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"CC(C)(C)c1cc(N)n(-c2cccc(O)c2)n1.COCCOc1cccc(CBr)c1", "CCOC(=O)c1cc(C(C)(C)C)nn1-c1cccc(OCCOC)c1.N", "CCOC(=O)OC(=O)C(C)(C)C.COCCOc1cccc(-n2nc(C(C)(C)C)cc2N)c1", "CCOC(=O)OC(C)(C)C.COCCOc1cccc(-n2nc(C(C)(C)C)cc2N)c1", "CC(C)(C)c1cc(N)n[nH]1.COCCOc1cccc(-n2nc(C(C)(C)C)cc2[N+](=O)[O-])c1", "C=C(C)c1cc(C(C)(C)C)nn1-c1cccc(OCCOC)c1", "CC(C)(C)c1cc(N)nn1-c1cccc(O)c1.COCCCl", "CCOC(=O)C(C)(C)c1cc(N)n(-c2cccc(OCCOC)c2)n1", "CC(C)(C)c1cc(N)nn1.COCCOc1cccc(-n2nc(C(C)(C)C)cc2[N+](=O)[O-])c1", "CCOC(=O)c1cccc(-n2nc(C(C)(C)C)cc2N)c1.COCCO"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "892": {"prediction": ["CC1(C)OB(c2cnco2)OC1(C)C.O=C(O)c1cc(F)c(Br)c(F)c1", "CCOC(=O)c1cc(F)c(-c2cnco2)c(F)c1", "CC1(C)OB(c2cnco2)OC1(C)C.O=C(O)c1cc(F)c(I)c(F)c1", "CC1(C)OB(c2cnco2)OC1(C)C.O=C(O)c1cc(F)c(F)c(F)c1", "CC1(C)OB(c2cnco2)OC1(C)C.O=C(O)c1cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c1", "CC(C)(C)OC(=O)c1cc(F)c(-c2cnco2)c(F)c1", "O=C(O)c1cc(F)c(-c2cnco2)c(F)c1", "CC1(C)OB(c2cnco2)OC1(C)C.O=C(O)c1cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c1", "COC(=O)c1cc(F)c(-c2cnco2)c(F)c1", "NC=O.O=C(O)c1cc(F)c(-c2cnco2)c(F)c1", "CC1(C)OB(c2cnco2)OC1(C)C.O=C(O)c1cc(F)c([N+](=O)[O-])c(F)c1", "O=C(O)c1cc(F)c(Cl)c(F)c1.c1cocn1", "O=C(O)c1cc(F)c(Cl)c(F)c1.c1cnco1", "CC1(C)OB(c2cnco2)OC1(C)C.O=C(O)c1cc(F)c([Mg+])c(F)c1", "CC1(C)OB(c2cnco2)OC1(C)C.O=C(O)c1cc(F)c(S(=O)(=O)Cl)c(F)c1", "CCCC[Sn](CCCC)(CCCC)c1cnco1.O=C(O)c1cc(F)c(Br)c(F)c1", "CC1(C)OB(c2cnco2)OC1(C)C.O=C(O)c1cc(F)c(-c2cnco2)c(F)c1", "C1COCCN1.O=C(O)c1cc(F)c(-c2cnco2)c(F)c1", "CC(C)OB(OC(C)C)c1cnco1.O=C(O)c1cc(F)c(Br)c(F)c1", "Nc1cc(C(=O)O)cc(F)c1.O=C(O)c1cnco1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "896": {"prediction": ["C=C(C)B1OC(C)(C)C(C)(C)O1.COC(=O)c1ncc(N2CCOCC2)nc1Br", "C=C(C)[Sn](CCCC)(CCCC)CCCC.COC(=O)c1ncc(N2CCOCC2)nc1Br", "C=C(C)Br.COC(=O)c1ncc(N2CCOCC2)nc1Cl", "C=C(C)[Mg+].COC(=O)c1ncc(N2CCOCC2)nc1Cl", "C=C(C)Br.COC(=O)c1ncc(N2CCOCC2)nc1N", "C=C(C)[Mg+].COC(=O)c1ncc(N2CCOCC2)nc1Br", "C=C(C)Br.COC(=O)c1ncc(N2CCOCC2)nc1Br", "C=C(C)B1OC(C)(C)C(C)(C)O1.COC(=O)c1ncc(N2CCOCC2)nc1Cl", "C=C(C)Br.COC(=O)c1ncc(N2CCOCC2)nc1O", "C1COCCN1.C=C(C)c1nc(Cl)cnc1C(=O)OC", "C=C(C)[C@H](O)C(=O)OC.COC(=O)c1ncc(N2CCOCC2)nc1Br", "C=C(C)B1OC(C)(C)C(C)(C)O1.COC(=O)c1ncc(Br)nc1N1CCOCC1", "C=C(C)I.COC(=O)c1ncc(N2CCOCC2)nc1Cl", "C=C(C)B(O)O.COC(=O)c1ncc(N2CCOCC2)nc1Br", "C=C(C)[Cu].COC(=O)c1ncc(N2CCOCC2)nc1Cl", "C=C(C)B1OC(C)(C)C(C)(C)O1.COC(=O)c1ncc(Br)nc1C(=O)OC", "C=C(C)B1OB(C)OB(C)O1.COC(=O)c1ncc(N2CCOCC2)nc1Br", "C=C(C)[C@H](O)C(=O)OC.COC(=O)c1ncc(N2CCOCC2)nc1Cl", "C=C(C)[Cu].COC(=O)c1ncc(N2CCOCC2)nc1Br", "C=C(C)B1OB(C)OC(C)(C)C(C)(C)O1.COC(=O)c1ncc(N2CCOCC2)nc1Br"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "900": {"prediction": ["CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C4=CCNCC4)o3)o2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C4=CCNCC4)o3)nc2-c2ccc(C3=CCC(N)CC3)cc2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C4=CCNCC4)s3)o2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(NC(=O)OC(C)(C)C)cc3-c3ccc(C4=CCC(N)CC4)cc3)o2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C4=CCC(N)CC4)o3)o2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C4=CCC(N)CC4)o3)cn2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C4=CCNCC4)nc3NC(=O)OC(C)(C)C)o2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C4=CCNCC4)o3)cc2-c2cnc(C3=CCC(N)CC3)cc2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C4=CCNCC4)o3)cn2-c2ccc(C3=CCC(N)CC3)cc2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(C3=CCNCC3)o2)cc1)Cc1ccc(-c2nnc(C3=CCC(N)CC3)o2)cc1", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C4=CCNCC4)o3)cn2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C6=CCNCC4)s3)o2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C4=CCC(N)CC4)o3)nc2-c2ccnc(C3=CCC(N)CC3)c2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C4=CCC(N)CC4)s3)o2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C6=CCNCC4)o3)o2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C4=CCNCC4)s3)nc2-c2ccc(C3=CCC(N)CC3)cc2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C4=CCNCC4)o3)nc2-c2ccc(C=O)cc2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C4=CCNCC4)o3)nc2-c2cnc(C3=CCC(N)CC3)cc2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C4=CCNCC4)nc3-c3ccc(CNC(=O)OC(C)(C)C)cc3)o2)cc1)C(=O)OC(C)(C)C", "CCC(=O)Cl.CN(Cc1ccc(-c2nnc(-c3nnc(C4=CCC(N)CC4)o3)nc2-c2cnc(C3=CCC(N)CC3)cc2)cc1)C(=O)OC(C)(C)C"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "904": {"prediction": ["CC(C)(C)[Si](C)(C)OCC1(C)CCSc2nnc(C3(c4ccc(B(O)O)cc4)CC3)n2)C1.Cn1cc(Br)cn1", "CC(C)(C)[Si](C)(C)OCC1(C)CCSc2nnc(C3(c4ccc(B(O)O)cc4)CC3)n21.Cn1cc(Br)cn1", "CC(C)(C)[Si](C)(C)OCC1(C)CCSC1.Cn1cc(-c2ccc(C3(c4nnc5n4CCSC(C)(C)C)CC3)cc2)cn1", 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"COc1ccc(Cc2cc([C@@]3(OC(C)=O)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)c(F)c1F.Oc1ccc(CBr)cc1", "COc1ccc(Cc2cc([C@@]34OC[C@H](C(C)=O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)c(F)c1F.Oc1ccccc1", "COc1ccc(Cc2cc([C@@]34OC[C@H](C(C)=O)[C@@](O)(OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2Cl)c(F)c1F.OCc1ccccc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1996": {"prediction": ["Cc1ccc(C(=O)OC(C)(C)C)cc1.O=C1CCC(=O)N1Br", "C=C(C)C.O=C(O)c1ccc(CBr)cc1", "CC(C)(C)OC(=O)c1ccc(C)cc1.O=C1CCC(=O)N1Br", "CC(C)(C)OC(=O)c1ccc(CBr)cc1.O=C1CCC(=O)N1Br", "CC(C)(C)O.O=C(O)c1ccc(CBr)cc1", "C=CC(=O)OC(C)(C)C.O=C1CCC(=O)N1Br", "BrC(Br)(Br)Br.CC(C)(C)OC(=O)c1ccc(CO)cc1", "CC(C)(C)OC(=O)c1ccc(CN)cc1.O=C1CCC(=O)N1Br", "COC(=O)c1ccc(C(=O)OC(C)(C)C)cc1.O=C1CCC(=O)N1Br", "Cc1ccc(C(=O)OC(C)(C)C)cc1.O=C1CCC(=O)N1", "C1CC(C(=O)OC(C)(C)C)CC1.O=C1CCC(=O)N1Br", "C1CCC(C(=O)OC(C)(C)C)CC1.O=C1CCC(=O)N1Br", "CC(C)(C)OC(=O)c1ccc(C(=O)O)cc1.O=C1CCC(=O)N1Br", "Cc1ccc(C(=O)OC(C)(C)C)cc1.O=C1CCC(=O)N11Br", "C)(C)(C)OC(=O)c1ccc(CBr)cc1.O=C1CCC(=O)N1Br", "C#Cc1ccc(C(=O)OC(C)(C)C)cc1.O=C1CCC(=O)N1Br", "C=CC(=O)OC(C)(C)C.O=C1CCC(C(=O)O)N1Br", "C)(C)(C)OC(=O)c1ccc(C)cc1.O=C1CCC(=O)N1Br", "C=Cc1ccc(C(=O)OC(C)(C)C)cc1.O=C1CCC(=O)N1Br", "CC(C)(C)OC(=O)c1ccc(CO)cc1.O=C1CCC(=O)N1Br"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2000": {"prediction": ["Clc1ccc2c3ccccc3n(-c3ccccc3)c2c1", "Clc1ccc2c3ccccc3nc2c1.OB(O)c1ccccc1", "Clc1ccc2c3ccccc3c(Cl)c2c1.OB(O)c1ccccc1", "Clc1ccc2c(Cl)ccc3ccccc3nc2c1.OB(O)c1ccccc1", "Clc1ccc2c3ccccc3n(Cl)c2c1.OB(O)c1ccccc1", "Clc1ccc2c3ccccc3[nH]c2c1.OB(O)c1ccccc1", "Clc1ccc2c3ccccc3c(Cl)c2c1.Ic1ccccc1", "Clc1ccc2c3ccccc3n(-c3ccccc3)c2c1Cl", "Clc1ccc2c(Cl)c3ccccc3nc2c1.OB(O)c1ccccc1", "Clc1ccc2c3ccccc3n(-c3ccccc3)c2c1.OB(O)c1ccccc1", "Clc1ccc2c(Cl)cc3ccccc3n(-c3ccccc3)c2c1", "Clc1ccc2c(Cl)c3ccccc3n(-c3ccccc3)c2c1", 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"Cc1nc2ccc(Br)cc2n1C.O=c1cc(OCc2ccc(F)cc2)ccn1-c1ccc(O)cc1", "Cc1nc2ccc([S@](=O)[O-])cc2n1C.O=c1cc(OCc2ccc(F)cc2)cc[nH]1", "Cc1nc2ccc(-n3ccc(O)cc3=O)cc2[nH]1.OCc1ccc(F)cc1)cBr", "Cc1nc2ccc(B(O)O)cc2n1C.O=c1cc(OCc2ccc(F)cc2)ccn1-c1ccc(Br)cn1", "Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1C.O=c1cc(OCc2ccc(F)cc2)cc[nH]1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "4956": {"prediction": ["CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CSCc1nc2cc(-c3c[nH]c4cc(F)ccc34)ccc2o1", "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CSCCc1nc2cc(-c3c[nH]c4cc(F)ccc34)ccc2o1", "CSCCc1nc2cc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)ccc2o1.O=C(OO)c1cccc(Cl)c1", "CSCc1nc2cc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)ccc2o1.C[Mg+]", "CSCCc1nc2cc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)ccc2o1.C[Mg+]", "CC(C)(C)OC(=O)n1cc(-c2ccc3c(Br)nc(CCOS(C)(=O)=O)oc3c2)c2ccc(F)cc21.C[S-]", "CSCc1nc2cc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)ccc2o1.C[S-]", "CSCCc1nc2cc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)ccc2o1", 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"CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc([Sn](C)(C)C)cc2)C1.Clc1cccnc1Br", "CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Nc3ncccc3Cl)cc2)C1.Sc1cccnc1Cl", "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Clc1cccnc1Nc1ccc([C@H]2CNCCO2)cc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "4964": {"prediction": ["CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)O)nc2CC2CCCCC2)cc1C(F)(F)F.NC1CCOCC1", "CC(C)(C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.O=C(NC1CCOCC1)c1nc(CC2CCCCC2)c(Br)s1", "CC(C)(C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.O=C(NC1CCOCC1)c1nc(CBr)c(CC2CCCCC2)s1", "CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)O)nc2Cc2ccccc2)cc1C(F)(F)F.NC1CCOCC1", "CC(C)(C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.O=C(NC1CCOCC1)c1nc(CBr)c(OCC2CCCCC2)n1", "CC(C)(C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.O=C(NC1CCOCC1)c1nc(C(F)(F)F)c(Br)s1", "CC(C)(C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.O=C(NC1CCOCC1)c1nc(-c2ccc(Br)c(C(F)(F)F)c2)s1", "CC(C)(C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.O=C(NC1CCOCC1)c1nc(C(F)(F)F)c(OCC2CCCCC2)s1", "CC(C)(C)NS(=O)(=O)c1ccc(-c2oc(C(=O)O)nc2CC2CCCCC2)cc1C(F)(F)F.NC1CCOCC1", "CC(C)(C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.O=C(NC1CCOCC1)c1nc(CBr)c(CC2CCCCC2)n1", "CC(C)(C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.O=C(NC1CCOCC1)c1nc(CBr)c(CC2CCCCC2)o1", "CC(C)(C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.O=C(NC1CCOCC1)c1nc(CBr)c(OCC2CCCCC2)s1", "CC(C)(C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.O=C(NC1CCOCC1)c1nc(C(F)(F)F)c(-c2ccccc2)s1", "COC(=O)c1nc(-c2ccc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c2)c(CC2CCCCC2)s1.NC1CCOCC1", "CC(C)(C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.O=C(NC1CCOCC1)c1nc(C(F)(F)F)c(OCC2CCCCC2)n1", "C1COCCN1.CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)O)nc2CC2CCCCC2)cc1C(F)(F)F", "CC(C)(C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F.O=C(NC1CCOCC1)c1nc(C2CCCCC2)c(Br)s1", 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"COc1cc(F)ccc1B(O)O.CNc1cc(Cl)ncn1", "COc1cc(F)ccc1[Mg+].Nc1cc(Cl)ncn1", "COc1cc(F)ccc1C(=O)O.Nc1cc(N)ncn1", "COc1cc(F)ccc1B(O)O.[NH4+]c1cc(Cl)ncn1", "COc1cc(F)ccc1B(O)O.Nc1ccnc(Cl)c1", "COc1cc(F)ccc1B1OC(C)(C)C(C)(C)O1.Nc1cc(Cl)ncn1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "5208": {"prediction": ["Fc1ccc(C(=S)CBr)cc1.NC(=S)Nc1ccccc1C(F)(F)F", "NC(=S)Nc1ccccc1C(F)(F)F.O=C(CBr)c1ccc(F)cc1", "Fc1ccc(-c2csc(Br)n2)cc1.NC(=S)Nc1ccccc1C(F)(F)F", "Fc1ccc(-c2csc(Br)n2)cc1.Nc1ccccc1C(F)(F)F", "FC(F)(F)c1ccccc1NC(=S)Nc1ccc(F)cc1.O=C(CBr)c1ccc(F)cc1", "Fc1ccc(C(=O)CBr)cc1.NC(=S)Nc1ccccc1C(F)(F)F", "FC(F)(F)c1ccccc1NC(=S)Nc1ccccc1C(F)(F)F", "Fc1ccc(C(=NNC(=S)Nc2ccccc2C(F)(F)F)cc1", "Fc1ccc(C(=N)CBr)cc1.NC(=S)Nc1ccccc1C(F)(F)F", "Fc1ccc(-c2csc(Nc3ccccc3C(F)(F)F)n2)cc1", "FC(F)(F)c1ccccc1NC(=S)Nc1ccccc1C(F)(F)F.OB(O)c1ccc(F)cc1", "Fc1ccc(C(F)CBr)cc1.NC(=S)Nc1ccccc1C(F)(F)F", "FC(F)(F)c1ccccc1Nc1nc(Cl)cs1.NC(=S)c1ccc(F)cc1", "Fc1ccc(C(=CBr)CBr)cc1.NC(=S)Nc1ccccc1C(F)(F)F", "FC(F)(F)c1ccccc1NC(=S)Nc1ccc(F)cc1.O=C(CBr)c1ccccc1", "Fc1ccc(-c2csc(Cl)n2)cc1.NC(=S)Nc1ccccc1C(F)(F)F", "FC(F)(F)c1ccccc1NC(=S)Nc1ccc(F)cc1.OB(O)c1ccc(F)cc1", "Fc1ccc(C(=NC(=S)Nc2ccccc2C(F)(F)F)cc1", "Fc1ccc(C(=NNC(=S)Nc2ccccc2C(F)(F)F)cc1)c1ccc(F)cc1", "FC(F)(F)c1ccccc1NC(=S)Nc1ccccc1C(F)(F)F.O=C(CBr)c1ccc(F)cc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "5212": {"prediction": ["C=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.Nc1ccc(N2CCOCC2)c(F)c1", "C=CC(=O)Cl.Nc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.Nc1ccc(N2CCOCC2)c(F)c1", "C=CC(=O)Cl.Nc1cccc(-c2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc3c2cnn3C2CCCCO2)c1", "C=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2nnn3C2CCCCO2)c1.Nc1ccc(N2CCOCC2)c(F)c1", "C=CC(=O)Nc1cccc(B(O)O)c1.Fc1cc(N2CCOCC2)ccc1Nc1nc(Cl)nc2c1cnn2C1CCCCO1", "C=CC(=O)Nc1cccc(B(O)O)c1.Fc1cc(Nc2nc(Cl)c3nnn(C4CCCCO4)c3n2)ccc1N1CCOCC1", "C=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.Cc1cc(N)ccc1N1CCOCC1", "C=CC(=O)O.Nc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.Nc1ccc(N2CCOCC2)c(F)c1", "C=CC(=O)Nc1cccc(B(O)O)c1.Clc1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc2c1cnn2C1CCCCO1", "C=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2cn[n+]3C2CCCCO2)c1.Nc1ccc(N2CCOCC2)c(F)c1", "C=CC(=O)Nc1cccc(-c2nc(Cl)nc3cnn(C4CCCCO4)c23)c1.Nc1ccc(N2CCOCC2)c(F)c1", "C=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.Fc1cc(N)ccc1N1CCOCC1", "C=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.Nc1ccc(F)c(F)c1", "C=CC(=O)Nc1cccc(B(O)O)c1.Fc1cc(Nc2nc(Cl)nc3c2cnn3C2CCCCO2)ccc1Nc1ccc(N2CCOCC2)c(F)c1", "C=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.Fc1cc(N2CCOCC2)ccc1N1CCOCC1", "C=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.Nc1ccc(C2CCOCC2)c(F)c1", "C=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2cnn3C2CC=CO2)c1.Nc1ccc(N2CCOCC2)c(F)c1", "C=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.Nc1ccc(N2CCOCC1)c(F)c1", "C=CC(=O)Nc1cccc(-c2nc(Cl)cc3c2cnn3C2CCCCO2)c1.Nc1ccc(N2CCOCC2)c(F)c1", "C=CC(=O)Nc1cccc(B(O)O)c1.Fc1cc(Nc2nc(Cl)nc3c2cnn3C2CCCCO2)ccc1N1CCOCC1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "5216": {"prediction": ["C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)SCC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)CCSC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)CCS2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)-c1ccsc1CSC2", "C[C@H]1COCCN1.Clc1nc(Cl)nc2c1SCC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)-c1ccsc1CSCC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)sCC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)SCC4", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)CSCC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)-c1ccsc1SCC2", "C[C@H]1COCCN1.Clc1nc(Cl)2c(n1)SCC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)OCC2", "C[C@H]1COCCN1c1nc(Cl)nc2c1SCC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(s1)CCS2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)-c1ccsc1CCS2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)-c1nccs1", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)CCSCC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(s1)CCSC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)-c1ccoc1CSC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)-c1ccsc1CS2"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "5220": {"prediction": 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"Cc1ccc(B(O)O)cc1.O=S(=O)(Nc1cncc(Br)c1)c1cc(Cl)ccc1OC(F)(F)F", "COc1ccc(B(O)O)cc1.O=S(=O)(Nc1cncc(Br)c1)c1cc(OC(F)(F)F)ccc1OC(F)(F)F", "COc1ccc(B(O)O)cc1.O=S(=O)(Nc1cncc(Br)c1OC(F)(F)F)c1ccc(Cl)cc1", "COc1ccc(B(O)O)cc1.O=S(=O)(Nc1cncc(Br)c1)c1cc(Cl)ccc1OCC(F)(F)F", "COc1ccc(B(O)O)cc1.O=S(=O)(Nc1cncnc1Br)c1cc(Cl)ccc1OC(F)(F)F", "COc1ccc(B(O)O)cc1.O=S(=O)(Nc1cncnc1Cl)c1cc(Cl)ccc1OC(F)(F)F", "CN(C)S(=O)(=O)c1cc(Cl)ccc1OC(F)(F)F.COc1ccc(-c2cncc(Br)c2)cc1", "COc1ccc([Sn](C)(C)C)cc1.O=S(=O)(Nc1cncc(Br)c1)c1cc(Cl)ccc1OC(F)(F)F", "CN(C)S(=O)(=O)c1cc(Cl)ccc1OC(F)(F)F.COc1ccc(B(O)O)cc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1202": {"prediction": ["CNOC.O=C(O)c1ccc(O)cn1", "CON(C)C(=O)c1ccc(OCc2ccccc2)cn1", "CNOC.O=C(O)c1ccc(O)nc1", "CCOC(=O)c1ccc(O)cn1.CNOC", "CNOC", "CONC.O=C(O)c1ccc(O)cn1", "CCOC(=O)c1ccc(OC)cn1.CNOC", "CNC.O=C(O)c1ccc(O)cn1", "CNOC.O=C(O)c1ccc(OO)cn1", "CCOC(=O)c1ccc(OC)nc1.CNOC", "CNNC.O=C(O)c1ccc(O)cn1", "CON(C)C(=O)c1ccc(OC)nc1", "CNOC.O=C(O)c1ccc(O", "CON(C)C(=O)c1ccc(OC(C)=O)cn1", "CNOC.O=C(O)c1ccc(OCc2ccccc2)cn1", "CCOC(=O)c1ccc(OCOC)cn1.CNOC", "CNOC.COC(=O)c1ccc(O)cn1", "CNOC.O=C(OC)c1ccc(O)cn1", "CNOC.OC(O)c1ccc(O)cn1", "CNOC.O=C(O)c1ccc(O)cc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1206": {"prediction": ["CS(C)(=O)=Nc1ccc2c(c1)CNC2.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(Br)cc3)nc21", "CS(C)(=O)=Nc1ccc2c(n1)CNC2.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(Br)cc3)nc21", "CS(C)(=O)=Nc1ccc2c(c1)CNC2.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(F)cc3)nc21", "CS(C)(=O)=Nc1ccc2c(c1)CNC2.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(=O)cc3)nc21", "CS(C)(=O)=Nc1ccc2c(CCl)CNC2.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(Br)cc3)nc21", "CS(C)(=O)=Nc1ccc2c(n1)CNC2.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(F)cc3)nc21", "CS(C)(=O)=Nc1ccc2CC1CNC2.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(Br)cc3)nc21", "CS(C)(=O)=Nc1ccc2c(n1)CNC2.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(=O)cc3)nc21", "CS(C)(=O)=Nc1ccc2c(c1)CNC2.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(=O)[nH]c3)nc21", "CS(C)(=O)=Nc1ccc2Cnc(Cl)c2c1.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(Br)cc3)nc21", "CS(C)(=O)=Nc1ccc2CC1CNC2.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(=O)[nH]c3)nc21", "CS(C)(=O)=Nc1ccc2c(CCl)c(-c3ccc(N4CC5CCC(O)CC5C4)cc3)nc2c1.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(Cl)nc21", "CS(C)(=O)=Nc1ccc2CCl.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(N4CC5CCC(O)CC5C4)cc3)nc21", "CS(C)(=O)=N1CCC2CC1CNC2.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(Br)cc3)nc21", "CS(C)(=O)=Nc1ccc2c(c1)CNC2.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(I)cc3)nc21", "CS(C)(=O)=Nc1ccc2C=O.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(N4CCOCC4)cc3)nc21", "CS(C)(=O)=Nc1ccc2c(nc(Cl)c2c1)CNC2.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(Br)cc3)nc21", "CS(C)(=O)=Nc1ccc2CCl.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(F)cc3)nc21", "CS(C)(=O)=Nc1ccc2C=O.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(N4CC5CCC(O)CC5C4)cc3)nc21", "CS(C)(=O)=Nc1ccc(C=O)cc1.C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(N4CC5CCC(O)CC5C4)cc3)nc21"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1210": {"prediction": ["CNc1nc(-c2cccnc2)nc2cc(F)c(Br)cc12.OB(O)c1cccc(F)c1", "CNc1nc(-c2cccnc2)nc2cc(F)c(Br)cc12.Fc1cccc(B(O)O)c1", "CNc1nc(-c2cccnc2)nc2cc(F)c(Cl)cc12.OB(O)c1cccc(F)c1", "CNc1nc(-c2cccnc2)nc2cc(F)c(OS(=O)(=O)C(F)(F)F)cc12.OB(O)c1cccc(F)c1", "CNc1nc(-c2cccnc2)nc2cc(F)c(Br)cc12.Cc1cccc(B(O)O)c1", "CNc1nc(-c2cccnc2)nc2cc(F)c(Br)cc12.COc1cccc(B(O)O)c1", "CNc1nc(-c2cccnc2)nc2cc(OS(=O)(=O)C(F)(F)F)c(F)cc12.OB(O)c1cccc(F)c1", "CNc1nc(-c2cccnc2)nc2cc(F)c(I)cc12.OB(O)c1cccc(F)c1", "CNc1nc(Cl)nc2cc(F)c(-c3cccc(F)c3)cc12.OB(O)c1cccnc1", "CNc1nc(-c2cccnc2)nc2cc(F)c(Br)cc12.Nc1cccc(F)c1", "CNc1nc(Cl)nc2cc(F)c(-c3cccnc3)cc12.OB(O)c1cccc(F)c1", "CNc1nc(-c2cccnc2)nc2cc(F)c(Br)cc12.C[Sn](C)(C)c1cccc(F)c1", "CNc1nc(-c2cccnc2)nc2cc(F)c(Br)cc12.Fc1cccc([Zn+])c1", "CNc1nc(-c2cccnc2)nc2cc(F)c(-c3cccc(F)c3)cc12.OB(O)c1cccc(F)c1", "CNc1nc(-c2cccnc2)nc2cc(F)c(Br)cc12.C[Zn+]", "CNc1nc(-2CCCNC2)nc2cc(F)c(Br)cc12.OB(O)c1cccc(F)c1", "CN.Fc1cccc(-c2cc3c(Cl)nc(-c4cccnc4)nc3cc2F)c1", "CNc1nc(-c2ccc(nc2)nc2cc(F)c(Br)cc12.OB(O)c1cccc(F)c1", "CNc1nc(-c2cccnc2)nc2cc(F)c(Br)cc12.OB(O)c1ccccc1", "CNc1nc(-c2cccnc2)nc2cc(F)c(Br)cc12.Oc1cccc(F)c1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1214": {"prediction": ["CC(C)(C)c1cc(N=C=O)no1.Nc1ccc(-c2cn3c(n2)sc2cc(CCCN4CCCCC4)ccc23)cc1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC=O)ccc43)cc2)no1.NC1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC=O)ccc45)cc2)no1.NC1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC=O)ccc45)cc2)no1.NCCN1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(C(=O)O)ccc34)cc2)no1.NCCCN1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCCBr)ccc34)cc2)no1.NC(=O)N1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC(=O)O)ccc34)cc2)no1.NC1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCCBr)ccc34)cc2)no1.NC1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC(=O)O)ccc43)cc2)no1.NC1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC=O)ccc45)cc2)no1.NCCCN1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCCCl)ccc34)cc2)no1.NC1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC=O)ccc43)cc2)no1.NCCN1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCCBr)ccc34)cc2)no1.NC(=O)CCCN1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC(=O)O)ccc34)cc2)no1.NCCCN1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC(=O)O)ccc43)cc2)no1.NCCCN1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCCCl)ccc34)cc2)no1.NCCN1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC=O)ccc4c3)cc2)no1.NC1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(CCC=O)ccc34)cc2)no1.NC1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(C#CCCN5CCCCC5)ccc43)cc2)no1.OCC(=O)N1CCCCC1", "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(C#CCN5CCCCC5)ccc43)cc2)no1.OCCCBr"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1218": {"prediction": ["CC(C)(C)C(=O)Cl.O=S1(=O)C(O)=C(c2ccccc2C(F)(F)F)c2cccnc21", "CC(C)(C)C(=O)Cl.O=S1(=O)Cc2cccnc2C(O)=C(c2ccccc2C(F)(F)F)C1", "CC(C)(C)C(=O)Cl.O=S1(=O)CCc2cccnc2C(O)=C1c1ccccc1C(F)(F)F", "CC(C)(C)C(=O)O.O=S1(=O)C(O)=C(c2ccccc2C(F)(F)F)c2cccnc21", 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"O=C(Oc1ccccc1)c1cc2ccc(OCc3ccccc3)cc2[nH]1", "COc1ccc2cc(C(=O)OCc3ccccc3)[nH]c2c1", "CC(C)(C)[Si](C)(C)Oc1ccc2cc(C(=O)OCc3ccccc3)[nH]c2c1", "O=C(Oc1ccc2cc(C(=O)OCc3ccccc3)[nH]c2c1)c1ccccc1", "Nc1cc(C(=O)O)ccc1N.O=C(O)c1cc2ccc(O)cc2[nH]1", "O=C(Oc1ccc2ccc(OCc3ccccc3)cc2[nH]1)c1ccccc1", "Nc1cc(O)ccc1N.O=C(O)c1cc2ccc(O)cc2[nH]1", "O=C(OCc1ccccc1)c1cc2ccc(OCc3ccccc3)cc2[nH]1", "Nc1cc(C(=O)O)cc2ccc(O)cc12.OCc1ccccc1", "Nc1cc(O)ccc1C(=O)OCc1ccccc1.O=C(O)c1ccccc1", "Nc1cc(C(=O)O)ccc1O.O=C(O)c1cc2ccc(O)cc2[nH]1", "Nc1cc(O)ccc1NC(=O)OCc1ccccc1.O=C(O)c1ccccc1", "O=C(Oc1ccc2cc(C(=O)OCc3ccccc3)[nH]c2c1)OCc1ccccc1", "ICc1ccccc1.O=C(O)c1cc2ccc(O)cc2[nH]1", "O=C(Oc1ccccc1)c1cc2ccc(OC(=O)c3ccccc3)cc2[nH]1", "Nc1cc(O)ccc1C(=O)O.O=C(O)c1cc2ccc(O)cc2[nH]1", "Brc1ccccc1.O=C(O)c1cc2ccc(O)cc2[nH]1", "Nc1cc(C(=O)O)ccc1C(=O)OCc1ccccc1", "Nc1cc(C(=O)OCc2ccccc2)ccc1O.OCC(O)CBr"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1562": {"prediction": 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"CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCOCCN)ccc2-n2c(C)nnc21.COc1ccc2c(c1)(c1ccc(Cl)cc1))N=C(CC(=O)O)N2", "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCOCCN)ccc2-n2c(C)nnc21.Cc1ccc(-c2c1)c1nnc(C)n1-c1ccc(C(=O)O)cc1", "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCN)ccc2-n2c(C)nnc21.COc1ccc2c(c1)[C@@]1(CC(=O)O)N=C(c1ccc(Cl)cc1)N2", "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCN)ccc2-n2c(C)nnc21.COc1ccc2c(c1)[C@@H](c1ccc(Cl)cc1)=NC(CC(=O)O)N2", "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCOCCN)ccc2-n2c(C)nnc21.COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)O)N2", "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCOCCN)ccc2-n2c(C)nnc21.COc1ccc2c(c1)-n1c(C)nnc1C(=O)O", "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCN)ccc2-n2c(C)nnc21.COc1ccc2c(c1)(c1ccc(Cl)cc1))n1nc(C)nc1-2", "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCN)ccc2-n2c(C)nnc21.COc1ccc2c(c1)-n1c(C)nnc1C(c1ccc(Cl)cc1)=NCC2", "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCN)ccc2-n2c(C)nnc21.COc1ccc2c(c1))C(c1ccc(Cl)cc1)=NC(=O)N2", "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCOCCN)ccc2-n2c(C)nnc21.COc1ccc2c(c1)(c1ccc(Cl)cc1)C(=O)NC2", "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCOCCN)ccc2-n2c(C)nnc21.COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NCC(=O)O2", "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCN)ccc2-n2c(C)nnc21.COc1ccc2c(c1)[C@@]1(CC(=O)O)N=C(c1ccc(Cl)cc1)c1nnc2C", "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCN)ccc2-n2c(C)nnc21.COc1ccc2c(c1)[C@@H](CC(=O)O)N=C(c1ccc(Cl)cc1)c1nnc(C)n1-2", "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCOCCOCCOCCN)ccc2-n2c(C)nnc21.COc1ccc2c(c1)[C@@]1(CC(=O)O)N=C(c1ccc(Cl)cc1)c1nnc(C)n1-2"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2022": {"prediction": ["CC(C)n1c(=O)[nH]c2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc21.O=C(n1ccnc1)n1ccnc1", "CC(C)n1c(=O)[nH]c2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc21.CC(C)I", 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"NCCCn1ccnc1.O=C(O)c1ccc2cncc(-c3ccncc3)c2n1", "CCOC(=O)c1ccc2cncc(-c3ccncc3)c2n1.NCCCn1ccnc1", "NCCCn1ccnn1.O=C(O)c1ccc2cncc(-c3ccncc3)c2n1", "O=C(NCCCCl)c1ccc2cncc(Br)c2n1.OB(O)c1ccncc1", "O=C(NCCCCl)c1ccc2cncc(-c3ccncc3)c2n1.OB(O)c1ccncc1", "O=C(NCCCCl)c1ccc2cncc(-c3ccncc3)c2n1.c1c[nH]cn1", "CCCC[Sn](CCCC)(CCCC)c1ccncc1.O=C(NCCCn1ccnc1)c1ccc2cncc(Br)c2n1", "CC1(C)OB(c2ccncc2)OC1(C)C.O=C(NCCCn1ccnc1)c1ccc2cncc(Br)c2n1", "CC(C)(C)OC(=O)n1ccnc1.O=C(NCCCn1ccnc1)c1ccc2cncc(Br)c2n1", "CC(C)(C)OC(=O)n1ccnc1.O=C(NCCCn1ccnc1)c1ccc2cncc(-c3ccncc3)c2n1", "CC(C)(C)OC(=O)n1ccnc1.NCCCn1ccnc1", "O=C(NCCCCl)c1ccc2cncc(-c3ccncc3)c2n1.[C-]#N", "COC(=O)c1ccc2cncc(-c3ccncc3)c2n1.NCCCn1ccnc1", "O=C(NCCCCl)c1ccc2cncc(-c3ccncc3)c2n1.[NH3+]CCCn1ccnc1", "O=C(NCCCn1ccnc1)c1ccc2cncc(Br)c2n1.[Sn](C)(C)c1ccncc1", "O=C(O)c1ccc2cncc(Br)c2n1.O=C(NCCCn1ccnc1)c1ccc2cncc(B3OC(C)(C)C(C)(C)O3)c2n1", "CC(C)(C)OC(=O)n1c(C(=O)NCCCn2ccnc2)cc2cncc(-c3ccncc3)c21", "O=C(NCCCCl)Nc1ccc2cncc(Br)c2n1.OB(O)c1ccncc1", "O=C(NCCCCl)c1ccc2cncc(-c3ccncc3)c2n1.c1cn[nH]c1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3274": {"prediction": ["COC(=O)c1ccc2c(c1)nc(N(C)C(C)C)n2-c1ccncc1", "COC(=O)c1ccc2nc(N(C)C(C)C)c(-c3ccncc3)nc2c1", "COC(=O)c1ccc2c(c1)nc(N(C)C(C)C)nc2cc1-c1ccncc1", "CCOC(=O)c1ccc2nc(N(C)C(C)C)c(-c3ccncc3)nc2c1", "COC(=O)c1ccc2nc(-c3ccncc3)c(N(C)C(C)C)nc2c1", "COC(=O)c1ccc2c(c1)nc(N(C)C(C)C)nc2c1-c1ccncc1", "COC(=O)c1ccc2c(c1)nc(N(C)C)n2-c1ccncc1", "COC(=O)c1ccc2c(c1)nc(-c1ccncc1)n2N(C)C(C)C", "COC(=O)c1ccc2c(c1)nc(N(C)C)nc2-c1ccncc1", "COC(=O)c1ccc2c(c1)nc(-c1ccncc1)n2C(C)C", "COC(=O)c1ccc2c(c1)nc(N(C)C)nc2cc1-c1ccncc1", "COC(=O)c1ccc2c(c1)nc(N(C)C)c(-c1ccncc1)n2", "COC(=O)c1ccc2nc(N(C)C(C)C)nc(-c3ccncc3)c2c1", "CC(C)N(C)c1nc2cc(C(=O)OCc3ccccc3)ccc2nc1-c1ccncc1", "COC(=O)c1ccc2nc(-c3ccncc3)c(N(C)C)nc2c1", "COC(=O)c1ccc2nc(N(C)C)c(-c3ccncc3)nc2c1", "CN(C)C(C)C.O=C(O)c1ccc2nc(-c3ccncc3)c(Cl)nc2c1", "COC(=O)c1ccc2c(c1)nc(N(C)C(C)C)c(-c1ccncc1)n2", "CCOC(=O)c1ccc2nc(N(C)C)c(-c3ccncc3)nc2c1", "COC(=O)c1ccc2c(c1)nc(N(C)C(C)C)n2Cc1ccncc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3278": {"prediction": ["Cc1cc(O)cc(C)c1Br.O=C(O)CCBr", "Cc1cc(O)cc(C)c1Br.O=C(O)CCCl", "CCOC(=O)CCOc1cc(C)c(Br)c(C)c1", "COC(=O)CCOc1cc(C)c(Br)c(C)c1", "Cc1cc(OCCC(=O)OC(C)(C)C)cc(C)c1Br", "Cc1cc(OCCC(=O)OCc2ccccc2)cc(C)c1Br", "Cc1cc(O)cc(C)c1Br.O=C(O)CCO", "Cc1cc(F)cc(C)c1Br.O=C(O)CCBr", "Cc1cc(O)cc(C)c1Br.O=C(O)CCI", "C=CC(=O)O.Cc1cc(O)cc(C)c1Br", "CCOC(=O)CCOc1cc(C)c(C)c(Br)c1", "Cc1cc(OCCC(=O)O)cc(C)c1Br", "Cc1cc(O)cc(C)c1Br.O=C(O)CCF", "Cc1cc(O.O=C(O)CCBr", "Cc1cc(O)cc(C)c1Br.O=C=O", "C)OC(=O)CCOc1cc(C)c(Br)c(C)c1", "CCOC(=O)CCNc1cc(C)c(Br)c(C)c1", "Cc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1Br", "Cc1cc(O)cc(C)c1Br.O=C(Cl)CCBr", "CS(=O)(=O)OCCC(=O)O.Cc1cc(O)cc(C)c1Br"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3282": {"prediction": ["Cn1c(=O)n(CC(C)(C)C)c2ccc(Br)cc21.OB(O)c1ccccc1", 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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3286": {"prediction": ["CCOC(=O)c1c[nH]c(-c2ccc(Cl)cc2F)n1", "COC(=O)c1c[nH]c(-c2ccc(Cl)cc2F)n1", "NNc1ccc(Cl)cc1F.O=C(O)c1c[nH]c(Cl)n1", "CC(C)(C)OC(=O)c1c[nH]c(-c2ccc(Cl)cc2F)n1", "NN.O=C(O)c1c[nH]c(-c2ccc(Cl)cc2F)n1", "O=C(O)c1c[nH]c(-c2ccc(Cl)cc2F)n1", "NNc1ccc(Cl)cc1F.O=C(O)c1c[nH]c(Br)n1", "N=C(N)c1ccc(Cl)cc1F.O=C(O)CO", "Fc1cc(Cl)ccc1-c1nc(C(=O)O)c[nH]1", "NNC(=O)c1ccc(Cl)cc1F.O=C(O)CCl", "C#Cc1ccc(Cl)cc1F.O=C(O)c1c[nH]c(Br)n1", "NNC(=O)c1ccc(Cl)cc1F.O=C(O)c1ccc(Cl)cc1F", "N.O=C(O)c1c[nH]c(-c2ccc(Cl)cc2F)n1", "NNc1ccc(Cl)cc1F.O=C(O)c1c[nH]c(-c2ccc(Cl)cc2F)n1", "NNC(=O)c1ccc(Cl)cc1F.O=C(O)c1ccc(Cl)cc1Cl", "NNc1ccc(Cl)cc1F.O=C(O)C(=O)O", "NNC(=O)c1ccc(Cl)cc1F.O=C(O)c1ccc(Cl)cc1", "CN(C)C=O.Fc1cc(Cl)ccc1-c1n[nH]cc1Br", "NNc1ccc(Cl)cc1F.O=C(O)c1cnc(Cl)nc1Cl", "Nc1ccc(Cl)cc1C(=O)O.O=C(O)c1ccc(Cl)cc1F"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3290": {"prediction": ["NCc1cnc2ccccc2c1N(CC1CC1)CC1CC1.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1", "NCC1CC1.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CC1CC1)Cc1cnc2ccccc2c1Cl", "NCC1CC1.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=Cc1cnc2ccccc2c1N(CC1CC1)CC1CC1", "NCC1CC1.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1", "NC1CC1.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=Cc1cnc2ccccc2c1N(CC1CC1)CC1CC1", "NC1CC1.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1", "NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=Cc1cnc2ccccc2c1N(CC1CC1)CC1CC1", "NC1CC1.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CC1CC1)Cc1cnc2ccccc2c1Cl", "NCc1cnc2ccccc2c1N(CC1CC1)CC2CC1.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1", "NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=Cc1cnc2ccccc2c1N(CC1CC1)CC1CC1", "N#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=Cc1cnc2ccccc2c1N(CC1CC1)CC1CC1", "NCc1cnc2ccccc2c1N(CC1CC1)CC2.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1", "N#CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=Cc1cnc2ccccc2c1N(CC1CC1)CC1CC1", "NCC1CC1.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CC1CC1)c1cnc2ccccc2c1Cl", "N#CC1CC1.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CC1CC1)CC1CC1", "NCc1cnc2ccccc2c1N(CC1CC1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)C1CC1", "N#CC1CC1.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1", "NCC1CC1.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CC1CC1)Cc1cnc2ccccc2c1", "NCc1cnc2ccccc2c1N(CC1CC1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=Cc1ccccc1", "NCc1cnc2ccccc2c1.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3294": {"prediction": ["C=CC(=O)NCCNc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c4c(sc5C4=O)CCCC5)c3COC(C)=O)cn(C)c2=O)n1", "C=CC(=O)OCCNc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c4c(sc5C4=O)CCCC5)c3COC(C)=O)cn(C)c2=O)n1", "C=CC(=O)NCCNc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c4c(sc5c4=O)CCCC5)c3COC(C)=O)cn(C)c2=O)n1", "C=CC(=O)OCCNc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c4c(sc5c4=O)CCCC5)c3COC(C)=O)cn(C)c2=O)n1", "C=CC(=O)O.Cn1cc(-c2cc(F)cc(-n3ncc4c5c(sc4c3=O)CCCC5)c2=O)cc(NCCN)n1", "C=CC(=O)OC(C)(C)C.Cn1c(-c2cc(F)cc(-n3ncc4c5c(sc4c3=O)CCCC5)c2=O)cc(Nc2cccc(NCCN)n2)c1=O", "C=CC(=O)NCCNc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c4c(sc5C5=O)CCCC5)c3COC(C)=O)cn(C)c2=O)n1", "C=CC(=O)O.Cn1cc(-c2cc(F)cc(-n3ncc4c5c(sc4c3=O)CCCC5)c2=O)cc(Nc2cccc(NCCN)n2)c1=O", "C=CC(=O)NCCNc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c4c(sc5C)CCCC5)c3=O)cn(C)c2=O)n1.CI", "C=CC(=O)OCCNc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c4c(sc5C5=O)CCCC5)c3COC(C)=O)cn(C)c2=O)n1", "C=CC(=O)OC(C)(C)C.Cn1cc(-c2cc(F)cc(-n3ncc4c5c(sc4c3=O)CCCC5)c2=O)cc(Nc2cccc(N)n2)c1=O", "C=CC(=O)OC(C)(C)C.Cn1c(-c2cc(F)cc(-n3ncc4c5c(sc4c3=O)CCCC5)c2=O)cc(Nc2cccc(N)n2)c1=O", "C=CC(=O)OCCNc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c4c(sc5C4=O)CCCC5)c3COC(C)=O)cn(C)c2=O)n1.NCCN", "C=CC(=O)NCCNc1cccc(Nc2cc(Br)cn(C)c2=O)n1.Cc1c(B2OC(C)(C)C(C)(C)O2)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCC3", "C=CC(=O)NCCNc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c4c(sc5C4=O)CCCC5)c3CO[Si](C)(C)C(C)(C)C)cn(C)c2=O)n1", "C=CC(=O)OC(C)(C)C.Cn1c(-c2cc(F)cc(-n3ncc4c5c(sc4c3=O)CCCC4)c2=O)cc(Nc2cccc(NCCN)n2)c1=O", "C=CC(=O)OCCNc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c4c(sc5C)CCCC5)c3=O)cn(C)c2=O)n1.C=O", 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"Cc1noc(C)c1B(O)O.Nc1cc(I)cc(-c2ccoc2)c1Nc1nc(C2CCOCC2)nc1I", "Cc1noc(C)c1B1OC(C)(C)C(C)(C)O1.O=C(c1ccoc1)c1nc2c(I)cc(I)cc2[nH]1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "5374": {"prediction": ["CCOC(=O)c1nc(Cl)ncc1Nc1cncnc1.COCCN", "Brc1cncnc1.CCOC(=O)c1nc(NCCOC)ncc1N", "CCOC(=O)c1nc(Br)ncc1Nc1cncnc1.COCCN", "CCOC(=O)c1nc(NCCOC)ncc1N.Clc1cncnc1", "CCOC(=O)c1nc(F)ncc1Nc1cncnc1.COCCN", "CCOC(=O)c1nc(Cl)ncc1OCC.COCCN", "CCOC(=O)c1nc(Cl)ncc1F.COCCNc1cncnc1", "CCOC(=O)c1nc(Cl)ncc1F.COCCNc1cnc(N)cn1", "CCOC(=O)c1nc(NCCOC)ncc1Nc1cncnc1.COCCBr", "CCOC(=O)c1nc(Cl)ncc1Sc1cncnc1.COCCN", "CCOC(=O)c1nc(NCCOC)ncc1Nc1cncnc1.CI", "CCOC(=O)c1nc(Cl)ncc1N.COCCNc1cncnc1", "BrCCOC.CCOC(=O)c1nc(NCCOC)ncc1Nc1cncnc1", "CCOC(=O)c1nc(NCCOC)ncc1N.O=Cc1cncnc1", "CCOC(=O)c1nc(NCCOC)ncc1Br.Nc1cncnc1", "CCOC(=O)c1nc(NCCOC)ncc1N.OB(O)c1cncnc1", "CCOC(=O)c1nc(Cl)ncc1Nc1cncnc1.CCOCCN", "CCOC(=O)c1nc(Cl)ncc1Oc1cncnc1.COCCN", "CCOC(=O)c1nc(NCCOC)ncc1Nc1cncnc1.Cc1ncc(Br)cn1", "CCOC(=O)c1nc(Cl)ncc1OCC.COCCNc1cncnc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "5378": {"prediction": ["C=CC1(c2cncc(-c3ccc4c(c3)CCc3nncn4-3)c2)CC1", "C=CC1(c2cncc(-c3ccc4c(c3)CCc3nncn3-4)c2)CC1", "C=CC1(c2cncc(-c3ccc4c(c3)CCc3nncn43)c2)CC1", "C=CC1(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1.Clc1cncc(-c2ccc3c(c2)CCc2nncn2-3)c1", "Brc1cncc(-c2ccc3c(c2)CCc2nncn2-3)c1.C=CC1(c2cncc(B(O)O)c2)CC1", "C=CC1(c2cncc(-c3ccc4c(c3)CCc3nncn34)c2)CC1", "Brc1cncc(-c2ccc3c(c2)CCc2nncn2-3)c1.C=CC1(c2ccc(B(O)O)cn2)CC1", "C=CC1(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1.Clc1cncc(-c2ccc3c(c2)CCc2nncn23)c1", "Brc1cncc(-c2ccc3c(c2)CCc2nncn3-2)c1.C=CC1(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1", "Brc1cncc(-c2ccc3c(c2)CCc2nncn2-3)c1.C=CC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1", "Brc1cncc(-c2ccc3c(c2)CCc2nncn3-2)c1.C=CC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1", "C=CC1(c2cncc(-c3ccc4c(c3)CCc3nncn43)c2)CC1.CCCC[Sn](CCCC)(CCCC)c1ccc(C=O)cc1", "Brc1cncc(-c2ccc3c(c2)CCc2nncn2-3)c1.C=CC1(c2ccc(B(O)O)cc2)CC1", 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"COc1cc(-n2ccc3oc(-c4ccc(C(F)(F)F)cc4)cc3c2=O)ccc1OCC1(C#N)CC1.OB(O)c1cccs1", "COc1cc(Br)ccc1OCC1(C#N)CC1.O=c1c(-c2ccc(C(F)(F)F)cc2)oc2ccc(-c3ccc(C(F)(F)F)cc3)cc12", "COc1cc(Br)ccc1OCC1(C#N)CC1.Cn1c(-c2ccc(C(F)(F)F)cc2)ccc2c1CCNC2=O", "COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCC1(C#N)CC1.O=c1c(Br)ccc2oc(-c3ccc(C(F)(F)F)cc3)cc12", "COc1cc(Br)ccc1OCC1(C#N)CC1.O=c1c(-c2ccc(C(F)(F)F)cc2)oc2ccc(B(O)O)cc12", "COc1cc(Br)ccc1OCC1(C#N)CC1.COc1cc(-n2ccc3oc(-c4ccc(C(F)(F)F)cc4)cc3c2=O)CC1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "5394": {"prediction": ["CC(C)c1ccc2c(c1)oc1c(=O)c3cccc([N+](=O)[O-])c3c(=O)c1NC(=O)/C=C/c1ccc(Cl)c(Cl)c1", "CC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C2NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1", "CC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C2NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c2ccccc21", "CC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C2NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c2c1", 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"C1CCNCC1.N#Cc1ccc(F)cc1C(F)(F)F", "CC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(C#N)c(C(F)(F)F)c2)CC1", "CC(C)(C)OC(=O)N1CCC(c2ccc(C#N)c(C(F)(F)F)c2)CC1", "FC(F)(F)c1cc(NC2CCN(Cc3ccccc3)CC2)ccc1C(F)(F)F", "CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccc(N)c(C(F)(F)F)c2)CC1", "CC(C)(C)OC(=O)N1CCC(n2ccc(C#N)c(C(F)(F)F)c2)CC1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "263": {"prediction": ["CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](CO)[C@@H](c2ccc(F)c(F)c2)C1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](CO)C[C@@H]1c1ccc(F)c(F)c1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](CO)O[C@@H]1c1ccc(F)c(F)c1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](CO)N(c2ccc(F)c(F)c2)C1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](CO)O[C@@H](c2ccc(F)c(F)c2)C1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](CO)N(C(=O)OCc2ccccc2)C1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](CO)(c2ccc(F)c(F)c2)C1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](O)C[C@@H]1c1ccc(F)c(F)c1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](c2ccc(F)c(F)c2)[C@@H](CO)C1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](CO)[C@H](c2ccc(F)c(F)c2)C1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@@H](CO)C[C@@H]1c1ccc(F)c(F)c1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](CO)[C-](c2ccc(F)c(F)c2)C1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](CO)[NH4+](c2ccc(F)c(F)c2)C1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](CO)C[C@H]1c1ccc(F)c(F)c1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](CO)[NH3+]C[C@H]1c1ccc(F)c(F)c1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@@H](CO)[C@@H](c2ccc(F)c(F)c2)C1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](CO)", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](CO)[NH4+][C@@H](c2ccc(F)c(F)c2)C1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](CO)[NH3+]C1c1ccc(F)c(F)c1", "CS(=O)(=O)Cl.O=C(OCc1ccccc1)N1CC[C@H](c2ccc(F)c(F)c2)[C@@H](O)C1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "267": {"prediction": ["COc1c(B(O)O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.Oc1ccc2cc(Br)ccc2c1", "COc1c(B(O)O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.O=c1ccc2cc(Br)ccc2c1", "COc1c(-c2ccc3cc(OCc4ccccc4)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C", "COc1c(B2OC(C)(C)C(C)(C)O2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.Oc1ccc2cc(Br)ccc2c1", "COc1c(Br)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.OB(O)c1ccc2cc(O)ccc2c1", "COc1c(-n2ccc(=O)[nH]c2=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.OB(O)c1ccc2cc(O)ccc2c1", "COc1c(I)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.Oc1ccc2cc(B(O)O)ccc2c1", "COc1c(I)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.OB(O)c1ccc2cc(O)ccc2c1", "COc1c(Br)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.Oc1ccc2cc(B(O)O)ccc2c1", "COc1c(B(O)O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.Oc1ccc2cc(I)ccc2c1", "COc1c(I)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.Oc1ccc2cc(O)ccc2c1", "COc1c(I)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.Oc1ccc2cc(Br)ccc2c1", "COc1c(-n2ccc(=O)[nH]c2=O)cc(-n2ccc(OCc3ccccc3)cc2=O)cc1C(C)(C)C", "COc1c(B2OC(C)(C)C(C)(C)O2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.Oc1ccc2cc(I)ccc2c1", "COc1c([PH2](=O)O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.Oc1ccc2cc(B(O)O)ccc2c1", "COc1c(B2OC(C)(C)C(C)(C)O2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.O=c1ccc2cc(Br)ccc2c1", "COc1c(B(O)O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.O=c1ccc2cc(I)ccc2c1", "COc1c([Sn](C)(C)C)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.Oc1ccc2cc(Br)ccc2c1", "COc1c([C@@H](O)CO)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.OB(O)c1ccc2cc(O)ccc2c1", "COc1c([PH2](=O)O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.OB(O)c1ccc2cc(O)ccc2c1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "271": {"prediction": ["C=CC(=O)Cl.CC(=O)OCc1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1-c1cccc(N)c1", "C=CC(=O)Cl.CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(N)c5)c(CO)c4n3)cc2)CC1", "C=CC(=O)Cl.CC(=O)Oc1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1-c1cccc(N)c1", "C=CC(=O)Cl.CC(=O)OCc1ncc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1-c1cccc(N)c1", "C=CC(=O)Cl.CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(N)c5)c(-c5cccc(N)c5)n4)cc3)cc2)CC1", "C=CC(=O)Cl.CC(=O)Nc1cccc(-c2c(CO)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1", "C=CC(=O)Cl.CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(N)c5)c(COC(C)=O)c4n3)cc2)CC1", "C=CC(=O)Cl.CC(=O)OCc1ccc(Nc2ncc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3c2-c2cccc(N)c2)cc1", "C=CC(=O)Cl.CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(N)c5)c(-c5cccc(N)c5)n4)cn3)cc2)CC1", "C=CC(=O)Cl.CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(N)c5)c(CO)n4n3)cc2)CC1", "C=CC(=O)Cl.CN1CCN(c2ccc(Nc3ncc4ccc(N5CCN(C)CC5)c(-c5cccc(N)c5)c4n3)cc2)CC1", "C=CC(=O)Cl.CN1CCN(c2ccc(Nc3ncc4ccc(Nc5cccc(N)c5)c(-c5cccc(N)c5)n4)cc3)cc2)CC1", "C=CC(=O)Cl.CC(=O)OCc1ncc2ccc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1-c1cccc(N)c1", "C=CC(=O)Cl.CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(N)c5)c(CO)nc4c3)cc2)CC1", "C=CC(=O)Cl.COC(=O)c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1-c1cccc(N)c1", "C=CC(=O)Cl.CC(=O)Oc1ccc(Nc2ncc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n2)cc1-c1cccc(N)c1", "C=CC(=O)Cl.CC(=O)Oc1ccc(Nc2ncc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n2)c(-c2cccc(N)c2)c1", "C=CC(=O)Cl.CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(N6CCN(C)CC6)c5)c(-c5cccc(N)c5)n4)cc3)cc2)CC1", "C=CC(=O)Cl.CN1CCN(c2ccc(Nc3ncc4ccc(Nc5cccc(N6CCN(C)CC5)c5)c(-c5cccc(N)c5)n4)c3)cc2)CC1", "C=CC(=O)Cl.CC(=O)N1CCN(c2ccc(Nc3ncc4ccc(N5CCN(C)CC5)c(-c5cccc(N)c5)nc4c3)cc2)CC1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "275": {"prediction": ["C1CCNC1.O=C(O)Cn1nc(C2CC2)c2c(Cl)c(-c3ccccc3)nnc21", "Nc1nn(C2CC2)c2c(Cl)c(-c3ccccc3)nnc2c1.O=C(Cl)N1CCCC1", "Nc1nn(C2CC2)c2c(Cl)c(-c3ccccc3)nnc2c1C(=O)N1CCCC1", "C1CCNC1.O=C(Cl)Cn1nc(C2CC2)c2c(Cl)c(-c3ccccc3)nnc21", "O=C(CCl)N1CCCC1.Oc1nnc(C2CC2)c2c(Cl)c(-c3ccccc3)nnc12", "Clc1nnc2c(C3CC3)nnc(-c3ccccc3)c2c1-c1ccccc1.O=C(Cl)N1CCCC1", "Nc1nnc(C2CC2)c2c(Cl)c(-c3ccccc3)nnc12.O=C(Cl)N1CCCC1", "Nc1nnc2c(c1Cl)c(-c1ccccc1)nn2CC(=O)N1CCCC1.O=C(Cl)CCl", "Nc1nnc2c(c1-c1ccccc1)nn2CC1CC1.O=C(O)Cn1nc(C2CC2)c2c(Cl)c(Cl)nnc21", "Nc1nn(C2CC2)c2c(Cl)c(-c3ccccc3)nnc2c1.O=C(Cl)Cn1nccc1", "Nc1nnc(C2CC2)c2c(Cl)c(-c3ccccc3)nnc2c1.O=C(Cl)N1CCCC1", "NC(=O)Cn1nc(C2CC2)c2c(Cl)c(-c3ccccc3)nnc21.O=C(Cl)N1CCCC1", "Nc1nn(C2CC2)c2c(Cl)c(-c3ccccc3)nnc2c1C(=O)N1CCCC1.O=C(Cl)CCl", "O=C(CCl)N1CCCC1.Oc1nnc2c(C3CC3)c(-c3ccccc3)nnc2c1Cl", 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{"prediction": ["Cc1cc(Cl)ccc1C(N)CC(C)C.O=C(O)Cc1ccc(O)cc1", "Cc1cc(Cl)ccc1C(CC(C)C)N.O=C(O)Cc1ccc(O)cc1", "Cc1cc(Cl)ccc1C(CC(C)C)NC(=O)Cc1ccc(OCc2ccccc2)cc1", "Cc1cc(Cl)ccc1C(N)CC(C)C)c1ccc(O)cc1.O=C(O)Cc1ccc(O)cc1", "Cc1cc(Cl)ccc1C(N)CC(C)C.O=C(Cl)Cc1ccc(O)cc1", "COc1ccc(CC(=O)NC(C)C)cc1.Cc1cc(Cl)ccc1CBr", "Cc1cc(Cl)ccc1C(N)CC(C)CC.O=C(O)Cc1ccc(O)cc1", "COc1ccc(CC(=O)NC(C)C)cc1.Cc1cc(Cl)ccc1C(N)=O", "Cc1cc(Cl)ccc1C(N)CC(C)C.O=C(O)Cc1ccc(O", "Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc(OC(C)=O)cc1)CC(C)C", "Cc1cc(Cl)ccc1C(N)CC(C)C.O=C(O)Cc1ccc(OO)cc1", "Cc1cc(Cl)ccc1C(=CC(C)C)N.O=C(O)Cc1ccc(O)cc1", "COc1ccc(CC(=O)NC(C)C)cc1.Cc1cc(Cl)ccc1CC(=O)O", "CC(C)CC(N)CC(C)C.Cc1cc(Cl)ccc1C(=O)Cc1ccc(O)cc1", "C=C(C)CC(NC(=O)Cc1ccc(O)cc1)c1ccc(Cl)cc1C", "Cc1cc(Cl)ccc1C(O)CC(C)C.O=C(O)Cc1ccc(O)cc1", "Cc1cc2cc(Cl)ccc2c(N)CC(C)C.O=C(O)Cc1ccc(O)cc1", "Cc1cc(Cl)ccc1C(N)CC(C)C)c1ccc(O)cc1.O=C(Cl)CCl", "C)c1cc(Cl)ccc1C(N)CC(C)C.O=C(O)Cc1ccc(O)cc1", "Cc1cc(Cl)ccc1C(N)CC(C)C.O=C(O)Cc1ccc(O)c(Cl)c1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "775": {"prediction": ["CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1N.O=C(O)c1ncccc1-c1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1N.O=C(O)c1ncccc1-n1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1(N)c1ncccn1.O=C(O)c1ncccc1-c1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1(N)C#N.O=C(O)c1ncccc1-c1ncccn1", "CC1(N)CCCC1NC(=O)c1ncccc1-c1ncccn1.O=C(Cl)c1ncccc1-c1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1(N)C.O=C(O)c1ncccc1-c1ncccn1", "CC1(c2ncc(C(F)(F)F)cc2F)CCCC1N.O=C(O)c1ncccc1-c1ncccn1", "CC1(N)CCCC1NC(=O)c1ncccn1.O=C(O)c1ncccc1-c1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1N.O=C(O)c1ncccn1-c1ncccn1", "CC1(N)CCCC1NC(=O)c1ncccc1-c1ncccn1.O=C(O)c1ncccc1-c1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1(N)=O.O=C(O)c1ncccc1-c1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1(N)c1ncccn1.O=C(O)c1ncccc1-n1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1(N)C(=O)O.O=C(O)c1ncccc1-c1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1.O=C(O)c1ncccc1-c1ncccn1", "CC1(Nc3ncc(C(F)(F)F)cc3F)CCCC1N.O=C(O)c1ncccc1-c1ncccn1", "CC1(N)CCCC1NC(=O)c1ncccn1-c1ncccn1.O=C(Cl)c1ncccc1-c1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1NC(=O)c1ncccc1-c1ncccn1.Clc1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1N.O=C(O)c1nccc[n+]1-c1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC11N.O=C(O)c1ncccc1-c1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1NC(=O)c1ncccc1Br.c1ncccn1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "779": {"prediction": ["O=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1", "Nc1ccc(S(=O)(=O)Cl)cc1.O=C(OCc1ccccc1)N1CCNCC1", "CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1", "[N-]=[N+]=Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1", "Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1.[NH4+]", "O=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(N[N+](=O)[O-])cc2)CC1", "O=C(N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)OCc1ccccc1", "O=C(OCc1ccccc1)N1CCN(C(=O)OCc2ccccc2)CC1.[NH4+]", "O=C(OCc1ccccc1.Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1", "BrCc1ccccc1.Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1", "O=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(N)cc2)CC1", "CC(C)(C)OC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1", "O=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.[NH4+]", "O=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)CC1", "O=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Nc3ccc([N+](=O)[O-])cc3)cc2)CC1", "CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1.N", "O=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.[NH4+]", "CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1.[NH4+]", "O=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c()c2)CC1", "[O-]=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "783": {"prediction": ["COC(=O)c1cc(Br)ccc1N.O=C(Br)CBr", "COC(=O)c1cc(Br)ccc1N.O=C(Cl)CBr", "COC(=O)c1cc(Br)ccc1N.O=C(O)CBr", "COC(=O)c1cc(Br)ccc1N.O=C(CBr)OC(=O)CBr", "COC(=O)c1cc(Br)ccc1N.O=C(Br)CCl", "COC(=O)c1cc(Br)ccc1N.O=C(Br)CO", "COC(=O)c1cc(Br)ccc1N.O=C(F)CBr", "CC(=O)Cl.COC(=O)c1cc(Br)ccc1N", "COC(=O)c1cc(Br)ccc1N.O=C(Cl)CCl", "COC(=O)CBr.Nc1ccc(Br)cc1C(=O)CBr", "COC(=O)c1cc(Br)ccc1N.O=C(=O)CBr", "COC(=O)c1cc(Br)ccc1N.O=C(Cl)CO", "COC(=O)c1cc(Br)ccc1N.O=C(7)CBr", "BrC(Br)(Br)Br.COC(=O)c1cc(Br)ccc1N", "COC(=O)c1cc(Br)ccc1N.O=C(n1ccnc1)CBr", "COC(=O)c1cc(Br)ccc1N.O=C((Br)CBr", "COC(=O)c1cc(Br)ccc1N.O=C(7O)CBr", "COC(=S)c1cc(Br)ccc1N.O=C(Br)CBr", "CC(=O)CBr.COC(=O)c1cc(Br)ccc1N", "C(=O)CBr.COC(=O)c1cc(Br)ccc1N"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "787": {"prediction": ["Cc1cnc(Cl)nc1Cl.Nc1ccc2[nH]ncc2c1", "Cc1cnc(Cl)nc1N.Clc1ccc2[nH]ncc2c1", "Cc1cnc(Cl)nc1N.Fc1ccc2[nH]ncc2c1", "Cc1cnc(Cl)nc1N.Nc1ccc2[nH]ncc2c1", "Cc1cnc(Cl)nc1Br.Nc1ccc2[nH]ncc2c1", "Brc1ccc2[nH]ncc2c1.Cc1cnc(Cl)nc1Cl", "Cc1cnc(Cl)nc1N.O=C1CCc2[nH]ncc2C1", "Cc1cnc(Cl)nc1N.Oc1ccc2[nH]ncc2c1", "Cc1cnc(Cl)nc1Cl.Nc1cc2[nH]ncc2c1", "Cc1cnc(Cl)nc1Nc1ccc2[nH]ncc2c1.Fc1ccc(Cl)cc1", "Cc1cnc(Cl)nc1N.Sc1ccc2[nH]ncc2c1", "Cc1cnc(Cl)nc1O.Nc1ccc2[nH]ncc2c1", "Cc1cnc(Cl)nc1N.Fc1cc2[nH]ncc2c1", "Cc1cnc(Cl)nc1Cl.Fc1ccc2[nH]ncc2c1", "Cc1cnc(Cl)nc1Cl.Nc1ccc2[nH]ncC2c1", "Cc1cnc(Cl)nc1Cl.Cn1ncc2cc(N)ccc21", "Cc1cnc(Cl)nc1Cl.Nc1ccc2c[nH]nc2c1", "Cc1cnc(Cl)nc1Nc1ccc2[nH]ncc2c1.Fc1cccc(Cl)c1", "Cc1ccnc(Cl)nc1Cl.Nc1ccc2[nH]ncc2c1", "Cc1Cnc(Cl)nc1Cl.Nc1ccc2[nH]ncc2c1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "791": {"prediction": ["CCOC(=O)CN.Clc1nccnc1Cl", "CCOC(=O)CN.Clc1nccnc1Br", "CCO.O=C(O)CNc1nccnc1Cl", "CCOC(=O)CN.Fc1nccnc1Cl", "CCOC(=O)CN", "CCOC(=O)CN.Clc1nccBr", "CCOC(=O)CCN.Clc1nccnc1Cl", "CCOC(=O)CN.Clc1nccncClCl", "CC(=O)CN.Clc1nccnc1Cl", "CCOC(=O)CN.Clc7nccnc1Cl", "CCOC(=O)CN.Clc1nccn1Cl", "CCOC(=O)CN).Clc1nccnc1Cl", "CCOC(=O)CN.Clc1nccn=Cl", "Clc1nccnc1Cl.NCC(=O)O", "CCOC(=O)CN.Clc[SiH2]nccnc1Cl", "CCOC(=O)CN.Clc1nccnc5Cl", "CCOC(=O)CN.Clc1nccnc1I", "CCOC(=S)CN.Clc1nccnc1Cl", "CCOC(=O)CN.Clc1ncc(Br)cn1", "CCOC(=F)CN.Clc1nccnc1Cl"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "795": {"prediction": ["CO.O=C(O)c1ccc(O)c(C(F)(F)F)c1", "COC(=O)c1ccc(O)c(C(F)(F)F)c1", "C.O=C(O)c1ccc(O)c(C(F)(F)F)c1", "C=[N+]=[N-].O=C(O)c1ccc(O)c(C(F)(F)F)c1", "COC(=O)c1ccc(OCc2ccccc2)c(C(F)(F)F)c1", "CC(C)(C)O.O=C(O)c1ccc(O)c(C(F)(F)F)c1", "CB1OB(C)OB(C)O1.O=C(O)c1ccc(O)c(C(F)(F)F)c1", "CCOC(=O)c1ccc(O)c(C(F)(F)F)c1", "COC.O=C(O)c1ccc(O)c(C(F)(F)F)c1", "CCO.O=C(O)c1ccc(O)c(C(F)(F)F)c1", "COCO.O=C(O)c1ccc(O)c(C(F)(F)F)c1", "C#C.O=C(O)c1ccc(O)c(C(F)(F)F)c1", "CC.O=C(O)c1ccc(O)c(C(F)(F)F)c1", "CO.O=C(O)c1ccc(O)c(C(F)F)c1", "CC1(C)OB(c2ccc(O)cc2C(F)(F)F)OC1(C)C.CO", "C[Mg+].O=C(O)c1ccc(O)c(C(F)(F)F)c1", "CO.O=C(O)c1ccc(O)cc1C(F)(F)F", "COC(=O)c1ccc(OC)c(C(F)(F)F)c1", "C(=O)O.COc1ccc(C(=O)O)cc1C(F)(F)F", "Cc1ccc(C(=O)O)cc1C(F)(F)F.CO"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "799": {"prediction": ["COC(=O)c1sc(/C=C/C(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1C", "Cc1cc(/C=C/C(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)sc1C(=O)OCc1ccccc1", 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"CC(C)(C)[Si](C)(C)O[C@@H]1CC=C(B2OC(C)(C)C(C)(C)O2)C[C@]12COC2.C[C@H]1CC(OS(=O)(=O)C(F)(F)F)=CCN12", "CC(C)(C)[Si](C)(C)O[C@@H]1C=C(B2OC(C)(C)C(C)(C)O2)C[C@]12COC2.C[C@H]1CC(c2ccncc2[N+](=O)[O-])=CC(OS(=O)(=O)C(F)(F)F)C1", "CC(C)(C)[Si](C)(C)OC1=C(B2OC(C)(C)C(C)(C)O2)CC(C)(C)C.C[C@H]1CC(OS(=O)(=O)C(F)(F)F)=C[C@@H](O)C1", "CC(C)(C)[Si](C)(C)O[C@@H]1CC=C(B2OC(C)(C)C(C)(C)O2)C[C@]1(C)C.C[C@H]1CC(OS(=O)(=O)C(F)(F)F)=CC(C)(C)O1", "CC(C)(C)[Si](C)(C)O[C@H]1CC=C(B2OC(C)(C)C(C)(C)O2)C[C@]12COC2.C[C@H]1CC(OS(=O)(=O)C(F)(F)F)=CCN12", "CC(C)(C)[Si](C)(C)O[C@H]1C=C[C@@H](B2OC(C)(C)C(C)(C)O2)C[C@]12COC2.C[C@H]1CC(OS(=O)(=O)C(F)(F)F)=CCN1", "CC(C)(C)[Si](C)(C)O[C@H]1CC=C(B2OC(C)(C)C(C)(C)O2)C[C@]1(C)C.C[C@H]1CC(OS(=O)(=O)C(F)(F)F)=C[C@@H](O)C1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1271": {"prediction": ["CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1.NC12CC3CC(CC(C3)C1)C2", "CS(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1.NC12CC3CC(CC(C3)C1)C2", 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0, 0, 0]}, "1859": {"prediction": ["CC(c1oc(=O)c2ccccc2c1-c1cncs1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21", "CC(c1oc(=O)c2ccccc2c1-c1cncs1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.CC1(C)OB(c2cncs2)OC1(C)C", "CC(c1oc(=O)c2ccccc2c1-c1cncs1)n1nc(-c2cc(O[Si](C)(C)C(C)(C)C)cc(F)c2)c2c(N)ncnc21", "CC(c1oc(=O)c2ccccc2c1-c1cncs1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.CI", "CC(c1oc(=O)c2ccccc2c1-c1cncs1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.CCCC[Sn](CCCC)(CCCC)c1ccccc1", "CC(c1oc(=O)c2ccccc2c1-c1cncs1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.CC(C)Br", "CC(c1oc(=O)c2ccccc2c1-c1cncs1)n1nc(-c2cc(F)cc(O[Si](C)(C)C(C)(C)C)c2)c2c(N)ncnc21", "CC(c1oc(=O)c2ccccc2c1-c1cncs1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.C[Si](C)(C)OC(=O)OC(=O)OC(C)(C)C", "CC(c1oc(=O)c2ccccc2c1-c1cncs1)n1nc(I)c2c(N)ncnc21.OB(O)c1cc(O)cc(F)c1", "CC(c1oc(=O)c2ccccc2c1-c1cncs1)n1nc(Br)c2c(N)ncnc21.CC1(C)OB(c2cc(O)cc(F)c2)OC1(C)C", "CC(c1oc(=O)c2ccccc2c1-c1cncs1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.CCCC[Sn](CCCC)(CCCC)c1ccccn1", 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