nc3nc(N(CC)CCCCl)nc4cc(OCCCCl)c(C(=O)CCCC)cc34)cc2s1",
                    1.0
                ],
                [
                    "C=CCSc1nc2ccc(Nc3nc(N(CC)CC)nc4cc(OCCCOC(=O)C=C)c(C(=O)CCCC)cc34)cc2s1",
                    1.0
                ],
                [
                    "C=CCOCCc1nc2ccc(Nc3nc(N(CC)CC)nc4cc(OCCC)c(C(=O)CCCC)cc34)cc2s1",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(SCCC(=O)OCC)nc(Nc3ccc4nc(SCC)sc4c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(SC)nc(Nc3ccc4ncsc4c3)c2cc1OC(C)(C)C",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(N(CC)CC)nc(Nc3ccc4nc(SCF)sc4c3)c2cc1C(=O)CCCC",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(N(CC)CC)nc(Nc3ccc4nc(SCCCBr)sc4c3)c2cc1C(=O)CCCC",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(N(CC)CC)nc(Nc3ccc4nc(SCCC=C(C)C)sc4c3)c2cc1CC(C)(C)C",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(N(CC)CC)nc(Nc3ccc4nc(N(CC)C(C)=O)sc4c3)c2cc1C(=O)C(C)(C)C",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(N(CC)CC)nc(Nc3ccc4nc(CCOC)sc4c3)c2cc1CC(C)(C)C",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(N(CC)CC)nc(Nc3ccc4nc(CCN(C)[N+](=O)[O-])sc4c3)c2cc1CC(C)(C)C",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(N(CC)CC)nc(Nc3ccc4nc(CC(C)Br)sc4c3)c2cc1CC(C)(C)C",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(N(C)CC)nc(Nc3ccc4nc(SCC)sc4c3)c2cc1C(=O)CCCC",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(N(C)CC)nc(Nc3ccc4nc(CCC)sc4c3)c2cc1CC(C)(C)C",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(C[N-][N+]#N)nc(Nc3ccc4nc(SCC)sc4c3)c2cc1C(=O)CCCC",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(CS(=O)(=O)C(C)C)nc(Nc3ccc4nc(CCC)sc4c3)c2cc1CC(C)(C)C",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(CCCl)nc(Nc3ccc4nc(CCC)sc4c3)c2cc1OCCCC",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(CC(=O)OCC)nc(Nc3ccc4nc(Cl)sc4c3)c2cc1OC(C)(C)C",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(C=C(C)C)nc(Nc3ccc4nc(CCCl)sc4c3)c2cc1OC(C)(C)C",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(C(C)CC)nc(Nc3ccc4nc(C)sc4c3)c2cc1OC(C)(C)C",
                    1.0
                ],
                [
                    "C=CCCOc1cc2nc(C(C)C)nc(Nc3ccc4nc(CCCl)sc4c3)c2cc1OC(C)(C)C",
                    1.0
                ],
                [
                    "C=CCCOc1c(CC(C)(C)C)cc2c(Nc3ccc4nc(CCC)sc4c3)nc(N(CC)CC)nc2c1Br",
                    1.0
                ],
                [
                    "C=CCCN(CC)c1nc(Nc2ccc3nc(SC)sc3c2)c2cc(C(=O)CCCC)c(OCC(C)Br)cc2n1",
                    1.0
                ],
                [
                    "C=CCCCOc1cc2nc(N(CC)CC)nc(Nc3ccc4nc(I)sc4c3)c2cc1C(CC)CC",
                    1.0
                ],
                [
                    "C=CCCCOc1cc2nc(C(C)C)nc(Nc3ccc4nc(CCC)sc4c3)c2cc1OC(C)(C)C",
                    1.0
                ],
                [
                    "C=CC=CCCOC(=O)CCSc1nc2ccc(Nc3nc(N(CC)CC)nc4cc(OCC(C)Br)c(C(=O)C(C)(C)C)cc34)cc2s1",
                    1.0
                ],
                [
                    "C=CC#Cc1nc2ccc(Nc3nc(Br)nc4cc(OCCC)c(OC(C)(C)C)cc34)cc2s1",
                    1.0
                ],
                [
                    "C=C(CCC)CCOc1cc2nc(N(CC)CC)nc(Nc3ccc4nc(C(C#N)=C(C)C)sc4c3)c2cc1C(=O)CCCC",
                    1.0
                ],
                [
                    "C=C(CC)COc1cc2nc(OC(C)CC)nc(Nc3ccc4nc(I)sc4c3)c2cc1CC(C)COC",
                    1.0
                ],
                [
                    "C=C(CC)COc1cc2nc(N(C)CC)nc(Nc3ccc4nc(I)sc4c3)c2cc1CC(C)COC",
                    1.0
                ],
                [
                    "C=C(CC)COc1cc2nc(C=C(C)C)nc(Nc3ccc4nc(CCC)sc4c3)c2cc1OC(C)(C)C",
                    1.0
                ],
                [
                    "C=C(C)CCOc1cc2nc(C#CC)nc(Nc3ccc4nc(CC)sc4c3)c2cc1OC(C)(C)C",
                    1.0
                ],
                [
                    "C=C(C)C#Cc1nc(Nc2ccc3nc(CCCC(=C)CBr)sc3c2)c2cc(OC(C)(C)C)c(OCCC)cc2n1",
                    1.0
                ],
                [
                    "C=C(C)C#Cc1nc(Nc2ccc3nc(CCC)sc3c2)c2cc(OC(C)(C)C)c(OCCC(=C)C)cc2n1",
                    1.0
                ],
                [
                    "C#CCSc1nc2ccc(Nc3nc(N(CC)CC)nc4cc(OCCC=C)c(CC(C)C)cc34)cc2s1",
                    1.0
                ],
                [
                    "C#CCCCc1nc2ccc(Nc3nc(CC)nc4cc(OC(C)CC)c(OCCCC)cc34)cc2s1",
                    1.0
                ],
                [
                    "C#CCCCC#Cc1nc(Nc2ccc3nc(CCCl)sc3c2)c2cc(OC(C)(C)C)c(OCCC)cc2n1",
                    1.0
                ],
                [
                    "C#CC(C)=CCOC(=O)C=COc1nc2ccc(Nc3nc(N(CC)CC)nc4cc(OCC(C)Br)c(C(=O)C(C)(C)C)cc34)cc2s1",
                    1.0
                ]
            ],
            "execution_time": 18378.994392633438,
            "number_scoring_function_calls": 0,
            "metadata": {
                "top_1": 1.0,
                "top_10": 1.0,
                "top_100": 1.0,
                "internal_similarity_max": 0.8533333333333334,
                "internal_similarity_mean": 0.4078926824882992,
                "internal_similarity_histogram_density": [
                    [
                        0.1,
                        0.0,
                        0.5759999999999998,
                        4.764000000000001,
                        2.7840000000000007,
                        1.275999999999999,
                        0.38400000000000006,
                        0.08800000000000002,
                        0.028000000000000004,
                        0.0
                    ]
                ],
                "internal_similarity_histogram_bins": [
                    [
                        0.0,
                        0.1,
                        0.2,
                        0.30000000000000004,
                        0.4,
                        0.5,
                        0.6000000000000001,
                        0.7000000000000001,
                        0.8,
                        0.9,
                        1.0
                    ]
                ]
            }
        }
    ]
}