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"CC1(C)OB(c2ccc(-c3ccc(N)c(N)c3)s2)OC1(C)C.CN1Cc2cc(Br)ccc2C1=O", "CC1(C)OB(c2ccnc(N)c2)OC1(C)C.CN1Cc2cc(-c3ccc(I)s3)ccc2C1=O", "CN1Cc2cc(-c3ccc(-c4ccnc(NC(C)=O)c4)s3)ccc2C1=O", "CC1(C)OB(c2ccc(-c3ccc(N)c(3)c3)s2)OC1(C)C.CN1Cc2cc(-c3ccc(I)s3)ccc2C1=O", "CC1(C)OB(c2ccc(-c3ccc(N)c(3)c3)s2)OC1(C)C.CN1Cc2cc(Br)ccc2C1=O", "CC1(C)OB(c2ccc(-c3ccc(N)c(Cl)c3)s2)OC1(C)C.CN1Cc2cc(Br)ccc2C1=O", "CN1Cc2cc(-c3ccc(-c4ccnc(N)c4)s3)ccc2C1=O.Nc1cc(B(O)O)ccn1", "CC1(C)OB(c2ccc(-c3ccc(N)c(Br)c3)s2)OC1(C)C.CN1Cc2cc(-c3ccnc(N)c3)ccc2C1=O"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "364": {"prediction": ["CC(=O)Nc1cc(-c2nc(-c3cn(C)nc3C(F)(F)F)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1.CI", "CC(=O)Nc1cc(-c2nc(-c3cn(C)nc3C(F)(F)F)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1.C[Si](C)(C)CCOCCl", "CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.Cn1cc(-c2nc(Br)sc2-c2nccn2COCC[Si](C)(C)C)c(C(F)(F)F)n1", "CC(=O)Nc1cc(-c2nc(-c3cn(C)nc3C(F)(F)F)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1.N", "CC(=O)Nc1cc(-c2nc(-c3cn(C)nc3C(F)(F)F)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1", "CC(=O)Nc1cc(-c2nc(-c3cn(C)nc3C(F)(F)F)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1.C[Si](C)(C)CCOCn1ccnc1", "CC(=O)Nc1cc(-c2nc(-c3cn(C)nc3C(F)(F)F)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1.C[Si](C)(C)Cl", "CC(=O)Nc1cc(-c2nc(-c3cn(C)nc3C(F)(F)F)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1.C[Si](C)(C)OCCn1ccnc1", "CC(=O)Nc1cc(-c2nc(-c3cn(C)nc3C(F)(F)F)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1.C[Si](C)(C)N=[N+]=[N-]", "CC(=O)Nc1cc(-c2nc(-c3cn(C)nc3C(F)(F)F)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1.C[Si](C)(C)CCOCn1cc(Br)cn1", "CC(=O)Nc1cc(-c2nc(-c3cn(C)nc3C(F)(F)F)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1.CBr", "CC(=O)Nc1cc(-c2nc(Br)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)n1", "CC(=O)Nc1cc(-c2nc(-c3cn(C)nc3C(F)(F)F)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1.C[Si](C)(C)N", "CC(=O)Nc1cc(-c2nc(-c3cn(C)nc3C(F)(F)F)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1.C[Si](C)(C)OCCBr", "CC(=O)Nc1cc(-c2nc(-c3cn(C)nc3C(F)(F)F)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1.C[Si](C)(C)N=C=O", "CC(=O)Nc1cc(-c2nc(-c3cn(C)nc3C(F)(F)F)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1.NO", "CC(=O)Nc1cc(-c2nc(Br)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1.Cn1cc(B(O)O)c(C(F)(F)F)n1", "CC(=O)Nc1cc(-c2nc(-c3cn(C)nc3C(F)(F)F)c(-c3nccn3COCC[Si](C)(C)C)s2)ccn1.NCC(F)(F)F", "CC(=O)Nc1cc(-c2nc(Br)c(-c3nccn3COCC[Si](C)(C)C)c(C(F)(F)F)s2)ccn1.C[Si](C)(C)CCOCn1ccnc1B(O)O", "CC(=O)Nc1cc(-c2nc(-c3cn(C)nc3C(F)(F)F)c(I)s2)ccn1.C[Si](C)(C)CCOCn1ccnc1B(O)O"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "368": {"prediction": ["Cc1noc(-c2c(N)ncnc2[C@@H](C)c2nc3cccc(Br)c3c(=O)n2C2CC2)n1.Cn1cc(B(O)O)cn1", "Cc1noc(-c2c(N)ncnc2[C@@H](C)c2nc3cccc(F)c3c(=O)n2C2CC2)n1.Cn1cc(B(O)O)cn1", "Cc1noc(-c2c(N)ncnc2F)n1.Cn1cc(-c2cccc3nc(C(C)N)n(C4CC4)c(=O)c23)cn1", "Cc1noc(-c2c(N)ncnc2[C@@H](C)N)n1.Cn1cc(-c2cccc3nc(C(=O)O)n(C4CC4)c(=O)c23)cn1", "Cc1noc(-c2c(N)ncnc2F)n1.Cn1cc(-c2cccc3nc(C(C)N)n(C4CC4)c(Cl)c23)cn1", "Cc1noc(-c2c(N)ncnc2[C@@H](C)c2nc3cccc(Br)c3c(=O)n2C2CC2)n1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1", "Cc1noc(-c2c(N)ncnc2[C@@H](C)c2nc3cccc(OS(=O)(=O)C(F)(F)F)c3c(=O)n2C2CC2)n1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1", "Cc1noc(-c2c(N)ncnc2N[C@@H](C)c2nc3cccc(Br)c3c(=O)n2C2CC2)n1.Cn1cc(B(O)O)cn1", "Cc1noc(-c2c(N)ncnc2[C@@H](C)N)n1.Cn1cc(-c2cccc3nc(Cl)n(C4CC4)c(=O)c23)cn1", "Cc1noc(-c2c(N)ncnc2[C@@H](C)N)n1.Cn1cc(-c2cccc3nc(C(=O)O)c(C4CC4)nc23)cn1", "Cc1noc(-c2c(N)ncnc2F)n1.Cn1cc(-c2cccc3nc(C(=O)O)n(C4CC4)c(=O)c23)cn1", "Cc1noc(-c2c(N)ncnc2F)n1.Cn1cc(-c2cccc3nc(C(C)N)n(C4CC4)c(Cl)c3c2)cn1", "Cc1noc(-c2c(N)ncnc2[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2C2CC2)n1.Cn1cc(B(O)O)cn1", "Cc1noc(-c2c(N)ncnc2[C@@H](C)CN)n1.Cn1cc(-c2cccc3nc(C(=O)O)n(C4CC4)c23)cn1", "Cc1noc(-c2c(N)ncnc2F)n1.Cn1cc(-c2cccc3nc(C(C)N)n(C4CC4)c(=O)n23)cn1", "Cc1noc(-c2c(N)ncnc2Cl)n1.Cn1cc(-c2cccc3nc(C(C)N)n(C4CC4)c(=O)c23)cn1", "Cc1noc(-c2c(N)ncnc2F)n1.Cn1cc(-c2cccc3nc(C(C)N)nc(Cl)c23)cn1C1CC1", "Cc1noc(-c2c(N)ncnc2[C@@H](C)N)n1.Cn1cc(-c2cccc3nc(C(=O)O)n(C4CC4)c23)cn1", "Cc1noc(-c2c(N)ncnc2[C@H](C)c2nc3cccc(Br)c3c(=O)n2C2CC2)n1.Cn1cc(B(O)O)cn1", "Cc1noc(-c2c(N)ncnc2F)n1.Cn1cc(-c2cccc3nc(C(=O)O)n(C4CC4)c(=O)n23)cn1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "372": {"prediction": ["CC(=O)OC(C)=O.CC(C)Nc1nc2c(n1)CCN(C(=O)c1cc(Cl)ccc1F)CC2", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(nc1N1CCC(C(=O)c3cc(Cl)ccc3F)CC1)CNCC2", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(nc1N1CCC(C(=O)c3cc(Cl)ccc3F)CC1)CCNC2", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(nc1N1CCC(C(=O)c3cc(Cl)ccc3F)CC1)CCNCC2", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(n1)N(C1CCN(C(=O)c3cc(Cl)ccc3F)CC1)CC2", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(n1)CN(C(=O)c1cc(Cl)ccc1F)CC2", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(N3CCC(C(=O)c4cc(Cl)ccc4F)CC3)nc(N)nc2n1C", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(N3CCC(C(=O)c4cc(Cl)ccc4F)CC3)nc(N)nc2n1CCNC", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(nc1C(=O)c1cc(Cl)ccc1F)CCNCC2", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(nc1C(=O)c1cc(Cl)ccc1F)CCNC2", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(N3CCC(C(=O)c4cc(Cl)ccc4F)CC3)nc(N)cnc2n1C", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(n3CCC(C(=O)c4cc(Cl)ccc4F)CC3)nc(N)cc2n1C", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(N3CCC(C(=O)c4cc(Cl)ccc4F)CC3)nc(N)nc2n1CC", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(N3CCC(C(=O)c4cc(Cl)ccc4F)CC3)nc(N)cnc2n1", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(n2CCC(C(=O)c3cc(Cl)ccc3F)CC2)c(N)nc2n1CCNC2", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(nc1C(=O)c1cc(Cl)ccc1F)CCN(C1CCNCC1)CC2", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(n3CCC(C(=O)c4cc(Cl)ccc4F)CC3)nc(N)cc2n1CCNC", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(N3CCC(C(=O)c4cc(Cl)ccc4F)CC3)nc(N)nc2n1CCN", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(n1C1CCN(C(=O)c3cc(Cl)ccc3F)CC1)CNCC2", "CC(=O)OC(C)=O.CC(C)Nc1nc2c(n1)CCN(C(=O)c1cc(Cl)ccc1F)C2"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "376": {"prediction": ["O=C(C1CCNCC1)N1CCCCC1.O=C(O)c1cc2ccccc2n1Cc1ccc(F)cc1", "O=C(O)C1CCNCC1.O=C(c1cc2ccccc2n1Cc1ccc(F)cc1)N1CCC(C(=O)O)CC1", "C1CCN(C(=O)C2CCNCC2)CC1.O=C(O)c1cc2ccccc2n1Cc1ccc(F)cc1", "Fc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1.Fc1ccc2c(c1)CN2C(=O)C1CCNCC1", "O=C(c1ccccc1)N1CCC(C(=O)O)CC1.O=C(c1cc2ccccc2n1Cc1ccc(F)cc1)N1CCCCC1", "O=C((C1CCNCC1)N1CCCCC1.O=C(O)c1cc2ccccc2n1Cc1ccc(F)cc1", "O=C(Cl)N1CCCCC1.O=C(c1cc2ccccc2n1Cc1ccc(F)cc1)N1CCC(C(=O)O)CC1", "O=C(c1cc2ccccc2n1Cc1ccc(F)cc1)N1CCC(C(=O)O)CC1.O=C(C1CCNCC1)N1CCCCC1", "Fc1ccc(C(=O)N2CCCCC2)cc1.O=C(O)c1cc2ccccc2n1Cc1ccc(F)cc1", "O=C(c1ccccc1)N1CCC(C(=O)N2CCCCC2)CC1.O=C(O)c1cc2ccccc2n1Cc1ccc(F)cc1", "O=C(C1CCNCC1)N1CCCCC1.O=C(c1cc2ccccc2n1Cc1ccc(F)cc1)N1CCC(C(=O)O)CC1", "O=C(Cl)C1CCNCC1.O=C(c1cc2ccccc2n1Cc1ccc(F)cc1)N1CCC(C(=O)O)CC1", "Fc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1.Fc1ccc2c(c1)CC(C1CCNCC1)N2", "Fc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1.O=C(c1cc2ccccc2n1Cc1ccc(F)cc1)N1CCCCC1", "O=C(C1CCNCC1)N1CCC(C(=O)O)CC1.O=C(c1cc2ccccc2n1Cc1ccc(F)cc1)N1CCCCC1", "Fc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1.Fc1ccc2c(c1)CNC2", "O=C((C1CCNCC1)C1CCNCC1.O=C(O)c1cc2ccccc2n1Cc1ccc(F)cc1", "C1CCNCC1.O=C(O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(F)cc2)CC1", 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"ClCCCBr.O=c1coc2ccccc2n1CCCO", "ClCCCBr.O=c1coc2ccccc2n1", "ClCCCBr.O=c1ccc2c(c1)NC(=O)CO2", "ClCCCBr.O=c1cOc2ccccc2[nH]1", "ClCCCBr.O=c1coc2ccccc2N1CCCBr", "ClCCCBr.O=c1coc2ccccc2N1CCCO", "ClCCCBr.O=c1cc2ccccc2[nH]1", "ClCCCBr.O=c1)COc2ccccc2N1", "ClCCCBr.O=c1c[nH]c2ccccc12", "ClCCCBr.O=c1coc2ccccc2[SiH2]1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2640": {"prediction": ["COC(=O)C(C)(C)C/C=C/c1ccc2cnc(C(C)O[Si](C)(C)C(C)(C)C)nc2c1", "CCOC(=O)/C(C)(C)C=C/C(C)(C)C(=O)O.CC(O[Si](C)(C)C(C)(C)C)c1ncc2ccc(Br)cc2n1", "CCOC(=O)/C(C)(C)C=C/c1ccc2cnc(C(C)O[Si](C)(C)C(C)(C)C)nc2c1", "CCOC(=O)/C(C)(C)C)CC#Cc1ccc2cnc(C(C)O[Si](C)(C)C(C)(C)C)nc2c1", "CCOC(=O)/C(C)(C)C=C/C(C)(C)C(=O)O.CC(O)c1ncc2ccc(Br)cc2n1", "COC(=O)/C(C)(C)C=C/c1ccc2cnc(C(C)O[Si](C)(C)C(C)(C)C)nc2c1", "COC(=O)C(C)(C)C/C=C/C(C)(C)C(=O)O.CC(O[Si](C)(C)C(C)(C)C)c1ncc2ccc(Br)cc2n1", "COC(=O)/C(C)(C)C=C/COc1ccc2cnc(C(C)O[Si](C)(C)C(C)(C)C)nc2c1", 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"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)sCC2", "C[C@H]1COCCN1.Clc1nc(Cl)2c(n1)SCC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)-c1ccsc1CSCC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)CSCC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)SCC4", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)-c1ccsc1SCC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(s1)CCS2", "C[C@H]1COCCN1c1nc(Cl)nc2c1SCC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(s1)CCSC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)-c1sccc1CS2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)OCC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)-c1ccsc1CCS2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)-c1sccc1CSC2", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)-c1nccs1", "C[C@H]1COCCN1.Clc1nc(Cl)c2c(n1)[S-]CC2"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "5220": {"prediction": ["CCOCCBr.O=Cc1ccc(O)c(O)c1", "CCOCCCl.O=Cc1ccc(O)c(O)c1", "CCOCCO.O=Cc1ccc(O)c(O)c1", "CCOCCOc1ccc(CO)cc1OC", "CCOCCOc1ccc(CO)cc1OCC", "CCOCCCBr.O=Cc1ccc(O)c(O)c1", "CCOCCOc1ccc(COCCOC)cc1OC", "CCOCCOc1ccc(C2OCCO2)cc1OC", "CCOCCOc1ccc(CO)cc1OCCOC", "CCOCCOc1ccc(CO)cc1OCCO[Si](C)(C)C(C)(C)C", "CCOCCOc1ccc(C=O)cc1OC", "CCOCCOc1ccc(COC)cc1OC", "CCOCCBr.O=Cc1ccc(OO)c(O)c1", "CCO.O=Cc1ccc(O)c(O)c1", "CCOCCOc1ccc(CO)cc1OCCO", "CCOCCF.O=Cc1ccc(O)c(O)c1", "CCOCCOc1ccc(C3OCCO3)cc1OC", "CCOCCOc1ccc(CO)cc1OCCO3", "CCOCCBr.O=Cc1ccc(O)cc1O", "CCOCCOc1ccc(C2OCCO2)cc1OCC"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "5224": {"prediction": ["CSCC1CNC1.Cc1nc(Cl)ccc1Br", "C[S-].Cc1nc(Cl)ccc1Br.Cc1nc(CCl)cs1", "C[S-].Cc1nc(Cl)ccc1Br.Cc1nc(CSCC2CNC2)co1", "C[S-].Cc1nc(N2CC(CCl)C2)ccc1Br", "C[S-].Cc1nc(Cl)ccc1Br.Cc1nc(CSCC2CNC2)cs1", "C[S-].Cc1nc(Cl)ccc1Br.Cc1nc(CS)cs1", "C[S-].Cc1nc(Cl)ccc1Br.Cc1nc(CSCC2CNC2)ccc1Br", "C[S-].Cc1nc(N2CC(CI)C2)ccc1Br", "C[S-].Cc1nc(N2CC(COS(C)(=O)=O)C2)ccc1Br", "C[S-].Cc1nc(Cl)ccc1Br.CSCC1CNC1", "C[S-].Cc1nc(Cl)ccc1Br.Cc1nc(S)ccc1Br", "C[S-].Cc1nc(F)ccc1Br.Cc1nc(CCl)cs1", "C[S-].Cc1nc(Br)ccc1Br.Cc1nc(CCl)cs1", "C[S-].Cc1nc(N2CC(CBr)C2)ccc1Br", "C[S-].Cc1nc(Cl)ccc1Br.Cc1nc(CS)co1", "C[S-].Cc1nc(Cl)ccc1Br.Cc1nc(CSCC2CNC2)cnc1Br", "C[S-].Cc1nc(Cl)ccc1Br.Cc1nc(CSCC2CNC2)cnc1", "C[S-].Cc1nc(Cl)ccc1Br.Cc1nc(SCC2CNC2)cs1", "C[S-].Cc1nc(Cl)ccc1Br.Cc1nc(CCl)co1", "C[S-].Cc1nc(Cl)ccc1Br.Cc1nc(CSCC2CNC2)ncc1Br"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "5228": {"prediction": ["Nc1ccc(C(F)(F)F)cc1N.O=C(O)c1ccc2[nH]c(Nc3c(Cl)cccc3Cl)nc2c1", "Nc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1N.O=C(O)c1ccc2[nH]c(Nc3c(Cl)cccc3Cl)nc2c1", "Nc1ccccc1C(F)(F)F.O=C(O)c1ccc2[nH]c(Nc3c(Cl)cccc3Cl)nc2c1", "Nc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1N.O=C(O)c1ccc2[nH]c(Cl)nc2c1", "Nc1ccc2[nH]c(Nc3c(Cl)cccc3Cl)nc2c1.O=C(O)c1ccccc1C(F)(F)F", "Nc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1N.O=C(O)c1ccc2nc(Cl)ncc2c1", "Nc1ccc(C(F)(F)F)c(N)c1.O=C(O)c1ccc2[nH]c(Nc3c(Cl)cccc3Cl)nc2c1", "Nc1ccc2[nH]c(Nc3c(Cl)cccc3Cl)nc2c1.O=C(O)c1ccccc1Nc1ccccc1C(F)(F)F", 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"CC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)c1cncnc1", "CC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C1", "CC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)C1cCN(C(c2ccccc2)c2ccccc2)C1", "CC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)C1CN(C(c2ccccc2)C(c2ccccc2)C1", "CC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)C1CN(C(=O)OCc2ccccc2)C1", "CC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)C1CN(C(c2ccccc2)OCc2ccccc2)C1", "CC(C)(C)OC(=O)NC(C(=O)OC(C)(C)C)C1CN(C(c2ccccc2)c2ccccc2)C1", "CC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)C1CN(C(c2ccccc2)=O)C1", "CC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)C1CN(C(c2ccccc2)cccc2)C1", "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC(N)C1CN(C(c2ccccc2)c2ccccc2)C1", "CC(C)(C)OC(=O)NC(NC(=O)OC(c1ccccc1)c1ccccc1)C1CN(C(c2ccccc2)c2ccccc2)C1", "CC(C)(C)OC(=O)C(NC(=O)OC(C)(C)C)C1CN(C(c2ccccc2)c2ccccc2)C1", "CC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)C1CCN(C(c2ccccc2)c2ccccc2)C1", "CC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)C1CN(C(c2ccccc2)P(=O)(OC)OCc2ccccc2)C1", "CC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)C1C[N+](=O)[O-]", "CC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)C1CN(Br)C1", "CC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)C1CN(C(c2ccccc4)cccc2)C1", "CC(C)(C)OC(=O)NC(CNC(=O)OC(C)(C)C)C1CN(C(c2ccccc2)c2ccccc2)C1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "5236": {"prediction": ["COC(=O)c1nc(C#N)cs1", "CCOC(=O)c1nc(C#N)cs1", "NC(=O)c1csc(CO)n1", "NC(=O)c1csc(C=O)n1", "N#Cc1csc(C=O)n1", "CC(C)(C)OC(=O)c1nc(C#N)cs1", "CCOC(=O)c1nc(C#C[Si](C)(C)C)cs1", "CNC(=O)c1nc(C#N)cs1", "COC(=O)c1nc(C#C[Si](C)(C)C)cs1", "CC(C)(C)[Si](C)(C)OCc1nc(C#N)cs1", "N#Cc1csc(C(=O)O)n1", "C#CC(=O)OCc1nc(C#N)cs1", "C#CC(C)=O.NC(=S)CCl", "COC(=O)c1nc(C#C)cs1", "CCOC(=O)c1csc(C#N)n1", "N#C[Cu].OCc1nc(Br)cs1", "COC(=O)c1csc(C#N)n1", "C#Cc1csc(C=O)n1", "C#CC(C#N)=S.OCc1nc(Br)cs1", "C)OC(=O)c1nc(C#N)cs1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "5240": {"prediction": ["COc1ccc2c(c1Cl)CC(=Cc1ccc(SC(F)(F)F)cc1)C2=O", "COc1ccc2c(c1Cl)C(=O)C(Cc1ccc(SC(F)(F)F)cc1)C2=O", 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["COC(=O)c1ccc2nc(N(C)C(C)C)c(-c3ccncc3)nc2c1", "COC(=O)c1ccc2c(c1)nc(N(C)C(C)C)n2-c1ccncc1", "COC(=O)c1ccc2c(c1)nc(N(C)C(C)C)nc2cc1-c1ccncc1", "COC(=O)c1ccc2c(c1)nc(N(C)C(C)C)c(-c1ccncc1)n2", "COC(=O)c1ccc2c(c1)nc(N(C)C(C)C)nc2c1-c1ccncc1", "COC(=O)c1ccc2c(N(C)C(C)C)nc(-c3ccncc3)nc2c1", "COC(=O)c1ccc2c(c1)nc(N(C)C(C)C)[n+]2c1ccncc1", "COC(=O)c1ccc2c(c1)nc(N(C)C(C)C)nc2-c1ccncc1", "COC(=O)c1ccc2c(c1)nc(N(C)C(C)C)n2Cc1ccncc1", "COC(=O)c1ccc2c(c1)nc(N(C)C(C)C)[n+]2c1-c1ccncc1", "COC(=O)c1ccc2nc(N(C)C(C)C)nc(-c3ccncc3)c2c1", "COC(=O)c1ccc2c(N(C)C(C)C)c(-c3ccncc3)nc2c1", "COC(=O)c1ccc2c(c1)nc(N(C)C)c(-c1ccncc1)n2", "COC(=O)c1ccc2nc(NC)c(-c3ccncc3)nc2c1", "COC(=O)c1ccc2c(c1)c(N(C)C(C)C)nc(-c1ccncc1)n2", "COC(=O)c1ccc2c(N(C)C(C)C)nc(-c3ccncc3)c2c1", "COC(=O)c1ccc2nc(-c3ccncc3)c(N(C)C(C)C)nc2c1", "COC(=O)c1ccc2c(c1)nc(N(C)C(C)C)n2Nc1ccncc1", "COC(=O)c1ccc2c(-c3ccncc3)c(N(C)C(C)C)nc2c1", "COC(=O)c1ccc2c(c1)N(C)C(C)N2c1ccncc1"], "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", "Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccccc3)cc21.OB(O)c1ccccc1", "Cn1C(=O)N(CC(C)(C)C)c2ccc(Br)cc21.OB(O)c1ccccc1", "Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccccc3)cc21", "CN1C(=O)N(CC(C)(C)C)c2ccc(Br)cc21.OB(O)c1ccccc1", "Cn1C(=O)n(CC(C)(C)C)c2ccc(Br)cc21.OB(O)c1ccccc1", "Brc1ccccc1.Cn1c(=O)[nH]c2ccc(-c3ccccc3)cc21", "Cn1c(=O)n(CC(C)(C)C)c2ccc(OS(=O)(=O)C(F)(F)F)cc21.OB(O)c1ccccc1", "Cn1c(=O)n(CC(C)(C)F)c2ccc(Br)cc21.OB(O)c1ccccc1", "Cn1c(=O)n(CC(C)(C)CN)c2ccc(Br)cc21.OB(O)c1ccccc1", "Cn1c(=O)n(CC(C)(C)C)c2ccc(Br)cc12.OB(O)c1ccccc1", "Cn1c(=O)n(CC(C)(C)C)c2ccc(Br)cc21.OBc1ccccc1", "CCn1c(=O)n(CC(C)(C)C)c2ccc(Br)cc21.OB(O)c1ccccc1", "Cn1c(=O)n(CC(C)(C)C)c2ccc(Br)cc21.OB(O)c2ccccc2", "Cn1c(=O)n(CC(C)(C)C)cc2ccc(Br)cc21.OB(O)c1ccccc1", "Cn1c(=O)n(CC(C)(C)CO)c2ccc(Br)cc21.OB(O)c1ccccc1", "Cn1c(=O)n(CC(C)(C)C=O)c2ccc(Br)cc21.OB(O)c1ccccc1", "CC1(C)C(=O)N(CC(C)(C)C)c2ccc(Br)cc21.OB(O)c1ccccc1", "Cn1c(=O)n(CC(C)(C)C)c2ccc(Br)cc21.OB(O)cccc1", "Cn1c(=O)n(CC(C)(C)C)c2cccc(Br)c21.OB(O)c1ccccc1"], "score": [0, 0, 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", 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"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.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", "NCC1CC1.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CC1CC1)CC1CC1", "NC1CC1.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)N(CC1CC1)CC1CC1", "NC1CC1.O=Cc1cnc2ccccc2c1N(CC1CC1)CC1CC1", "Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=Cc1cnc2ccccc2c1N(CC1CC1)CC1CC1", "NC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC1CC1.O=Cc1cnc2ccccc2c1N(CC1CC1)CC1CC1", "NC1CC1.O=Cc1cnc2ccccc2c1N(CC1CC1)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", "NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=Cc1cnc2ccccc2c1N(CC1CC1)CC1CC1", "NCC1CC1.O=Cc1cnc2ccccc2c1N(CC1CC1)CC1CC1", "N#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)c1cnc2ccccc2c1N(CC1CC1)CC1CC1", "NC1CC1.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=Cc1cnc2ccccc2c1NCC1CC1", "NCC1CC1.O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CC1CC1)C1CC1", "NCc1ccc(C(F)(F)F)c(C(F)(F)F)c1.O=Cc1cnc2ccccc2c1N(CC1CC1)CC1CC1"], "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", "C=CC(=O)NCCNc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c4CCCC5)c3=O)cn(C)c2=O)n1.CI", "C=CC(=O)OCCNc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c4c(sc5C4=O)CCCC5)c3CO[Si](C)(C)C(C)(C)C)cn(C)c2=O)n1", 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"O=Cc1sccc1Br.OB(O)c1ccccc1", "Brc1ccccc1.O=Cc1sccc1[Sn](CCCC)(CCCC)c1ccccc1", "Brc1ccccc1I.O=Cc1sccc1B(O)O", "Brc1ccsc1.O=Cc1sccc1B(O)O", "Brc1cccnc1.O=Cc1sccc1B(O)O", "Brc1ccccc1.C[Sn](C)(C)c1ccsc1C=O", "Brc1cccs1.O=Cc1sccc1B(O)O", "Brc1ccc(Br)cc1.O=Cc1sccc1B(O)O", "Brc1ccccc1-c1ccsc1.CN(C)C=O", "Brc1ccccc1.O=c1sccc1B(O)O", "Brc1ccccc1.O=Cc1sccc1[Zn+]", "Brc1ccccc1B(O)O.O=Cc1sccc1Br", "Brc1ccccc1.O=Cc1sccc1[Sn](CCCC)(CCCC)CCCC", "Brc1cccc(Br)c1.O=Cc1sccc1B(O)O"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "4650": {"prediction": ["C[O-].Clc1cnc2ccc(Br)cc2n1", "CO.Clc1cnc2ccc(Br)cc2n1", "C[O-].Brc1cnc2ccc(Br)cc2n1", "C[O-].Fc1cnc2ccc(Br)cc2n1", "Brc1ccc2ncc(Br)nc2c1.C[O-]", "C[O-].Clc1cnc2ccc(Br)nc2n1", "C[O-].Clc1ccc2ccc(Br)cc2n1", "C[O-].Clc1Cnc2ccc(Br)cc2n1", "Clc1cnc2ccc(Br)cc2n1.C[O-]", "C[O-].Clc1ncc2ccc(Br)cc2n1", "C[O-].Nc1ccc(Br)cc1Nc1ncc(Br)nc1Br", "C[O-].Nc1ccc(Br)cc1CBr", "C[O-].Clc1cnc2ccc(BrBr)cc2n1", "C[O-].Ic1cnc2ccc(Br)cc2n1", 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"CC(NC(=O)OCc1ccccc2)c1nc(-c2ccccc2)c[nH]1", "CC()c1nc(-c2ccccc2)c[nH]1.NC(=O)OCc1ccccc1", "C(NC(=O)OCc1ccccc1)c1nc(-c2ccccc2)c[nH]1", "CC(NC(=O)Oc1ccccc1)c1nc(-c2ccccc2)c[nH]1", "CC(NC(=O)OCc1ccccc1)c1nc(-c2ccccc2)c[SiH2]1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "5354": {"prediction": ["C=CCOC(=O)N(CC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1C[C@H]1c1ccccc1", "C=CCOC(=O)N(CC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1c1ccccc1", "BrCC1CCN(C(=O)OC(C)(C)C)CC1.OB(O)[C@@H]1C[C@H]1c1ccccc1", "C=CCOC(=O)N(CC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1c[C@H]1c1ccccc1", "BrCC1CCN(C(=O)OC(C)(C)C)CC1.OB(O)c1ccncc1", "C=CCOC(=O)N(CC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1c2ccccc2)C[C@H]1c1ccccc1", "BrCC1CCN(C(=O)OC(C)(C)C)CC1.OB(O)C1CC1c1ccccc1", "C=CCOC(=O)N(CC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1C[SiH]c1ccccc1", "BrCC1CCN(C(=O)OC(C)(C)C)CC1.C=CCO", "BrCC1CCN(C(=O)OC(C)(C)C)CC1.OB(O)c1ccccc1", "BrCC1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)N[C@@H]1C[C@H]1c1ccccc1", "BrCC1CCN(C(=O)OC(C)(C)C)CC1.Oc1ccccc1", "C=CCOC(=O)N(CC1CCN(C(=O)OC(C)(C)C)C1)[C@@H]1C[C@H]1c1ccccc1", "C=CCOC(=O)N(Cc1ccncc1)[C@@H]1C[C@H]1c1ccccc1", "C=CCOC(=O)N(CC1CC1c1ccncc1)[C@@H]1C[C@H]1c1ccccc1", "C=CCOC(=O)N(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ccncc1", "BrCC1CCN(C(=O)OC(C)(C)C)CC1.OCC1CCNCC1", "C=CCOC(=O)N(CC#CCN)[C@@H]1C[C@H]1c1ccccc1", "C=CCOC(=O)N(CC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1c2ccccc2)C[C@H]1Cc1ccccc1", "CC=CCOC(=O)N(CC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1C[C@H]1c1ccccc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "5358": {"prediction": ["CCOC(=O)c1c(OC)nc2cc(C(F)(F)F)cnc2c1C=O", "CCOC(=O)c1c(OCC)nc2cc(C(F)(F)F)cnc2c1C", "CCOC(=O)c1c(OCC)nc2cc(C(F)(F)F)cnc2c1C=O", "CCOC(=O)c1c(O)nc2cc(C(F)(F)F)cnc2c1C=O", "CCOC(=O)c1c(C)nc2cc(C(F)(F)F)cnc2c1C=O", "CCOC(=O)c1c(O)nc2cc(C(F)(F)F)cnc2c1C", "CCOC(=O)c1c(OC)nc2cc(C(F)(F)F)cnc2c1C(C)=O", "CCOC(=O)c1c(OC)nc2cc(C(F)(F)F)cnc2c1C", "CCOC(=O)c1c(OC(C)=O)nc2cc(C(F)(F)F)cnc2c1C", "CCOC(=O)c1c(OCC)nc2cc(C(F)(F)F)cnc2c1C(C)=O", 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"COCCBr.O=c1[nH]nc(Cl)c2cCccc12", "COCCBr.O=c1[nH]nc2c(Cl)nc3ccccc3c12", "COCCBr.O=c1c2ccccc2c(Cl)n[nH]1", "COCCBr.O=c1[nH]nc2c(Cl)nccc12"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "5370": {"prediction": ["Cc1noc(C)c1-c1cc(I)c2nc(C3CCOC3)[nH]c2c1.O=C(OO)c1cccc(Cl)c1", "Cc1noc(C)c1-c1cc(N)c2nc(C3CCOC3)[nH]c2c1.O=C(OO)c1cccc(Cl)c1", "Cc1noc(C)c1-c1cc(I)c2nc(C3CCO3)[nH]c2c1.O=C(OO)c1cccc(Cl)c1", "Cc1noc(C)c1-c1cc(N)c2nc(C3=CCO3)[nH]c2c1", "Cc1noc(C)c1-c1cc(N)c2nc(C3=CCO3)[nH]c2c1.O=C(OO)c1cccc(Cl)c1", "Cc1noc(C)c1-c1cc(N)c2nc(C3CCO3)[nH]c2c1.O=C(OO)c1cccc(Cl)c1", "Cc1noc(C)c1-c1cc(I)c2nc(C3=CCO3)[nH]c2c1.O=C(OO)c1cccc(Cl)c1", "Cc1noc(C)c1-c1cc(N)c(N)c(C#CCO)c1.O=C(O)C1CCO1", "Cc1noc(C)c1-c1cc(N)c(N)c(C=O)c1.O=C(O)C1CCO1", "Cc1noc(C)c1-c1cc(N)c(N)c(I)c1.O=C(O)C1CCO1", "Cc1noc(C)c1-c1cc(N)c2nc(C3CCOC3)[nH]c2c1.O=C(O)C(F)(F)F", "Cc1noc(C)c1-c1cc(N)c(C#CCO)c(N)c1.O=C(O)C1CCO1", "Cc1noc(C)c1-c1cc(N)c2nc(C3CCO3)[nH]c2c1.O=C(O)C(F)(F)F", 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"FC(F)(F)Cn1cc(Br)cn1.CCOC(=O)c1cccc(Sc2c(C)[nH]c3cc(Cl)ccc23)c1", "CCOC(=O)c1cccc(Sc2c(C)[nH]c3cc(Cl)ccc23)c1.FC(F)(F)Cn5cc(Br)cn1", "CCOC(=O)Cc1cccc(Sc2c(C)[nH]c3cc(Cl)ccc23)c1.FC(F)(F)Cn1cc(Br)cn1", "CCOC(=O)c1cccc(Sc2c(C)[nH]c3cC(Cl)ccc23)c1.FC(F)(F)Cn1cc(Br)cn1", "CCOC(=O)c1cccc(Sc2c(C)[nH]c4cc(Cl)ccc34)c1.FC(F)(F)Cn1cc(Br)cn1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "351": {"prediction": ["CC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C.Cc1cnc(N2CCC([C@]3(C)Cc4cc(Cl)ncc4O3)CC2)nc1", "CC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C.Cc1cnc(N2CCC(n3cc4cc(Br)ncc4o3)CC2)nc1", "CC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C.Cc1cnc(N2CCC(n3c(C)cc4cc(Cl)ncc4O3)CC2)nc1", "CC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C.Cc1cnc(N2CCC(n3cc(C4=CCNCC4)ncc3O3)CC2)nc1", "CC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C.Cc1cnc(N2CCC([C@]3(C)Cc4cc(Br)ncc4O3)CC2)nc1", "CC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C.Cc1cnc(N2CCC(n3c(C)cc4cc(Cl)ncc43)CC2)nc1", "CC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C.Cc1cnc(N2CCC(n3c(C)cc4cc(Br)ncc4O3)CC2)nc1", "CC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C.Cc1cnc(N2CCC(n3cc4cc(Cl)ncc4o3)CC2)nc1", "CC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C.Cc1cnc(N2CCC(n3cc(C4=CCNCC4)nc3O3)CC2)nc1", "CS(=O)(=O)N1CC=C(c2cc3c(cn2)O[C@@H](C)C3)CC1.Cc1cnc(N2CCC([C@]3(C)Cc4ccc(Br)nc4)CC2)nc1", "CCOC(=O)O[C@]1(C)Cc2cc(C3=CCN(S(C)(=O)=O)CC3)ncc2O1.Cc1cnc(N2CCC(N)CC2)nc1", "CS(=O)(=O)N1CC=C(c2cc3c(cn2)O[C@@H](C)C3)CC1.Cc1cnc(N2CCC([C@]3(C)Cc4ccc(Br)nc43)CC2)nc1", "CCOC(=O)[C@]1(C)Cc2cc(C3=CCN(S(C)(=O)=O)CC3)ncc2O1.Cc1cnc(N2CCC(N)CC2)nc1", "CC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C.Cc1cnc(N2CCC(n3c(C)cc4cc(Cl)ncc4o3)CC2)nc1", "CC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C.Cc1cnc(N2CCC(OS(C)(=O)=O)CC2)nc1", "CC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C.Cc1cnc(N2CCC(n3c(C)cc4cc(Br)ncc4o3)CC2)nc1", "CC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C.Cc1cnc(N2CCC(n3c(C)cc4cc(Br)ncc43)CC2)nc1", "CCOC(=O)O[C@]1(C)Cc2cc(C3=CCN(S(C)(=O)=O)CC3)ncc2O1.Cc1cnc(N2CCC([Sn](C)(C)C)CC2)nc1", "CC1(C)OB(C2=CCN(S(C)(=O)=O)CC2)OC1(C)C.Cc1cnc(N2CCC(n3cc4cc(I)ncc4o3)CC2)nc1", "CS(=O)(=O)N1CC=C(c2cc3c(cn2)O[C@@H](C)C3)CC1.Cc1cnc(N2CCC([C@]4(C)Cc5ccc(Br)nc5)CC2)nc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "355": {"prediction": ["CCCC#CC(=O)O.Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12", "CCCCC(=O)O.Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12", "CCCCC#CC(=O)O.Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12", "CCCC[C@H](C(=O)O)C(=O).Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12", "CCCCC(=O)O.Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccn3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12", "CCCC#CC(=O)O.Nc1nccn2c(-c3ccc(C(=O)Nc4ccccn4)cc3)nc([C@@H]3CCCN3)c12", "CCCC)C#CC(=O)O.Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12", "CCCC)C(=O)O.Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12", "CCCC[Sn](C#CC)(CCCC)CCCC.Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)O)cc3)c12", "CCCC[Sn](CCCC)(CCCC)C#CC(=O)O.Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12", "CCCC/C=C/C(=O)O.Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12", "CCCC[C@H](C(=O)O)C(=O)CCC.Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12", "CCCCC(=O)O.Nc1nccn2c([C@@H]3CCCN3C(=O)Nc3ccccn3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12", "CCCCB(O)O.Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12", "CCCC(=O)O.Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12", "CCCC)CC(=O)O.Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12", "CCCC#CC(=O)O.Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccn3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12", "CCCC#CC(=O)O.Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)cO12", "CCCCC(=O)O.Nc1nccn2c([C@@H]3CCCN3C(=O)c3ccc(C(=O)Nc4ccccn4)cc3)nc(-c3ccccn3)c12", "CCCC[C@]1(C(=O)O)CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.CCCC#N"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "359": {"prediction": ["OCCBr.Oc1ccc(Br)cc1-c1cc2ccccc2[nH]1", "BrCCBr.Oc1ccc(Br)cc1-c1cc2ccccc2[nH]1", "FCCBr.Oc1ccc(Br)cc1-c1cc2ccccc2[nH]1", "Nc1ccc(Br)cc1O.OCCBr", "NCCBr.Oc1ccc(Br)cc1-c1cc2ccccc2[nH]1", "Nc1cc(Br)ccc1O.OCCBr", "Nc1ccc(Br)cc1-c1cc2ccccc2[nH]1.OCCBr", "Nc1ccc(Br)cc1O.O=C(O)c1cc2ccccc2[nH]1", "Nc1ccc(Br)cc1O.O=Cc1cc2ccccc2[nH]1", "OB(O)CCBr.Oc1ccc(Br)cc1-c1cc2ccccc2[nH]1", "OCCBr.Oc1ccc(BrBr)cc1-c1cc2ccccc2[nH]1", "OCCBr.Oc1ccc(Br)cc1-c1cc2ccCcc2[nH]1", "Nc1ccc(Br)cc1O.OCCBr)c1cc2ccccc2[nH]1", "O)CCBr.Oc1ccc(Br)cc1-c1cc2ccccc2[nH]1", "OCBr.Oc1ccc(Br)cc1-c1cc2ccccc2[nH]1", "OCCBr.Oc1ccc(Br)cc1-c1cc3ccccc3[nH]1", "Nc1ccc(Br)cc1O.OCCBr.OCCBr", "Nc1cc(Br)ccc1O.O=C(O)c1cc2ccccc2[nH]1", "OCCOc1ccc(Br)cc1-c1cc2ccccc2[nH]1", "Nc1cc(Br)ccc1O.OCCBr.OCCBr"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "363": {"prediction": ["CI.COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(Cc3ccc(C#N)cc3)c(=O)n2C1c1ccc(C#N)cc1", "CI.COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(Cc3ccc(CO)cc3)c(=O)n2C1c1ccc(C#N)cc1", "CN(C)C.COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(Cc3ccc(CBr)cc3)c(=O)n2C1c1ccc(C#N)cc1", "CN(C)C.COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(Cc3ccc(C#N)cc3)c(=O)n2C1c1ccc(C#N)cc1", "CN(C)C.COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(Cc3ccc(CO)cc3)c(=O)n2C1c1ccc(C#N)cc1", "CI.COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(Cc3ccc(CN(C)C)cc3)c(=O)n2C1c1ccc(C#N)cc1", "CI.COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nN(Cc3ccc(C#N)cc3)C(=O)N2C1c1ccc(C#N)cc1", "CI.COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nN(Cc3ccc(C#N)cc3)c(=O)n2C1c1ccc(C#N)cc1", "CI.COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2Cc2ccc(C#N)cc2)C(c2ccc(C#N)cc2)=N1", "CI.COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1", "CI.COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2Cc2ccc(C#N)cc2)c(=O)n1Cc1ccc(C#N)cc1", "COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(Cc3ccc(CBr)cc3)c(=O)n2C1c1ccc(C#N)cc1.C[Si](C)C", 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"CI.Cc1c(Br)cccc1-n1c(=O)nc2cccc(F)c21", "CI.Cc1c(Br)cccc1-n1c(=O)c2cccc3ccc(F)c2[nH]c1=O", "CI.Cc1c(Br)cccc1-n1c(=O)c2cccc(F)c2[nH]c1=S", "CI.Cc1c(Br)cccc1-n1c(=O)c2ccnc(F)c2[nH]c1=O", "CI.Cc1c(Br)cccc1-n1c(=O)c2cc(F)cc(F)c2[nH]c1=O", "CI.Cc1c(Br)cccc1-n1c(=O)2cccc(F)c2[nH]c1=O", "CI.Cc1c(Br)cccc1-n1c(=O)nc2cccc(F)c2n1-c1cccc(Br)c1", "CI.Cc1c(Br)cccc1-n1c(=O)c2cccc(F)c4[nH]ccc2c1=O"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "759": {"prediction": ["CC(C)(C)OC(=O)c1c[nH]c2ccc(Cl)cc12.O=C(CBr)OCc1ccccc1", "CC(C)(C)OC(=O)c1c[nH]c2ccc(Cl)cc12.O=C(CCl)OCc1ccccc1", "CC(C)(C)OC(=O)c1c[nH]c2ccc(Cl)cc12.O=C(Cl)OCc1ccccc1", "CC(C)(C)OC(=O)CSc1c[nH]c2ccc(Cl)cc12.O=C(CBr)OCc1ccccc1", "CC(C)(C)OC(=O)c1c[nH]c2ccc(Cl)cc12.O=C(OCc1ccccc1)CBr", "CC(C)(C)OC(=O)[nH]c2ccc(Cl)cc12.O=C(CBr)OCc1ccccc1", "CC(C)(C)OC(=O)C#CC(=O)OCc1ccccc1.O=C(CBr)OCc1ccccc1", "CC(C)(C)OC(=O)C1CNc2ccc(Cl)cc21.O=C(CBr)OCc1ccccc1", "CC(C)(C)OC(=O)CSc1ccc(Cl)cc1.O=C(CBr)OCc1ccccc1", 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"CC(C)(C)OC(=O)N1CCc2c(ccc(-n3ccc(-c4ccc(C(F)(F)F)cc4)cc3=O)n2)C1", "CC(C)(C)OC(=O)N1CCc2ccOc3cc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)ccc31"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "767": {"prediction": ["C=O.CNCCc1cn(-c2ccc3ncccc3c2)c2ccc(C)cc12", "C=O.CNCCc1cn(-c2ccc3ncccc3c2)c2cc(C)ccc12", "C=O.CNCCc1cn(-c2ccc3ncccc3c2)c2cc(C)ccc2n1", "C=O.CNCCc1cn(Cc2ccc3ncccc3c2)c2ccc(C)cc12", "C=O.CNCCc1cn(-c2ccc3ncccc3c2)c2c1cc(C)ccc12", "C=O.CNCCc1cn(-c2ccc3ncccc3c2)c2c1ccc(C)cc12", "C=O.CNCCc1cn(C)c2ccc(-c3ccc4ncccc4c3)cc12", "C=O.CNCCc1cn(-c2ccc3ncccc3c2)c2ccc(C)cc2n1", "C=O.CNCCc1cn(Cc2ccc3ncccc3c2)c2cc(C)ccc12", "C=O.CNCCc1cn(-c2ccc3ncccc3c2)c2cc(C)ccc2c1", "C=O.CNCCc1cn(-c2ccc3ncccc3c2)c2c1CCNC2", "C=O.CNCc1cn(-c2ccc3ncccc3c2)c2ccc(C)cc12", "C=O.Cc1ccc2c(c1)c1c(n2-c2ccc3ncccc3c2)CCNC1", "C=O.CNCCc1cn(-c2ccc3ncccc3c2)c2cc(C)ccc21", "C=O.CNCCc1cn(C)c2ccc(-n3ccc4ncccc4c3)cc12", "C=O.CNCCc1cn(C)c2ccc(F)cc12.Nc1ccc2ncccc2c1", "C=O.CNCCc1cn(C)c2ccc(F)cc12.Cc1ccc2ncccc2c1", "C=O.CNCCc1cn(-c2ccc3ncccc3c2)c2ccc(C)cc2c1", "C=O.CNCCc1cn(Cc2ccc3ncccc3c2)c2cc(C)ccc2n1", "C=O.CNCc1ccc2c(c1)c1c(n2-c2ccc3ncccc3c2)CCN(C)C1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "771": {"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(N)CC(C)C.O=C(Cl)Cc1ccc(O)cc1", "Cc1cc(Cl)ccc1C(N)CC(C)CC.O=C(O)Cc1ccc(O)cc1", "Cc1cc(Cl)ccc1C(N)(CC(C)C)CC(C)C.O=C(O)Cc1ccc(O)cc1", "Cc1cc(Cl)ccc1C(N)CC(C)C)c1ccc(Cl)cc1.O=C(O)Cc1ccc(O)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(O)Cc1ccc(O", "Cc1ccCl)ccc1C(N)CC(C)C.O=C(O)Cc1ccc(O)cc1", "Cc1cc(Cl))ccc1C(N)CC(C)C.O=C(O)Cc1ccc(O)cc1", "Cc1cc(Cl)ccc1C(N)CC(C)C.O=C(O)Cc1ccc(O)cC1", "Cc1cc(Cl)ccc1C(N)CC(C)C.O=C(O)Cc1ccc(OO)cc1", "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.O=C(O)Cc1ccc(O)cc1", "Cc1cc(Cl)ccc1C(N)CC(C)C.O=C=NCc1ccc(O)cc1", "Cc1cc(Cl)ccc1C(N)CC(C)C.O=C(O)Cc1ccc(Br)cc1", "Cc1cc(Cl)ccc1C(N)CC(C)C.O=C(O)Cc1ccc(O)c(Cl)c1", "Cc1cc[C@H](Cl)ccc1C(N)CC(C)C.O=C(O)Cc1ccc(O)cc1", "Cc1cc(ClCl)ccc1C(N)CC(C)C.O=C(O)Cc1ccc(O)cc1"], "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)CCCC1(N)c1ncccn1.O=C(O)c1ncccc1-c1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1(N)C.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(O)c1ncccc1-c1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1.O=C(O)c1ncccc1-c1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1N.O=C(O)c1ncccc1-n1ncccn1", "CC1(c2ncc(C(F)(F)F)cc2F)CCCC1N.O=C(O)c1ncccc1-c1ncccn1", "CC1(Nc3ncc(C(F)(F)F)cc3F)CCCC1N.O=C(O)c1ncccc1-c1ncccn1", "CC1(Nc2ncc(C(F)(F)F)cc2F)CCCC1N.O=C(O)c1ncccn1-c1ncccn1", 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"CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.C[C@H](N)C(N)=O.C[C@H](N)c1cc(C(=O)OC(C)(C)C)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2639": {"prediction": ["Clc1cccc(Cl)c1CBr.OCCO", "ClClc1cccc(Cl)c1CBr.OCCO", "Clc1cccc(Cl)c1CBr.O)CCO", "Clc1cccc(Cl)c1(CBr)CBr.OCCO", "Clc1cccc(Cl)c1CBr.O=CCO", "Clc1cccc(Cl)c1CBr.OCCOCCO", "Clc1ccc=C(Cl)c(CBr)c1.OCCO", "Clc1cccc(Cl)c1(CBr)CO.OCCO", "ClCc1c(Cl)cccc1Cl.OCCO", "Clc1cccc(Cl)c1(CBr)Cl.OCCO", "Clc1c(Cl)cccc1CBr.OCCO", "Clc1cccc(Cl)c1(CBr)c1ccccc1Cl.OCCO", "Clc1cccc(Cl)CBr.OCCO", "Clc1ccc=c(Cl)c1CBr.OCCO", "Fc1cccc(Cl)c1CBr.OCCO", "Clc1cccc#CBr.OCCO", "Clc1cccc(Cl)c1CBr.OCC[O-]", "Clc1cccc(Cl)c1C[S-].OCCO", "Clc1ccc=C(Cl)c1CBr.OCCO", "Clc1cccc(Cl)c1CBr.OCCF"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2643": {"prediction": ["C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CC5CN(C(=O)OC(C)(C)C)CC5C4)cc23)c1", "C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CC5CN(C(=O)OC(C)(C)C)CCC4C3)cc23)c1", 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"CC(C)(C)[Si](C)(C)OC(C#N)=C(C#N)c1cnn(Cc2ccccc2)c1", "N#CC(C#N)=C(O)c1cnn(Cc2ccccc2)c1", "CCOC(=O)c1cnn(Cc2ccccc2)c1.N#CC(N)=O", "CCOC(=O)/C(C#N)=C(\\N)c1cnn(Cc2ccccc2)c1", "CC(C)(C)[Si](C)(C)OC(C#N)=C(O)c1cnn(Cc2ccccc2)c1", "CCOC(=O)C#CC#N.O=C(O)c1cnn(Cc2ccccc2)c1", "CCOC(=O)c1cnn(Cc2ccccc2)c1.N#CC(N)=S", "CCOC(=O)C(C#N)=C(C#N)c1cnn(Cc2ccccc2)c1", "CC(C#N)=C(C#N)c1cnn(Cc2ccccc2)c1", "CCOC(=O)/C(C#N)=C(/N)c1cnn(Cc2ccccc2)c1", "CCOC(=O)C#CC(C#N)=C(O)c1cnn(Cc2ccccc2)c1", "CCOC(=O)c1cnn(Cc2ccccc2)c1.N#CC(N)=P(c1ccccc1)(c1ccccc1)c1ccccc1", "CC(C#N)=C(C#N)C=O.c1ccc(Cn2cc(C3CCCCO3)cn2)cc1", "CCOC(=O)/C(C#N)=C/c1cnn(Cc2ccccc2)c1", "CC(C#N)=C(O)c1cnn(Cc2ccccc2)c1", "CC(C#N)=C(CC#N)c1cnn(Cc2ccccc2)c1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "4195": {"prediction": ["CC(C)OCCOS(C)(=O)=O.CC1(C)CCn2c(Cl)cc(=O)nc21", "CC(C)OCCOS(C)(=O)=O.CC1(C)CCn2c(Cl)nc(=O)c2N1", "CC(C)OCCOS(C)(=O)=O.CC1(C)CCn2c(Cl)nc(=O)cc2N1", "CC(C)OCCOS(C)(=O)=O.CC1(C)CCn2c(Cl)cc(=O)nc2N1", "CC(C)OCCOS(C)(=O)=O.CC1(C)CCn2c(Cl)nc(Cl)cc21", "CC(C)OCCOS(C)(=O)=O.CC1(C)CCn2c(Cl)cc(=O)[nH]c21", "CC(C)OCCOS(C)(=O)=O.CC1(C)CCn2c(Cl)nc(=O)cc21", "CC(C)OCCOS(C)(=O)=O.CC1(C)CCn2c(N)nc(Cl)cc21", "CC(C)OCCOS(C)(=O)=O.CC1(C)CCn2c(Cl)nc(Cl)cc2N1", "CC(C)OCCOS(C)(=O)=O.CC1(C)CCn2c(Cl)cc(=O)n2C1", "CC(C)OCCOS(C)(=O)=O.CC1(C)CCn2c(=O)cc(Cl)nc21", "CC(C)OCCOS(C)(=O)=O.CC1(C)CCn2c(O)cc(Cl)nc21", "CC(C)OCCO.CC1(C)CCn2c(Cl)cc(=O)n2C1", "CC(C)OCCO.CC1(C)CCn2c(CCl)nc(=O)cc21", "CC(C)OCCOS(C)(=O)=O.CC1(C)CCNc2nc(Cl)cc(=O)n21", "CC(C)OCCS(C)(=O)=O.CC1(C)CCn2c(Cl)nc(Cl)cc21", "CC(C)OCCOS(C)(=O)=O.CC1(C)CCn2c(I)cc(=O)nc21", "CC(C)OCCO.CC1(C)CCn2c(Cl)nc(=O)cc2N1", "CC(C)OCCOS(C)(=O)=O.CC1(C)CCn2c(CCl)nc(Cl)cc21", "CC(C)OCCOS(C)(=O)=O.CC1(C)CCn2c(Cl)nc(=O)c12"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "4199": {"prediction": ["C=C[Sn](CCCC)(CCCC)CCCC.COC(=O)c1ccc(C(=O)N[C@@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1Br", "C=C[Sn](CCCC)(CCCC)CCCC.COC(=O)c1ccc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1Br", "C=C[Sn](CCCC)(CCCC)CCCC.COC(=O)c1ccc(C(=O)NC2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1Br", "C=C[Si](CCCC)(CCCC)CCCC.COC(=O)c1ccc(C(=O)N[C@@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1Br", "C=C[Sn](CCCC)(CCCC)CCCC.COC(=O)c1ccc(C(=O)N[C@H]2CCOc3cccnc32)cc1Br", "C=CB(O)O.COC(=O)c1ccc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1Br", "C=CB1OC(C)(C)C(C)(C)O1.COC(=O)c1ccc(C(=O)N[C@@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1Br", "C=CB(O)O.COC(=O)c1ccc(C(=O)N[C@@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1Br", "C=C[Sn](CCCC)(CCCC)CCCC.COC(=O)c1ccc(C(=O)N[C@H]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1Br", "C=CB(O)OC.COC(=O)c1ccc(C(=O)N[C@@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1Br", "C=C[Sn](CCCC)(CCCC)CCCC.COC(=O)c1ccc(C(=O)N[C@@]2(c3ccc(OC(F)(F)F)c(F)c3)CCoc3cccnc32)cc1Br", "C=CB(O)OC.COC(=O)c1ccc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1Br", "C=C[Si](CCCC)(CCCC)CCCC.COC(=O)c1ccc(C(=O)NC2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1Br", "C=C[Sn](CCCC)(CCCC)CCCC.COC(=O)c1ccc(C(=O)N[C@H]2c3cccnc3OCC[C@@]2(O)c2ccc(OC(F)(F)F)c(F)c2)cc1Br", "C=Cc1cc(C(=O)O)ccc1C(=O)OC.N[C@]1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21", "C=C[Sn](CCCC)(CCCC)CCCC.COC(=O)c1ccc(C(=O)N[Mg+])cc1C(=O)OC", "C=C[Sn](CCCC)(CCCC)CCCC.COC(=O)c1ccc(C(=O)N[C@H]2c3cccnc3OC[C@@H]2c2ccc(OC(F)(F)F)c(F)c2)cc1Br", "C=C[Sn](CCCC)(CCCC)CCCC.COC(=O)c1ccc(C(=O)N[C@H]2c3cccnc3OCC2)cc1Br", "C=CB1OC(C)(C)C(C)(C)O1.COC(=O)c1ccc(C(=O)N[C@]2(c3ccc(OC(F)(F)F)c(F)c3)CCOc3cccnc32)cc1Br", "C=Cc1cc(C(=O)O)ccc1C(=O)OC.N[C@@]1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "4203": {"prediction": ["FC(F)(F)c1c(O[C@H]2CC[C@@H](C(F)(F)F)CC2)ccc2cc(C=O)ccc12.c1nn[nH]n1", "FC(F)(F)c1c(O[C@@H]2CC[C@@H](C(F)(F)F)CC2)ccc2cc(C=O)ccc12.c1nn[nH]n1", "FC(F)(F)c1c(O[C@H]2CC[C@@H](C(F)(F)F)CC2)ccc2cc(C=O)ccc12.c1cc(C2CCNCC2)n[nH]1", "N#CC1CCN(Cc2ccc3c(C(F)(F)F)c(O[C@@H]4CC[C@@H](C(F)(F)F)CC4)ccc3c2)CC1.[N-]=[N+]=[N-]", "N#CC1CCN(Cc2ccc3c(C(F)(F)F)c(O[C@H]4CC[C@@H](C(F)(F)F)CC4)ccc3c2)CC1.[N-]=[N+]=[N-]", "FC(F)(F)c1c(O[C@@H]2CC[C@@H](C(F)(F)F)CC2)ccc2cc(C=O)ccc12.c1cc(C2CCNCC2)n[nH]1", "FC(F)(F)c1c(O[C@H]2CC[C@@H](C(F)(F)F)CC2)ccc2cc(C=O)ccc12.c1nn(C2CCNCC2)nn1", "N#CC1CCN(Cc2ccc3c(C(F)(F)F)c(Oc4ccc5c(C(F)(F)F)ccc5c4)ccc3c2)CC1.[N-]=[N+]=[N-]", "FC(F)(F)c1c(O[C@@H]2CC[C@@H](C(F)(F)F)CC2)ccc2cc(C=O)ccc12.c1nn(C2CCNCC2)nn1", "N#CC1CCC(C(F)(F)F)CC1.Oc1ccc2cc(CN3CCC(C(F)(F)F)CC3)ccc2c1C(F)(F)F", "N#CC1CCC(Oc2ccc3c(C(F)(F)F)c(C(F)(F)F)ccc3c2)CC1.[N-]=[N+]=NC1CCNCC1", "FC(F)(F)c1c(O[C@H]2CC[C@@H](C(F)(F)F)CC2)ccc2cc(C=O)ccc12.c1nn[C@H](C2CCNCC2)n1", "FC(F)(F)c1c(O[C@H]2CC[C@@H](C(F)(F)F)CC2)ccc2cc(C=O)ccc12.c1nnn(C2CCNCC2)n1", "N#CC1CCC(Oc2ccc3c(C(F)(F)F)c(O[C@@H]4CC[C@@H](C(F)(F)F)CC4)ccc3c2)CC1.[N-]=[N+]=[N-]", "FC(F)(F)c1c(O[C@H]2CC[C@@H](C(F)(F)F)CC2)ccc2cc(CN3CCC(c4nn[nH]n4)CC3)ccc12", "N#CC1CCN(Cc2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)CC1.[N-]=[N+]=[N-]", "N#CC1CCC(c2nn[nH]n2)CC1.Oc1ccc2cc(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1C(F)(F)F", "N#CC1CCN(Cc2nn[nH]n2)CC1.Oc1ccc2cc(C(F)(F)F)ccc2c1O[C@H]1CC[C@@H](C(F)(F)F)CC1", "FC(F)(F)c1c(O[C@H]2CC[C@@H](C(F)(F)F)CC2)ccc2cc(C(F)(F)F)ccc12.c1cc(C2CCNCC2)n[nH]1", "FC(F)(F)c1c(O[C@H]2CC[C@@H](C(F)(F)F)CC2)ccc2cc(C=O)ccc12.c1nn#CC2CCNCC2)n[nH]1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "4207": {"prediction": ["COCn1c(=O)c2c(c3ccc(CC#N)cc31)NCCC2.[N-]=[N+]=[N-]", "COCn1c(=O)c2c(c3ccc(Cc4nnn[nH]4)cc31)N(C(=O)OC(C)(C)C)CCC2", "COCn1c(=O)c2c(c3ccc(Cc4nnn[nH]4)cc31)N(C(=O)OC(C)(C)C)CC2", "COCn1c(=O)c2c(c3ccc(C#N)cc31)NCCC2.[N-]=[N+]=[N-]", "COCn1c(=O)c2c(nc3ccc(CC#N)cc31)NCCC2.[N-]=[N+]=[N-]", "COCn1c(=O)c2c(c3ccc(CC#N)cc31)N(C(=O)OC(C)(C)C)CCC2", "COCn1c(=O)c2c(c3ccc(CC#N)cc31)N(C(=O)OC(C)(C)C)CCC2.[N-]=[N+]=[N-]", "COCn1c(=O)c2c(c3ccc(Cc4nnn[nH]4)cc31)NCCC2", "COCn1c(=O)c2c(c3ccc(Cc4cnn[nH]4)cc31)N(C(=O)OC(C)(C)C)CCC2", "COCn1c(=O)c2c(nc3ccc(CC#N)cc32)NCCC1.[N-]=[N+]=[N-]", "COCn1c(=O)c2c(c3ccc(Cc4nnn[nH]4)cc31)N(C(C)=O)CCC2", "COCn1c(=O)c2c(nc3ccc(CC#N)cc32)NCCC3.[N-]=[N+]=[N-]", "COCn1c(=O)c2c(c3ccc(Cc4cnn[nH]4)cc31)N(C(=O)OC(C)(C)C)CC2", "COCn1c(=O)c2c(c3ccc(CC#N)cc31)NCCC2", "COCn1c(=O)c2c(c3ccc(CC#N)cc31)N(COC)CCC2", "COCn1c(=O)c2c(nc3ccc(Cc4nnn[nH]4)cc31)N(C(=O)OC(C)(C)C)CCC2", "COCn1c(=O)c2c(c3ccc(C#N)cc31)N(C(=O)OC(C)(C)C)CCC2", "COCn1c(=O)c2c(c3ccc(Cc4nnn[nH]4)cc31)N(Cc1ccccc1)CCC2", "COCn1c(=O)c2c(c3ccc(Cc4nnn[nH]4)cc31)N(C(C)(C)C)CCC2", "COCn1c(=O)c2c(nc3ccc(CC#N)cc31)NCCC2"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "4211": {"prediction": ["CCC[Mg+].O=Cc1ccc(-n2cc(C(F)(F)F)cn2)nc1", "CCCC(=O)c1ccc(-n2cc(C(F)(F)F)cn2)nc1.CCC[Mg+]", "CCCC(=O)c1ccc(-n2cc(C(F)(F)F)cn2)nc1.CN", "CCCC(=O)c1ccc(-n2cc(C(F)(F)F)cn2)nc1", "CCCC(=O)c1ccc(-n2cc(C(F)(F)F)cn2)nc1.C[Mg+]", "CCCBr.O=Cc1ccc(-n2cc(C(F)(F)F)cn2)nc1", 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