diff --git "a/RetroSyn_tf_textreact/prediction_test_0.json" "b/RetroSyn_tf_textreact/prediction_test_0.json"
new file mode 100644--- /dev/null
+++ "b/RetroSyn_tf_textreact/prediction_test_0.json"
@@ -0,0 +1 @@
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"COC(=S)c1ccc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)o1", "COC(=O)c1ccc(-n2cc(C)cc(OCc3ccc(F)cc3F)c2=O)o1", "COC(=O)c1ccc(-n2c(C)cc(OCc3ccc(F)cc3F)cc2Br)o1", "COC(=O)c1ccc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)cc2=O)o1", "COC(=O)c1ccc(-n2c(C)c[n+](OCc3ccc(F)cc3F)c(Br)c2=O)o1", "COC(=O)c1ccc(n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)o1", "COC(=O)c1ccc(-n2c(=O)cc(OCc3ccc(F)cc3F)c(Br)c2=O)o1", "COC(=O)c1ccc(-n2cc(C)cc(OCc3ccc(F)cc3F)c2Br)o1", "COC(=O)c1ccc(-n2c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O", "COC(=O)c1ccc(-n2c()cc(OCc3ccc(F)cc3F)c(Br)c2=O)o1", "C(=O)O.Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(C(=O)O)o1", "COC(=O)c1ccc(-n2c(C)cc(OCc3ccc((F)cc3F)c(Br)c2=O)o1", "COC(=O)c1ccc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)oc1", "COC(=O)c1ccc(-n2c(C)cc(OCc3ccc(F)cc3F)c(C)c2=O)o1", "COC(=O)c1ccc(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c(=O)c2Br)o1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "216": {"prediction": ["Nc1c(C(F)(F)F)cc(OCc2ccccc2)cc1C(F)(F)F.O=C(Br)CBr", 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"Nc1c(C(F)(F)F)cc(OCc2ccccc2)cc1C(F)(F)F.O=C(=O)CBr"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "220": {"prediction": ["CC(C)(O)C1CCN(Cc2ccc3nc(Cl)nc(N4CCOCC4)c3n2)CC1.CC(C)c1nc2ccccc2[nH]1", "CC(C)(O)C1CCN(Cc2ccccc2)CC1.CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C=O)ccc2n1", "CC(C)(O)C1CCN(Cc2ccc3nc(Cl)nc(N4CCOCC4)c3n2)CC1.CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C=O)ccc2n1", "CC(C)(O)C1CCN(Cc2ccc3nc(Cl)nc(N4CCOCC4)c3n2)CC1.CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2n1", "CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)ccc2n1", "CC(C)(O)C1CCN(Cc2ccc3nc(Cl)nc(N4CCOCC4)c3nc(CN4CCC(C(C)(C)O)CC4)ccc3n2)CC1", "CC(=O)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)ccc2n1", "CC(C)(O)C1CCNCC1.CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C=O)ccc2n1", "CC(C)(O)C1CCN(Cc2ccccc2)CC1.CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CCl)ccc2n1", "CC(C)(O)C1CCN(Cc2ccc3nc(Cl)nc(N4CCOCC4)c3nc(CN4CCC(C(C)(C)O)CC4)ccc32)CC1", 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"CC(C)(C)OC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.COC(=O)Nc1ccc(N)cc1", "CC(C)(C)OC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.COC(=O)NC1CC1", "CC(C)(C)OC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.COC(=O)Nc1ncc(Cl)cc1", "CC(C)(C)OC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.COC(=O)NC(N)=S", "CC(C)(C)OC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.N=C(N)N)N", "CC(C)(C)OC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.COC(=O)NC", "CC(C)(C)OC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.COC(=O)NC1CCC(=O)C1", "CC(C)(C)OC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.COC(=O)Nc1cncc(Cl)c1", "CC(C)(C)OC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.COC(=O)Nc1cccc(N)c1", "CC(C)(C)OC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.C[Si](C)(C)N=C=S"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "752": {"prediction": ["CCC(=O)c1ccc(N)nc1.Cc1c(F)cncc1C(=O)O", "CCC(=O)c1ccc(N)nc1.COC(=O)c1cncc(F)c1C", "CCC(=O)c1ccc(N)nc1.COc1c(F)cncc1C(=O)O", "CCC(=O)c1ccc(N)nc1.COc1cncc(F)c1C(=O)O", "CCC(O)c1ccc(N)nc1.Cc1c(F)cncc1C(=O)O", "CCC(=O)c1ccc(N)nc1.Cc1c(C(=O)O)cncc1F", "CCC(=O)c1ccc(N)nc1.CCc1c(F)cncc1C(=O)O", "CCC1(c2ccc(N)nc2)OCCO1.Cc1c(F)cncc1C(=O)O", "CC[Mg+].Cc1c(F)cncc1C(=O)Nc1ccc(N)nc1", "CCC(=O)c1ccc(N)nc1.COc1cncc(C(=O)O)c1C", "CCC(=O)c1ccc(N)nc1.Cc1cc(F)cnc1C(=O)O", "CCOC(=O)c1ccc(N)nc1.Cc1c(F)cncc1C(=O)O", "CC1c2c(F)cncc2C(=O)O.CCC(=O)c1ccc(N)nc1", "CCC(=O)c1ccc(N)nc1.CFc1cncc(C(=O)O)c1C", "CCC(=O)c1ccc(N)nc1.C)c1c(F)cncc1C(=O)O", "CCC(=O)c1ccc(N)nc1.COc1c(C)cncc1F", "CCC(=O)c1ccc(N)nc1.COc1c(C)cncc1C(=O)O", "CC[Mg+].Cc1c(F)cncc1C(=O)Nc1ccc(C(=O)O)cn1", "CC(=O)c1ccc(N)nc1.Cc1c(F)cncc1C(=O)O", "CCC(=O)c1ccc(N)nc1.Cc1c(F)nccc1C(=O)O"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "756": {"prediction": ["CC(Nc1cc(-c2cc3nccn3c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)n2)ccn1)c1ccccc1", "C[C@H](Nc1cc(-c2cc3nccn3c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)n2)ccn1)c1ccccc1", 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"CC(=O)Cl.c1cc2sccc2c(N2CCN(CCCOC3CCNCC3)CC2)c1", "CC(=O)Cl.c1cc2sccc2c(N2CCN(CCCOC3CCCCO3)CC2)n1", "CC(=O)OCCCCBr.c1cc2sccc2c(N2CCNCC2)n1", "CC(=O)Cl.c1cc2sccc2c(N2CCN(CCCOC3CCNCC3)CC2)n1", "CC(=O)Cl.SCCCOC1CCN(c2cccc3sccc23)CC1", "CC(=O)Cl.c1cc2sccc2c(N2CCN(CCCO)CC2)c2ccsc12", "CC(=O)Cl.c1cc2sccc2c(N2CCN(CCCOC4CCCCO4)CC2)c1", "CC(=O)OCCCCBr.c1cc2sccc2c(N2CCNCC2)c1", "CC(=O)Cl.c1cc2sccc2c(N2CCNCC2)c2ccsc2c1", "CC(=O)Cl.c1cc2sccc2c(N2CCN(CCCOC3CCCCO3)CC2)c1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "764": {"prediction": ["C#CCBr.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3C=O)[nH]c2c1", "C#CCBr.C=Cc1ccccc1-c1[nH]c2cc(C(=O)OC)ccc2c1C1CCCCC1", "C#CCBr.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3CO)[nH]c2c1", "C#CCBr.C=Cc1ccccc1-c1[nH]c2cc(C(=O)OC)c(C3CCCCC3)cc2c1C1CCCCC1", "C#CCBr.C=Cc1ccccc1-c1[nH]c2cc(C3CCCCC3)ccc2c1C(=O)OC", "C#CCBr.C=Cc1ccc2c(C3CCCCC3)c(-c3ccccc3CO)[nH]c2c1", "CC#CCBr.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3C=O)[nH]c2c1", 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"BrCc1ccccc1.CCCc1cc2cc(OC)ccc2[nH]1", "BrCc2ccccc2.CCc1cc2cc(OC)ccc2[nH]1", "CCc1cc2cc(OC)ccc2[nH]1.ClCc1ccccc1", "BrCc1ccccc1.CC)c1cc2cc(OC)ccc2[nH]1", "BrCc1ccccc3.CCc1cc2cc(OC)ccc2[nH]1", "BrCc1ccccc1.CCc1cc2cc(OC)ccc2N1", "Brc1ccccc1.CCc1cc2cc(OC)ccc2[nH]1", "BrCc1ccccc1.CC[C@H]c1cc2cc(OC)ccc2[nH]1", "BrCc1ccccc1", "BrCc1ccccc1.CCC1c2cc(OC)ccc2[nH]1", "BrCc1ccccc1.CCC1c2cc(OC)ccc2N1", "BrC(Br)c1ccccc1.CCc1cc2cc(OC)ccc2[nH]1", "BrCc1ccccc1.CC[C@H]1Cc2cc(OC)ccc2N1", "BrCc1ccccc1.CCc1cc2cc(OC)ccC2[nH]1", "BrCc1ccccc1.CCC1Cc2cc(OC)ccc2[nH]1", "BrCc1ccc2cc(OC)ccc21.CCc1cc2cc(OC)ccc2[nH]1", "BrCc1ccc2cc(OC)ccc2[nH]1.CCc1cc2cc(OC)ccc2[nH]1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "772": {"prediction": ["COc1cncc(Nc2ncccc2-c2nc(C)nc3c2ncn3C2CCCCO2)c1", "COc1cncc(Nc2ncccc2-c2nc(C)nc3c2nc(C2CCCCO2)n3C)c1", "COc1cncc(Nc2ncccc2-c2nc(C)nc3c2nc(C2CCCCO2)cn3C)c1", "COc1cncc(Nc2ncccc2-c2nc(C)nc3c2cncn3C2CCCCO2)c1", 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"Cn1cc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c2c1=O.Nc1ccc(Oc2ccc(F)cc2)c(Br)c1", "CC(C)(C)OC(=O)Nc1ccc(Oc2ccc(F)cc2)c(-c2c[nH]c(=O)c3[nH]ccc23)c1", "Cn1ccc(-c2cc([N+](=O)[O-])ccc2Oc2ccc(F)cc2)c2cc[nH]c2c1=O", "CC(C)(C)OC(=O)Nc1ccc(Oc2ccc(F)cc2)c(-c2c[nH]c3c(=O)c(C)ccc23)c1", "CC(=O)Nc1ccc(Oc2ccc(F)cc2)c(-c2cc(N)c(=O)[nH]c3c2)c1", "CC(C)(C)OC(=O)Nc1ccc(Oc2ccc(F)cc2)c(-c2c[nH]c3cc[nH]c2=O)c1", "Cn1cc(-c2cc([N+](=O)[O-])ccc2Oc2ccC(F)cc2)c2cc[nH]c2c1=O", "CC(=O)Nc1ccc(Oc2ccc(F)cc2)c(-c2c[nH]c3c(=O)n(C)ccc23)c1", "CI.Nc1ccc(Oc2ccc(F)cc2)c(-c2c[nH]c3c(=O)[nH]ccc23)c1", "CC(C)(C)OC(=O)Nc1ccc(Oc2ccc(F)cc2)c(-c2c[nH]c3ccc([N+](=O)[O-])cc23)c1", "CC(C)(C)OC(=O)Nc1ccc(Oc2ccc(F)cc2)c(-c2c[nH]c3ccc(N)cc23)c1", "Cn1cc(Br)c2cc[nH]c2c1=O.Nc1ccc(Oc2ccc(F)cc2)c(B(O)O)c1", "Cn1cc(-c2cc([N+](=O)[O-])ccc2Oc2ccc(I)cc2)c2cc[nH]c2c1=O"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3068": {"prediction": ["CC(C)c1[nH]nc(C(N)=O)c1[N+](=O)[O-]", "C=C(C)c1[nH]nc(C(N)=O)c1[N+](=O)[O-]", 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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3600": {"prediction": ["Nc1cc(Cl)c(C(=O)Nc2ccc3cn[nH]c3c2)cc1[N+](=O)[O-]", "O=C(Nc1ccc2cn[nH]c2c1)c1cc([N+](=O)[O-])c(Cl)cc1N", "Nc1cc(Cl)c(C(=O)O)cc1N.Nc1ccc2cn[nH]c2c1", "Nc1cc(Cl)c(C(=O)O)cc1[N+](=O)[O-].Nc1ccc2cn[nH]c2c1", "Nc1cc(Cl)c(C(=O)Nc2ccc3cn[nH]c3c2)cc1N", "Nc1cc(Cl)c(C(=O)O)cc1Nc1ccc2cn[nH]c2c1", "Nc1cc([N+](=O)[O-])c(C(=O)Nc2ccc3cn[nH]c3c2)cc1Cl", "O=C(Nc1ccc2cn[nH]c2c1)c1cc([N+](=O)[O-])c(N)cc1Cl", "Nc1cc(Cl)c(C(=O)c2ccc3cn[nH]c3c2)cc1[N+](=O)[O-]", "Nc1cc(Cl)c(C(=O)Nc2ccc2cn[nH]c3c2)cc1[N+](=O)[O-]", "Nc1cc(Cl)c(C(=O)Cl)cc1[N+](=O)[O-].Nc1ccc2cn[nH]c2c1", "NOc1cc(Cl)c(C(=O)Nc2ccc3cn[nH]c3c2)cc1[N+](=O)[O-]", "Nc1cc(N)c(C(=O)Nc2ccc3cn[nH]c3c2)cc1[N+](=O)[O-]", "NCc1ccc2cn[nH]c2c1.Nc1cc(Cl)c(C(=O)O)cc1Cl", "Nc1cc(Cl)c(C(=O)Nc2ccc2cn[nH]c2)cc1[N+](=O)[O-]", "Nc1cc(Cl)c(C(=O)Cl)cc1N.Nc1ccc2cn[nH]c2c1", "Nc1cc(Cl)c(C(=O)[O-])cc1Nc1ccc2cn[nH]c2c1", "Nc1ccc(Cl)c(C(=O)Nc2ccc3cn[nH]c3c2)cc1[N+](=O)[O-]", "Nc1cc(Cl)c(C(=O)Nc2ccc3Cn[nH]c3c2)cc1[N+](=O)[O-]", "NO.Nc1cc(Cl)c(C(=O)Nc2ccc3cn[nH]c3c2)cc1Cl"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3604": {"prediction": ["COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1.CS(=O)(=O)Cl", "COc1cc(OC2CCN()CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1.CS(=O)(=O)Cl", "COc1cc(OC2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1.CS(=O)(=O)Cl", "COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn3c2)n1.CS(=O)(=O)Cl", "COc1cc(OC2CCNCC2)ccc1N.CS(=O)(=O)Cl", "COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-n2cnc3ccccn23)n1.CS(=O)(=O)Cl", "COc1cc(OC2CCN(S(C)(=O)=O)CC2)ccc1N.Clc1ncc(Cl)c(-c2cnc3ccccn23)n1", "COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3cccCn23)n1.CS(=O)(=O)Cl", "COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn25)n1.CS(=O)(=O)Cl", "COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn13)n1.CS(=O)(=O)Cl", "COC1CCN(S(C)(=O)=O)CC1.COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1", "CCOc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1.CS(=O)(=O)Cl", "COc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1.CS(=O)(=O)Cl", "COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn24)n1.CS(=O)(=O)Cl", "COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc5ccccn23)n1.CS(=O)(=O)Cl", "COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2nc3ccccn23)n1.CS(=O)(=O)Cl", "COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn2)n1.CS(=O)(=O)Cl", "COc1cc(OC2CCNCC2)ccc1N)c1ncc(Cl)c(-c2cnc3ccccn23)n1.CS(=O)(=O)Cl", "COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1.CS(=O)(=O)Cl.CS(=O)(=O)Cl", "COc1cc(OC2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1)Nc1ccc(Cl)c(-c2cnc3ccccn23)c1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3608": {"prediction": ["O=C(Nc1ccnc(N2CCN(Cc3ccccc3)CC2)c1)c1cccc2c1Cc1ccccc1-2", "CC(C)(C)OC(=O)N1CCN(c2cc(NC(=O)c3cccc4c3Cc3ccccc3-4)ccn2)CC1", "O=C(OCc1ccccc1)N1CCN(c2cc(NC(=O)c3cccc4c3Cc3ccccc3-4)ccn2)CC1", "O=C(Nc1ccNc(N2CCN(Cc3ccccc3)CC2)c1)c1cccc2c1Cc1ccccc1-2", "O=C(Nc1ccN2CCN(Cc3ccccc3)CC2)c1cccc2c1Cc1ccccc1-2", "O=C(Nc1ccNC(c2ccccc2)CC1)c1cccc2c1Cc1ccccc1-2", "O=C(OCc1ccccc1)N1CCN(c2cc(NC(=O)c3cccc4c3Cc3ccccc34)ccn2)CC1", "Nc1ccnc(N2CCN(Cc3ccccc3)CC2)c1.O=C(O)c1cccc2c1Cc1ccccc1-2", "O=C(Nc1ccnc(N2CCNCC2)c1)c1cccc2c1Cc1ccccc1-2", "O=C(OCc1ccccc1)Nc1ccnc(N2CCN(Cc3ccccc3)CC2)c1", "O=C(OCc1ccccc1)N1CCN(c2cc(NC(=O)c3cccc4c3ccccc34)ccn2)CC1", "O=C(Nc1ccnc(N2CCN(Cc3ccccc3)CC2)c1)c1cccc2c1Cc1cccc-2c1", "O=C(Nc1ccnc(N2CCN(Cc3ccccc3)CC2)c1)c1cccc2c1Cc1cccc-2", "O=C(Nc1ccN2CCN(Cc3ccccc3)CC2)c2cccc3c2c1Cc1ccccc1-2", "O=C(Nc1ccNC(=O)c2ccccc2-c2ccccc21)c1cccc2c1Cc1ccccc1-2", "CC(C)(C)OC(=O)N1CCN(c2cc(NC(=O)c3cccc4c3ccccc34)ccn2)CC1", "O=C(Nc1ccN2CCN(Cc3ccccc3)CC2)c2cccc3c2ccccc1-3", "[N-]=[N+]=Nc1ccnc(N2CCN(Cc3ccccc3)CC2)c1)c1cccc2c1Cc1ccccc1-2", "CC(C)(C)OC(=O)N1CCN(c2cc(NC(=O)c3cccc4c3Cc3ccccc3-2)CC1", "CC(C)(C)OC(=O)N1CCN(c2cc(NC(=O)c3cccc4c3Cc3ccccc3-4)ncc2)CC1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3612": {"prediction": ["O=[N+]([O-])c1c(F)ccc(Br)c1F.Oc1ccccc1", "O=[N+]([O-])c1c(F)ccc(Br)c1F.Sc1ccccc1", "O=[N+]([O-])c1c(F)ccc(Br)c1Cl.Oc1ccccc1", "O=[N+]([O-])c1c(F)ccc(Br)c1F.[O-]c1ccccc1", "O=[N+]([O-])c1c(F)ccc(Br)c1Br.Oc1ccccc1", "O=[N+]([O-])c1c(F)ccc(Br)c1O.Oc1ccccc1", "O=[N+]([O-])c1c(F)ccc(Br)c1F.Ic1ccccc1", "O=[N+]([O-])c1c(F)ccc(Br)c1I.Oc1ccccc1", "Nc1ccccc1.O=[N+]([O-])c1c(F)ccc(Br)c1F", "O=[N+]([O-])c1c(F)ccc(Br)c1F.Fc1ccccc1", "O=[N+]([O-])c1c(F)ccc(Br)c1F.c1ccc(O)cc1", "O=[N+]([O-])c1c(F)ccc(Br)c1F.[S-]c1ccccc1", "O=[N+]([O-])c1c(F)ccc(Br)c1F.Brc1ccccc1", "O=[N+]([O-])c1c(F)ccc(Br)c1Cl.Sc1ccccc1", "O=[N+]([O-])c1c(F)ccc(Br)c2F)c1F.Oc1ccccc1", "O=[N+]([O-])c1c(F)ccc(Br)c1F", "O[n+][N+]([O-])c1c(F)ccc(Br)c1F.Oc1ccccc1", "O=[N+]([O-])c1c(F)ccc(Br)c1F.oc1ccccc1", "O=[N+]([O-])c1c(F)ccc(Br)c1F.OB(O)c1ccccc1", "O=[N+]([O-])c1c(F)ccc(Br)c1F.Oc1ccc(O)cc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3616": {"prediction": ["CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@@H](CO)Nc1cncc(Br)c1)c1ccccc1", "CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@@H](Nc1cncc(Br)c1)c1ccccc1", "CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@@H](Nc1cncc(Br)c1)c1cncc(Br)c1", "CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@H](CO)Nc1cncc(Br)c1)c1ccccc1", "CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@@H](COc1cncc(Br)c1)c1ccccc1", "CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@H](Nc1cncc(Br)c1)c1ccccc1", "CC1(C)OB(c2cncc(N[C@@H](CO)c3ccccc3)c2)OC1(C)C.O=c1[nH]c2ccc(Br)cc2[nH]1", "CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@@H](COc1cncc(Br)c1)Nc1cncc(Br)c1", "CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@@H](CO)Nc1cncc(Br)c1", "CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@@H](CO)c1ccccc1)Nc1cncc(Br)c1", "CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@H](COc1cncc(Br)c1)Nc1cncc(Br)c1", "N[C@@H](CO)c1ccccc1.O=c1[nH]c2ccc(-c3cncc(Br)c3)cc2[nH]1", "CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@H](COc1cncc(Br)c1)c1ccccc1", "O=Cc1ccccc1.O=c1[nH]c2ccc(-c3cncc(N[C@@H](CO)c4ccccc4)c3)cc2[nH]1", "CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@@H](O)c1cncc(Br)c1)c1ccccc1", "CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@@H](O)c1cncc(Br)c1", "CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@@H](CO)c1cncc(Br)c1)c1ccccc1", "CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@@H](COc1ccccc1)Nc1cncc(Br)c1", "CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@H](Nc1cncc(Br)c1)c1cncc(Br)c1", "CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.OC[C@H](CO)Nc1cncc(Br)c1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3620": {"prediction": ["CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O.NCCOc1ccccc1", "CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCc2ccc(F)cc2)c1=O.NCCOc1ccccc1", "CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(Cc2ccc(F)cc2)c1=O.NCCOc1ccccc1", "NCCOc1ccccc1.O=C(O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O", "CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O.NCCOC1CCCCC1", "CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCc2ccc(F)cc2)c1=O", "CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC)c1=O.NCCOc1ccccc1", 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"Cc1nc(-c2ccc([N+](=O)[O-])nc2)sc1C(=O)O.O=S(=O)(c1ccc2cc(Cl)ccc2c1)N1CCNCC1", "Cc1nc(-c2ccc(NC(C)=O)nc2)sc1C(=O)O.O=S(=O)(c1ccc2cc(Cl)ccc2c1)N1CCNCC1", "Cc1nc(-c2ccc(NC(=O)OC(C)(C)C)nc2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1", "CC1(C)OB(c2ccc(N)nc2)OC1(C)C.Cc1nc(Br)sc1C(=O)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1", "CCOC(=O)c1sc(-c2ccc(N)nc2)nc1C.O=S(=O)(c1ccc2cc(Cl)ccc2c1)N1CCNCC1", "Cc1nc(-c2ccc(NC(=O)OCc3ccccc3)nc2)sc1C(=O)O.Nc1ccc(N)cn1", "CC(C)O.Cc1nc(-c2ccc(N)nc2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1", "CC(=O)OC(C)=O.Cc1nc(-c2ccc(N)nc2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1", "CC(=O)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1.Cc1nc(-c2ccc(N)nc2)sc1C(=O)O", "CC(=O)Nc1ccc(-c2nc(C)sc2C)cn1.O=C(O)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1", "Cc1nc(-c2ccc(NC(=O)OCc3ccccc3)nc2)sc1C(=O)O.NCCN1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1", "Cc1nc(-c2ccc(NC(=O)OCc3ccccc3)nc2)sc1C(=O)O.O=S(=O)(c1ccc2cc(Cl)ccc2c1)N1CCNCC1", "C1CNCCN1.Cc1nc(-c2ccc(N)nc2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1", "Cc1nc(-c2ccc(NCc3ccccc3)nc2)sc1C(=O)O.O=S(=O)(c1ccc2cc(Cl)ccc2c1)N1CCNCC1", "CS(=O)(=O)OCC(=O)c1sc(-c2ccc(N)nc2)nc1C.O=S(=O)(Cl)c1ccc2cc(Cl)ccc2c1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3924": {"prediction": ["BrCc1ccccc1.O=C(O)c1cnc(-c2ccc(Br)nc2)[nH]1", "Brc1ccc(Br)nc1.O=C(O)c1cnc(-c2ccc(Br)nc2)[nH]1", "O=C(OCc1ccccc1)c1cnc(-c2ccc(Br)nc2)[nH]1", "O=C(O)c1cnc(-c2ccc(Br)nc2)[nH]1.OCc1ccccc1", "O=C(OCc1ccccc1)c1cnc(-c2ccc(Br)nc2)[nH]1.OCc1ccccc1", "BrCc1ccccc1.O=C(OCc1ccccc1)c1cnc(-c2ccc(Br)nc2)[nH]1", "Clc1ccc(Br)nc1.O=C(O)c1cnc(-c2ccc(Br)nc2)[nH]1", "Brc1ccc(Br)nc1.O=C(OCc1ccccc1)c1cnc(-c2ccc(Br)nc2)[nH]1", "NCc1ccccc1.O=C(O)c1cnc(-c2ccc(Br)nc2)[nH]1", "BrCc1ccccc1.O=C(O)c1cnc(-c2ccc(Br)nc2)[se]1", "COC(=O)c1cnc(-c2ccc(Br)nc2)[nH]1.OCc1ccccc1", "CCOC(=O)c1cnc(-c2ccc(Br)nc2)[nH]1.OCc1ccccc1", "CCCC[Sn](CCCC)(CCCC)c1ccc(Br)nc1.O=C(OCc1ccccc1)c1cnc(-c2ccc(Br)nc2)[nH]1", 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"CCSc1ccc(SC)(=O)=O)cc1C(=O)O.CS(=O)(=O)c1ccc(N2CCNCC2)c(F)c1", "CCSc1ccc(S(C)(=O)=O)cc1C(=O)O.C[C@@H]1CCN(c2ccc(S(C)(=O)=O)cc2F)CCN1", "CCSc1ccc(S(C)(=O)=O)cc1C(=O)O.C[C@@H]1CCN(c2ccc(S(C)(=O)=O)cc2F)CC1", "CCSc1scc(S(C)(=O)=O)cc1C(=O)O.CS(=O)(=O)c1ccc(N2CCNCC2)c(F)c1", "CCSc1ccc(S(C)(=O)=O)cc1C(=O)O.Cc1cc(F)c(N2CCNCC2)ccc1S(C)(=O)=O", "CCSc1ccc(S(C)(=O)=O)cc1C(=O)O.CCSc1ccc(S(C)(=O)=O)cc1C(=O)N1CCNCC1", "CCSc1ccc(S(C)(=O)=O)cc1C(=O)O.Cc1cc(C(=O)N2CCNCC2)ccc1N1CCNCC1", "CCSc1ccc(S(C)(=O)=O)cc1C(=O)O.CSc1ccc(N2CCNCC2)c(F)c1", "CCSc1ccc(S(C)(=O)=O)cc1C(=O)O.Cc1cc(F)c(N2CCNCC2)ccc1N1CCNCC1", "CCSc1ccc(S(C)(=O)=O)cc1C(=O)O.Cc1cc([C@@H]2CCNCC2)ccc1F", "CCSc1ccc(S(C)(=O)=O)cc1C(=O)O.COc1cc(S(C)(=O)=O)ccc1N1CCNCC1", "CCSc1ccc(SC)cc1C(=O)(=O)O.Cc1cc(N2CCNCC2)ccc1F"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3932": {"prediction": ["COC(=O)C(Br)c1ccccc1I.[N-]=[N+]=[N-]", "COC(=O)C(Cl)c1ccccc1I.[N-]=[N+]=[N-]", "COC(=O)C(OS(C)(=O)=O)c1ccccc1I.[N-]=[N+]=[N-]", "COC(=O)C(I)c1ccccc1I.[N-]=[N+]=[N-]", "BrC(Br)(Br)Br.COC(=O)C(N=[N+]=[N-])c1ccccc1I", "COC(=O)C(N=[N+]=[N-])c1ccccc1I.[N-]=[N+]=[N-]", "COC(=O)C(Br)c1ccccc1I.[S-]=[N+]=[N-]", "BrC(Br)=S.COC(=O)C(N=[N+]=[N-])c1ccccc1I", "COC(=O)C(Br)c1ccccc1I.[SH]=[N+]=[N-]", "COC(=O)C(Br)c1ccccc1I.[n-]=[N+]=[N-]", "COC(=O)C(Br)c1ccccc1I.[N-][n+]1ccccc1", "COC(=O)C(Br)c1ccccc1I.[N-][n+]1ccnc1", "COC(=O)C(Br)c1ccccc1I.[N-]=[n+]1ccnc1", "COC(=O)C(Br)c1ccccc1I.[PH2]=[N+]=[N-]", "COC(=O)C(Br)c1ccccc1I.[Zn+]=[N+]=[N-]", "COC(=O)/C(Br)c1ccccc1I.[N-]=[N+]=[N-]", "COC(=O)C(Br)c1ccccc1I.[PH]=[N+]=[N-]", "COC(=O)C(Br)c1ccccc1I.[N-][n+]1ccncc1", "COC(=O)C(Br)c1ccccc1I.[PH2]=[N-]", "COC(=O)C(Br)c1ccccc1I.[NH4+]=[N+]=[N-]"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3936": {"prediction": ["CCOc1ccc(C#C[Si](C)(C)C)nc1", "CCOc1ccc(C#C[Si](C)(C)C)cn1", "CCOc1ccc(C#C[Si](C)(C)C(C)(C)C)nc1", "CCOc1ccc(/C=C/[Si](C)(C)C)nc1", "CCOc1ccc([Si](C)(C)C(C)(C)C)nc1", "CCOc1ccc(OCC)nc1", "CCOC(=O)c1ccc(OCC)cn1", "CCOc1cnc(C#C[Si](C)(C)C)cn1", "CCc1ccc(OCC)cn1", "CCOc1ccc(#C[Si](C)(C)C)nc1", "CCOc1ccc(C#C[Si](C)C)nc1", "CCOc1ccc([Si](C)(C)C)nc1", "COc1ccc(C#C[Si](C)(C)C)nc1", "CC(C)[Si](OCC)(C(C)C)c1ccc(OCC)cn1", "CCOc1ccc(C#C[Si](C)(C)C", "CCOc1ccc([C@@H](C)C[Si](C)(C)C)nc1", "CCOc1ccc(C=C[Si](C)(C)C)nc1", "CCc1ccc(OCC)cn1.CCO", "CCOc1ccc([C@](C)(C)C#C[Si](C)(C)C)nc1", "CC(C)[Si](Oc1ccc(C#C[Si](C)(C)C)nc1)(C(C)C)C(C)C"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3940": {"prediction": ["OCCCl.Oc1cccc2[nH]ccc12", "OCCCl", "FCCCl.Oc1cccc2[nH]ccc12", "OCCCl)c1cccc2[nH]ccc12", "ClCCBr.Oc1cccc2[nH]ccc12", "OCCCl)Cl.Oc1cccc2[nH]ccc12", "OCCCl)C(Cl)(Cl)Cl.Oc1cccc2[nH]ccc12", "OCCCl.Oc1cccc2cc[nH]c12", "OCCCl.Sc1cccc2[nH]ccc12", "OCCCl.Oc1cccc2[nH]ccC12", "OCCBr.Oc1cccc2[nH]ccc12", "CCO.Oc1cccc2[nH]ccc12", "OCCCl[Mg](c1ccccc1)(c1ccccc1)c1ccccc1", "O)CCCl.Oc1cccc2[nH]ccc12", "Oc1cccc2[nH]ccc12.OCCCl", "CCOc1cccc2[nH]ccc12.OCCCl", "ClCCOc1cccc2[nH]ccc12", "CCOCCCl.Oc1cccc2[nH]ccc12", "ClCCCl.Oc1cccc2[nH]ccc12", "OCCCl.Oc1ccCc2[nH]ccc12"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3944": {"prediction": ["COc1ccc(Cn2cnc3c(Cl)nc(C4CC4)nc32)cc1.OB(O)c1ccco1", "COc1ccc(Cn2cnc3c(Cl)nc(C4CC4)nc32)cc1.OB(O)C1CC1", "BrC1CC1.COc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1", "COc1ccc(Cn2cnc3c(Cl)nc(C4CC4)nc32)cc1.[Mg+]C1CC1", "CCCC[Sn](CCCC)(CCCC)c1ccco1.COc1ccc(Cn2cnc3c(Cl)nc(C4CC4)nc32)cc1", "COc1ccc(CCl)cc1.c1ccc(-c2nc(C3CC3)c3nc[nH]c3n2)cc1", "COc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1.[Mg+]C1CC1", "BrC1CC1.COc1ccc(Cn2cnc3c(-c4ccco4)nc(I)nc32)cc1", "COc1ccc(Cn2cnc3c(Cl)nc(C4CC4)nc32)cc1.[Zn+]C1CC1", "COc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1.OB(O)C1CC1", "COc1ccc(Cn2cnc3c(Cl)nc(C4CC4)nc32)cc1.C[Sn](C)(C)c1ccco1", "BrC1CC1.COc1ccc(Cn2cnc3c(Cl)nc(C4CC4)nc32)cc1", "CC1(C)OB(C2CC2)OC1(C)C.COc1ccc(Cn2cnc3c(Cl)nc(C4CC4)nc32)cc1", "BrC1CCC1.COc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1", 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"CCN=C1CCc2[nH]c3ccc(OCc4ccccc4)cc3c2C1", "CC#N.NC1CCc2[nH]c3ccc(OCc4ccccc4)cc3c2C1", "CCNC1CCc2[nH]c3ccc(OCc4ccccc4)cc3c2C1.O=C1CCC(=O)N1Br", "CCI.NC12CCc3[nH]c4ccc(OCc5ccccc5)cc3C2C1", "CCI.c1ccc(COc2ccc3c(c2)[nH]c2ccc(N)cc23)cc1", "CCI.[N-]=[N+]=NC1CCc2[nH]c3ccc(OCc4ccccc4)cc3c2C1", "CCI.NC1CCc[Se]c2ccc(OCc3ccccc3)cc2C1", "CCI.NC1CCC([nH]c2ccc(OCc3ccccc3)cc2C1", "CCI.NC1CCc2[nH]c3ccc(OCc4ccccc4)cC3c2C1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "4624": {"prediction": ["COc1c(NC(=O)Nc2ccc(C(=O)OC(C)(C)C)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O", "CC1(C)OB(C(=O)O)OC1(C)C.COc1c(NC(=O)Nc2ccc(C(=O)O)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O", "CC(C)(C)OC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OC(C)(C)C)c3ccccc23)cc1NS(C)(=O)=O", "CC(C)(C)OC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OC(C)(C)C)c3ccccc23)c2ccccc12", "COc1c(NC(=O)Nc2ccc(C(=O)OCc3ccccc3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O", "CC1(C)OB(C(=O)OC(C)(C)C)O2)OC1(C)C.COc1c(NC(=O)Nc2ccc(C(=O)O)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O", "CC1(C)OB(c2ccc(C(=O)O)c3ccccc23)OC1(C)C.COc1c(NC(=O)Nc2ccc(C(=O)O)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O", "CC(C)(C)OC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OC(C)(C)C)c3ccccc23)cc1OC", "CCOC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OC(C)(C)C)c3ccccc23)c2ccccc12", "CC1(C)OB(C(=O)O)OC1(C)C.COc1c(NC(=O)Nc2ccc(C(=O)OC(C)(C)C)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O", "CC(C)(C)OC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OC(C)(C)C)c3ccccc23)c2cc(C(C)(C)C)cc(NS(C)(=O)=O)c12", "CC(C)(C)OC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OC(C)(C)C)c3ccccc23)c2cc(C(C)(C)C)cc(NS(C)(=O)=O)c21", "CC1(C)OB(C(=O)OC(C)(C)C)O2)OC1(C)C.COc1c(NC(=O)Nc2ccc(C(=O)OC(C)(C)C)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O", "CC(C)(C)OC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)O)c3ccccc23)cc1NS(C)(=O)=O", "CC1(C)OB(Cc2ccc(C(=O)O)c3ccccc23)OC1(C)C.COc1c(NC(=O)Nc2ccc(C(=O)O)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O", "CC(C)(C)OC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)OC(C)(C)C)c3ccccc23)c2cc(C(C)(C)C)ccc1NS(C)(=O)=O", "CC1(C)OB(C(=O)OC(C)(C)C)O1.COc1c(NC(=O)Nc2ccc(C(=O)O)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O", "CC(C)(C)OC(=O)c1ccc(NC(=O)Nc2ccc(C(=O)O)c3ccccc23)c2cc(C(C)(C)C)cc(C(C)(C)C)c1NS(C)(=O)=O", "CCOC(=O)c1ccc(NC(=O)Nc2cc(C(=O)OC(C)(C)C)cc(C(C)(C)C)c3ccccc23)c2ccccc12", "CC1(C)OB(C(=O)OC(C)(C)C)Oc2ccccc21.COc1c(NC(=O)Nc2ccc(C(=O)O)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "4628": {"prediction": ["CC(C)(C)OC(=O)N1CCC(COc2sncc2N)CC1.O=C(O)c1ccc(F)c(-c2c(F)cccc2F)n1", "CC(C)(C)OC(=O)N1CCC(COc2nscc2N)CC1.O=C(O)c1ccc(F)c(-c2c(F)cccc2F)n1", "CC(C)(C)OC(=O)N1CCC(COc2nsnc2N)CC1.O=C(O)c1ccc(F)c(-c2c(F)cccc2F)n1", "CC(C)(C)OC(=O)N1CCC(COc2sncc2NC(=O)c2ccc(F)c(Br)n2)CC1.OB(O)c1c(F)cccc1F", "CC(C)(C)OC(=O)N1CCC(COc2[s+]ncc2N)CC1.O=C(O)c1ccc(F)c(-c2c(F)cccc2F)n1", "CC(C)(C)OC(=O)N1CCC(COc2sncc2NC(=O)c2ccc(F)c(Cl)n2)CC1.OB(O)c1c(F)cccc1F", "CC(C)(C)OC(=O)N1CCC(COc2sncc2N)CC1.O=C(Cl)c1ccc(F)c(-c2c(F)cccc2F)n1", "CC(C)(C)OC(=O)N1CCC(COc2nscc2NC(=O)c2ccc(F)c(Br)n2)CC1.OB(O)c1c(F)cccc1F", "CC(C)(C)OC(=O)N1CCC(COc2nscc2NC(=O)c2ccc(F)c(Cl)n2)CC1.OB(O)c1c(F)cccc1F", "CC(C)(C)OC(=O)N1CCC(COC2SCC2N)CC1.O=C(O)c1ccc(F)c(-c2c(F)cccc2F)n1", "CC(C)(C)OC(=O)N1CCC(COc2csnc2N)CC1.O=C(O)c1ccc(F)c(-c2c(F)cccc2F)n1", "CC(C)(C)OC(=O)N1CCC(COc2[n+]scc2N)CC1.O=C(O)c1ccc(F)c(-c2c(F)cccc2F)n1", "CC(C)(C)OC(=O)N1CCC(COc2sncc2N)CC1.O=C(O)c1ccc(F)c(-c2nc(F)ccc2F)n1", "CC(C)(C)OC(=O)N1CCC(COc2[NH3+])CC1.O=C(O)c1ccc(F)c(-c2c(F)cccc2F)n1", "CC(C)(C)OC(=O)N1CCC(COc2sncc2N)CC1.O=C(O)c1ccc(F)c(-c2c(F)cccc2Cl)n1", "CC(C)(C)OC(=O)N1CCC(COc2Br)CC1.O=C(O)c1ccc(F)c(-c2c(F)cccc2F)n1", "CC(C)(C)OC(=O)N1CCC(COc2oncc2N)CC1.O=C(O)c1ccc(F)c(-c2c(F)cccc2F)n1", "CC(C)(C)OC(=O)N1CCC(COc2sncc2N)CC1.O=C(O)c1ccc(F)c(-c3c(F)cccc3F)n1", "CC(C)(C)OC(=O)N1CCC(COc2sncc2N.O=C(O)c1ccc(F)c(-c2c(F)cccc2F)n1", "CC(C)(C)OC(=O)N1CCC(COc2sncc2N)Cc1.O=C(O)c1ccc(F)c(-c2c(F)cccc2F)n1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "4632": {"prediction": 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"CCOC(=O)c1ccc(OC)c(OC(C)C)c1", "CCOC(=O)c1ccc(OC)c(OC)c1.CC(C)[Mg+]", "CC(=O)c1ccc(OC)c(OC)c1.COCCBr", "CC(=O)c1ccc(OC)c(OC)c1.CO", "CC(C)I.COc1ccc(C=O)cc1OC", "CC(C)[Mg+].COc1ccc(C=O)cc1O", "CC(C)[S-].COc1ccc(C=O)cc1OC"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "161": {"prediction": ["CC(Br)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12.COc1ccc(C#N)cc1N", "COc1ccc(C#N)cc1N.COc1cc(C#N)cc2c(=O)cc(N3CCOCC3)oc12", "COc1ccc(C#N)cc1N.Cc1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12", "COc1ccc(C#N)cc1NC(C)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12.C[Mg+]", "COc1ccc(C#N)cc1N.Cc1cc(C(=O)O)cc2c(=O)cc(N3CCOCC3)oc12", "COc1ccc(C#N)cc1NC(C)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12", "COc1ccc(C#N)cc1N.COc1ccc(C#N)cc1NC(C)c1cc(C(=O)O)cc2c(=O)cc(N3CCOCC3)oc12", "COc1ccc(C#N)cc1NC(C)c1cc(C(=O)O)cc2c(=O)cc(N3CCOCC3)oc12.CNC", "COc1ccc(C#N)cc1NC.Cc1cc(C(=O)O)cc2c(=O)cc(N3CCOCC3)oc12", "CC(=O)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12.COc1ccc(C#N)cc1N", 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"N#Cc1ccccc1N.O=C(Cl)c1ccco1", "N#Cc1ccccc1N.O=C(Cl)c1ccccc1Cl", "N#Cc1ccccc1N)c1ccccc1.O=C(Cl)c1ccccc1", "N#Cc1ccccc1N.O=C(CCl)c1ccccc1", "C#Cc1ccccc1N.O=C(Cl)c1ccccc1", "N#Cc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1", "N#Cc1ccccc1N.O=C(Cl)c1cccs1", "N#Cc1ccccc1N.O=C(Br)c1ccccc1", "N#Cc1ccccc1N.O=C(Cl)c1cccnc1", "N#Cc1ccccc1N=C=O.Oc1ccccc1", "N#Cc1ccccc1N.O=C(Cl)c1ccccc1O", "N#Cc1ccccc1N.S=C(Cl)c1ccccc1", "N#Cc1ccccc1N.O=C(O)c1ccccc1Cl"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "169": {"prediction": ["COCc1nc(Cl)c2ccc(-c3ncccc3Cl)nc2n1.Nc1ccc(C(F)(F)F)cc1", "C[O-].FC(F)(F)c1ccc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3Cl)nc2n1", "CI.OCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3Cl)nc2n1", "C[O-].Clc1cccnc1-c1ccc2c(Cl)nc(COc3ccc(C(F)(F)F)cc3)nc2n1", "C[O-].FC(F)(F)c1ccc2c(Nc3ccc(C(F)(F)F)cc3)cc(-c3ncccc3Cl)nc2n1", "C[O-].Clc1cccnc1-c1ccc2c(Cl)nc(COc3ccc(C(F)(F)F)cc3)c2n1", "COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(Cl)nc2n1.Nc1ccc(C(F)(F)F)cc1", 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"Brc1cccc2ccc(-n3cnc4c5c(cc43)OCCO5)nc12.CC(C)(C)OC(=O)NC1CCNCC1", "Brc1cc2cccc(-n3cnc4cc5c(cc43)OCCO5)n2c1.CC(C)(C)OC(=O)NC1CCNCC1", "Brc1cccc2ccc(-n3cnc4cc4c(cc33)OCCO4)nc12.CC(C)(C)OC(=O)NC1CCNCC1", "Brc1cccc2ccc(-n3cnc4cc5c(cc34)OCCO3)nc12.CC(C)(C)OC(=O)NC1CCNCC1", "Brc1ccc2ccc(-n3cnc4cc5c(cc43)OCCO5)nc12.CC(C)(C)OC(=O)NC1CCNCC1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "177": {"prediction": ["Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@H]1C[C@@H](OCc2ccccc2)C1", "Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@H]1C[C@@H](OC(=O)c2ccccc2)C1", "Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@H]1C=C[C@@H](O)C1", "Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@H]1C[C@@H](OC(C)=O)C1", "Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@H]1C=CC(O)C1", "Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@H]1C=C[C@@H](OCc2ccccc2)C1", "Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@H]1C=C(O)C1", "Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@H]1C[C@H](OCc2ccccc2)C1", "Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@H]1C=CC(=O)C1", 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"COC(=O)c1sc(-n2cnc3cnccc32)cc1O.FC(F)CBr", "COC(=O)c1[se]c(-n2cnc3cnccc32)cc1O.FC(F)Oc1ccccc1CBr"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1485": {"prediction": ["CC(C)NC(C)C.O=C(Cl)c1ccc2cc(Br)ccc2c1", "CC(C)NC(C)C.O=C(O)c1ccc2cc(Br)ccc2c1", "CC(C)Nc1ccc(C)cc1.O=C(Cl)c1ccc2cc(Br)ccc2c1", "CC(C)N[C@H](C)C.O=C(Cl)c1ccc2cc(Br)ccc2c1", "CC(C)Nc1ccc(Br)cc1.O=C(Cl)c1ccc2cc(Br)ccc2c1", "CC(C)Nc(C)C.O=C(Cl)c1ccc2cc(Br)ccc2c1", "CC(C)N(C(C)C)C(C)C.O=C(Cl)c1ccc2cc(Br)ccc2c1", "CC(C)N[C@@H](C)C.O=C(Cl)c1ccc2cc(Br)ccc2c1", "CC(C)Nc(C(C)C)C.O=C(Cl)c1ccc2cc(Br)ccc2c1", "CC(C)Nc1ccccc1.O=C(Cl)c1ccc2cc(Br)ccc2c1", "CC(C)N[C@H](C)C.O=C(O)c1ccc2cc(Br)ccc2c1", "CC(C)Nc1ccc(C)cc1C.O=C(Cl)c1ccc2cc(Br)ccc2c1", "CC(C)Nc1C(C)C.O=C(Cl)c1ccc2cc(Br)ccc2c1", "CC(C)N(C(=O)Cl)C(C)C.O=C(Cl)c1ccc2cc(Br)ccc2c1", "CC(C)Nc1ccC(C)C.O=C(Cl)c1ccc2cc(Br)ccc2c1", "CC(C)Nc1cc(Br)ccc1.O=C(Cl)c1ccc2cc(Br)ccc2c1", "CC(C)Nc1ccc(C(C)C)cc1.O=C(Cl)c1ccc2cc(Br)ccc2c1", 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"C#Cc1ccc(F)cc1.O=S(=O)(Oc1cncc(Br)c1)C(F)(F)F", "C#Cc1ccc(F)cc1.Brc1cncc(Br)c1", "C#Cc1ccc(F)cc1.Fc1cncc(Br)c1", "C(#Cc1ccc(F)cc1)c1cncc(Br)c1", "Brc1cncc(Br)c1.C#Cc1ccc(O)cc1", "Brc1cscc1.C#Cc1ccc(F)cc1", "Brc1cncc(Br)c1.Fc1ccc(C#C[Cu])cc1", "Brc1cncc(Br)c1.Fc1ccc(C#C[Si](C)(C)C)cc1", "C#Cc1ccc(F)cc1.Ic1cncc(Br)c1", "Brc1cncc(Br)c1.OCc1ccc(F)cc1", "Brc1cncc(I)c1.C#Cc1ccc(F)cc1", "Brc1c[nH]cn1.C#Cc1ccc(F)cc1", "Fc1ccc(C#Cc2cncc(Br)c2)cc1", "C#Cc1ccc(F)cc1.Oc1cncc(Br)c1", "C[Si](C)(C)C#Cc1ccc(F)cc1.O=Cc1cncc(Br)c1", "Brc1cncc(Br)c1.OB(O)c1ccc(F)cc1", "Brc1cncc(Br)c1.C#Cc1ccc(CO)cc1", "Brc1cncc(Br)c1.Fc1ccc(C#CBr)cc1", "Brc1cncc(Br)c1.C#CCc1ccc(F)cc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1637": {"prediction": ["CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1cc(Nc2cc(Cl)cn(C)c2=O)nn1", "CC(=O)OCc1c(Br)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1cc(N)cc(=O)n1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O", "CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1cc(Nc2cc(Br)cn(C)c2=O)nn1", "CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CN1CC(Nc2cc(Cl)cn(C)c2=O)C1", "CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CN1CC(Nc2cc(Br)cn(C)c2=O)C1", "CC(=O)OCc1c(Br)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1cc(N)cc(=O)n1C", "CC(=O)OCc1c(Br)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1cc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)nn1", "CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1cc(Nc2cc(Cl)cn(C)c2=O)cn1", "CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CN1CC(Nc2cc(Br)cn(C)c2=O)C1=O", "CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1cc(Nc2cc(Cl)n(C)c2=O)nn1", "CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1cc(Nc2cc(Cl)cn(C)n2)cc(F)c1=O", "CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CN1CC(Nc2cc(Cl)cn(C)c2=O)CC1", "CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1cc(Nc2cc(Cl)nn(C)c2=O)nn1", "CC(=O)OCc1c(Br)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1cc(N)cc(=O)n1-c1ncc2cc(C(C)(C)C)cc(F)c2c1=O", "CC(=O)OCc1c(Br)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1cc(N)cc(-n2ncc3cc(C(C)(C)C)cc(F)c3c2=O)n1", "CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CN1CC(Nc2cc(Cl)cn(C)n2)C1=O", "CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CN1CC(Nc2cc(Cl)cn(C)c2=O)C1=O", "CC(=O)OCc1c(Br)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1cc(N)cc(Nc2cc(C(C)(C)C)cc(F)c2=O)n1", "CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1cc(Nc2cc(Br)cn(C)c2=O)cn1", "CC(=O)OCc1c(Br)ccnc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cn1cc(N)cc(-n2ncc3cc(C(C)(C)C)cc(F)c3c2=O)c1=O"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1641": {"prediction": ["COc1ccc(C(NC2=N[C@](C)(c3cc(N)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(c1ccccc1)c1ccccc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(Br)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.N=C(c1ccccc1)c1ccccc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(N)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.ClC(c1ccccc1)c1ccccc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(Br)ccc3F)C(F)(F)CO2)(c2ccccc2)c2ccc(OC)cc2)cc1.N=C(c1ccccc1)c1ccccc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(N)ccc3F)C(F)(F)CO2)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(c1ccccc1)c1ccccc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(Br)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(c1ccccc1)c1ccccc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(N)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(O)C(c1ccccc1)c1ccccc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(N)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.S=C(c1ccccc1)c1ccccc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(N)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(c1ccccc1)c1ccccn1", "COc1ccc(C(NC2=N[C@](C)(c3cc(N)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(c1ccccc1)c1cccc(Cl)c1", "COc1ccc(C(NC2=N[C@](C)(c3cc(N)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.Cl=C(c1ccccc1)c1ccccc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(Br)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.S=C(c1ccccc1)c1ccccc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(Br)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.OB(O)c1ccccc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(N)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc((OC)cc2)cc1.O=C(c1ccccc1)c1ccccc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(Br)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.OB(O)/C=C(\\c1ccccc1)c1ccccc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(Br)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.OB(O)c1ccc(N=C(c2ccccc2)c2ccccc2)cc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(Br)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc((OC)cc2)cc1.N=C(c1ccccc1)c1ccccc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(Br)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.NC(c1ccccc1)c1ccccc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(N)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(c1ccccc1)c1cccnc1", "COc1ccc(C(NC2=N[C@](C)(c3cc(N)ccc3F)C(F)(F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(c1ccccc1)c1ccc(Cl)cc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1645": {"prediction": ["COc1ccnc(Cl)c1.Nc1ccc(O)cc1", "COc1ccnc(Oc2ccc([N+](=O)[O-])cc2)c1", "COc1ccnc(F)c1.Nc1ccc(O)cc1", "C[O-].Nc1ccc(Oc2ccnc(Cl)c2)cc1", "C[O-].Nc1ccc(Oc2cc(Cl)ccn2)cc1", "COc1ccnc(-c2ccc([N+](=O)[O-])cc2)c1", "COc1ccnc(Br)c1.Nc1ccc(O)cc1", "COc1ccnc(O)c1.Nc1ccc(O)cc1", "COc1ccnc(N)c1.Nc1ccc(O)cc1", "COc1ccnc(Cl)c1.Nc1ccc([O-])cc1", "COc1ccnc([O-])c1.Nc1ccc(O)cc1", "COc1ccnc(.Nc1ccc(O)cc1", "COc1cc[n+]([O-])cc1.Nc1ccc(O)cc1", "COc1ccnc(I)c1.Nc1ccc(O)cc1", "CO.Nc1ccc(Oc2ccnc(Cl)c2)cc1", "COc1ccnc(-c2ccc(NC(C)=O)cc2)c1", "CO.Nc1ccc(Oc2cc(Cl)ccn2)cc1", "COc1ccnc(Cl)c1.N)c1ccc(O)cc1", "COc1ccnc(Cl.Nc1ccc(O)cc1", "Nc1ccc(O)cc1.Nc1ccc(Cl)cc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1649": {"prediction": ["CCOC(=O)c1ccc(Oc2ccc(Br)c(C=O)c2)cc1OC.OCCO", "CCOC(=O)c1ccc(Oc2ccc(N)c(C3OCCO3)c2)cc1OC.O=Cc1ccccc1Br", "CCOC(=O)c1ccc(Oc2ccc(N)c(C3OCCO3)c2)cc1OC.O=Cc1ccc(Br)cc1Br", "CCOC(=O)c1ccc(Oc2ccc(N)c(C3OCCO3)c2)cc1OC.O=Cc1cc(F)ccc1Br", "CCOC(=O)c1ccc(Oc2ccc(N)c(C3OCCO3)c2)cc1OC.O=Cc1cc(Br)ccc1Br", "CCOC(=O)c1ccc(Oc2ccc(N)c(C=O)c2)cc1OC.OCCO", "CCOC(=O)c1ccc(Oc2ccc(Br)c(C3OCCO3)c2)cc1OC.OB(O)c1ccoc1", "CCOC(=O)c1ccc(Oc2ccc(N)c(C3OCCO3)c2)cc1OC.O=C1CCO1", "CCOC(=O)c1ccc(Oc2ccc(N)c(C3OCCO3)c2)cc1OC.O=Cc1cccc(Br)c1", "CCOC(=O)c1ccc(Oc2ccc(N)c(C3OCCO3)c2)cc1OC.O=Cc1ccoc1Br", "CCOC(=O)c1ccc(Cl)cc1OC.Oc1ccc(Br)c(C2OCCO2)c1", "CCOC(=O)c1ccc(Oc2ccc(N)c(Br)c2)cc1OC.O=Cc1cc(F)ccc1Br", "CCOC(=O)c1ccc(Oc2ccc(N)c(C3OCCO3)c2)cc1OC.O=CO", "CCOC(=O)c1ccc(Oc2ccc(N)c(C3OCCO3)c2)cc1OC.O=CCO", "CCOC(=O)c1ccc(Oc2ccc(N)c(C3OCCO3)c2)cc1OC.O=Cc1ccoc1ccc(Br)cc1Br", "CCOC(=O)c1ccc(Oc2ccc(N)c(C3OCCO3)c2)cc1OC.O=Cc1ccoc1ccc(Cl)cc1Br", "CCOC(=O)c1ccc(Oc2ccc(N)c(Br)c2)cc1OC.O=Cc1cc(B(O)O)ccc1Br", "CCOC(=O)c1ccc(Oc2ccc(N)c(Br)c2)cc1OC.O=Cc1ccoc1Br", "CCOC(=O)c1ccc(Oc2ccc(N)c(C3OCCO3)c2)cc1OC.O=Cc1ccccc1", "CCOC(=O)c1ccc(Oc2ccc(N)c(C3OCCO3)c2)cc1OC.O=Cc1cccc(F)c1Br"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1653": {"prediction": ["CC#CCOc1cc(Cl)ncn1.CC1(C)CCNC1", "CC#CCOc1cc(N2CCC(C)(C)C2)ncn1.CC1CCNC1", "CC1(C)CCNC1.CC#CCOc1cc(Cl)ncn1", "CC#CCOc1cc(N2CCC(C)(C)C2)ncn1.CC1(C)CCNC1", "CC#CCOc1cc(N2CCC(C)(C)C2)ncn1.CCI", "CC#CCOc1cc(Cl)ncn1.CC1CCNC1", "CC#CCOc1cc(N2CCC(C)(C)C2)ncn1.CI", "CC#CCO.CC1(C)CCNC1", "CC#CCOc1cc((Cl)ncn1.CC1(C)CCNC1", "CC#CCOc1cc(Cl)ncn1.CC1(F)CCNC1", "CC#CCOc1cc(N2CC[C@@H](C)C2)ncn1.CCI", "CC#CCOc1cc(Cl)ncn1.CC1(N)CCNC1", "CC#CCOc1cc(Cl)ncn1.CCC1(C)CCNC1", "CC#CCOc1cc(Cl)ncn1.CC1(C)CC[NH2+]C1", "CC#CCOc1cc(N2CCC(C)C2)ncn1.CCI", "CC#CCOc1cc(Cl)ncn1.CC1(O)CCNC1", "CC1CCNC1.CC#CCOc1cc(Cl)ncn1", "CC#CCOc1cc(N2CCC(C)(C)C2)ncn1", "CC#CCOc1cc(Cl)nc[n+]1.CC1(C)CCNC1", "CC#CCOc1cc(N2CC[C@@H](C)C2)ncn1.CC1(C)CCNC1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1657": {"prediction": ["CC(=O)OC(C)=O.Cc1ccc(Cl)cc1N", "CC(=O)Cl.Cc1ccc(Cl)cc1N", "CC(=O)O.Cc1ccc(Cl)cc1N", "CC(N)=O.Cc1ccc(Cl)cc1Br", "CC(=O)Nc1cc(Cl)ccc1C(O)c1ccccc1", "CC(=O)Nc1cc(Cl)ccc1C(=O)O", "CC(=O)Nc1cc(Cl)ccc1C(O)CO", "CC(=O)Nc1cc(Cl)ccc1C(O)c1ccc(Cl)cc1", "CC(=O)Nc1cc(Cl)ccc1CO", "CC(=O)Nc1cc(Cl)ccc1C(C)=O", "CC(=O)Nc1cc(Cl)ccc1C(=O)OC(C)(C)C", "CC(N)=O.Cc1ccc(Cl)cc1F", "CC(=O)Nc1cc(Cl)ccc1C(O)C(F)(F)F", "CC(=O)N(C(C)=O)c1cc(Cl)ccc1C", "CC(=O)Nc1cc(Cl)ccc1C=O", "CC(=O)OC(C)=O.Cc1ccc(Cl)cc1", "CC(=O)Nc1cc(Cl)ccc1COS(C)(=O)=O", "CC(=O)OC(C)=O.Cc1cccClCl)cc1N", "CC(N)=O.Cc1ccc(Cl)cc1O", "CC(=O)Nc1cc(Cl)ccc1C(Br)CO"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1661": {"prediction": ["COc1cc(/C=C(\\CCCCl)C(=O)OC(C)(C)C)ccc1-n1cnc(C)c1", "CCOC(=O)/C(=C/c1ccc(-n2cnc(C)c2)c(OC)c1)CCCCl", "CCOC(=O)C(CCCCl)=Cc1ccc(-n2cnc(C)c2)c(OC)c1", "CCOC(=O)/C(=C/c1ccc(-n2cnc(C)c2)c(OC)c1)n1cnc(C)c1", "CCOc1cc(/C=C(\\CCCCl)C(=O)OC(C)(C)C)ccc1-n1cnc(C)c1", 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"O=C1c2ccccc2CC(=O)N1Cc1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Cl", "O=C1ccccc1.O=C1CC(c2cc(Cl)c(Cl)c(Cl)c2)(C(F)(F)F)C1", "O=C(NCc1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Cl)c1ccccc1", "O=C1c2ccccc2CC1C(c2cc(Cl)c(Cl)c(Cl)c2)=NOC1c1ccc(CNC(=O)C(F)(F)F)c(Cl)c1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1889": {"prediction": ["CCN(CC)c1cc(F)c(N)cc1F.S=C(Cl)Cl", "CCN(CC)c1cc(F)c(N)cc1FF.S=C(Cl)Cl", "CCN(CC)c1cc(F)c(N)cc1F.[S-]=C(Cl)Cl", "CCN(CC)c1cc(N)c(F)cc1F.S=C(Cl)Cl", "CCN(CC)c1cc(F)c(N)cc1F.S=CCl", "CCN(CC)c1cc(F)c(N)cc1F.S=CsCl", "CCN(CC)c1cc(F)c(N)cc1F.S=)Cl", "CCN(CC)c1cc(F)c(N)cc1F.[S@@]=C(Cl)Cl", "CCN(CC)c1cc2c(F)c(N)cc1F.S=C(Cl)Cl", "CCN(CC)c1cc(F)c(N)cc1F", "CCN(CC)c1cc1cc(F)c(N)cc1F.S=C(Cl)Cl", "CCN(CC)c1cc(F)c(N)cc1F.S=C(Cl)ClCl", "CCN(CC)c1cc(F)c(N)cc1F.7S=C(Cl)Cl", "CCN(CC)c1cc(F)c(N)cc1F.S=Cl", "CCN(CC)c1cc(F)c(N)cc1F.S=C[PH]Cl", "CCN(CC)c1cc(F)c(N)cc1F.[S@]=C(Cl)Cl", "CCN(CC)c1cc(F)c(N)cc1F.S=C(Cl)s1", "CCN(CC)c1cc(F)c(N=C=S)cc1F.NN", "CCN(CC)c1cc(F)c(N=C=S)cc1F.CN(C)c1cc(N)c(F)cc1F", "CCN(CC)c1cc2c(F)c(N)cc2F)cc1F.S=C(Cl)Cl"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1893": {"prediction": ["Brc1csc(Br)c1.COc1ccc(B(O)O)cc1", "Brc1cscc1Br.COc1ccc(B(O)O)cc1", "Brc1csc(Br)c1", "Brc1cscc1.COc1ccc(B(O)O)cc1", "Brc1csc(Br)c1Br.COc1ccc(B(O)O)cc1", "Brc1cscn1.COc1ccc(B(O)O)cc1", "Brc1cscBr.COc1ccc(B(O)O)cc1", "Brc1csc)c1.COc1ccc(B(O)O)cc1", "Brc1cscCBr.COc1ccc(B(O)O)cc1", "Brc2cscc2Br.COc1ccc(B(O)O)cc1", "Brc1csc(Br)c1[Mg].COc1ccc(B(O)O)cc1", "Brc1csc(Br)c1.COc1ccc(BCO)O)cc1", "Brc1csc(Br)c1.COc1ccc([Mg+])cc1", "Brc1cscBr)c1.COc1ccc(B(O)O)cc1", "Brc3cscc3Br)ccBr.COc1ccc(B(O)O)cc1", "Brc1coc(Br)c1.COc1ccc(B(O)O)cc1", "Brc1csc(Br)c1.COc1ccc([Sn](C)(C)C)cc1", "Brc1csc[C@H]1.COc1ccc(B(O)O)cc1", "Brc1csc(Br)c1).COc1ccc(B(O)O)cc1", "Brc1csc(Br)c1.COc1ccc([Zn]Br)cc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1897": {"prediction": ["CC(C)(C)OC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1.COC(=O)c1cc(I)ccc1F", "CC(C)(C)OC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1.COC(=O)c1cc(Br)ccc1F", "CC(C)(C)OC(=O)N1CCC([Zn+])CC1.COC(=O)c1cc(I)ccc1F", "CC(C)(C)OC(=O)N1CCC(=O)CC1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1F", "CC(C)(C)OC(=O)N1CCC([Zn+])CC1.COC(=O)c1cc(Br)ccc1F", "CC(C)(C)OC(=O)N1CCC(=O)CC1.COC(=O)c1cc(I)ccc1F", "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)c1cc(C2CCNCC2)ccc1F", "COC(=O)c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1F", "CC(C)(C)OC(=O)N1CCC(=O)CC1.COC(=O)c1cc([Mg+])ccc1F", "CC(C)(C)OC(=O)N1CCC(I)CC1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1F", "COC(=O)c1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1F", "CC(C)(C)OC(=O)N1CCC(=O)CC1.COC(=O)c1cc(C2CCNCC2)ccc1F", "CC(C)(C)OC(=O)N1CCC(=O)CC1.COC(=O)c1cc(Br)ccc1F", "CC(C)(C)OC(=O)N1CCC(=B2OC(C)(C)C(C)(C)O2)CC1.COC(=O)c1cc(Br)ccc1F", "CC(C)(C)OC(=O)N1CCC(=B2OC(C)(C)C(C)(C)O2)CC1.COC(=O)c1cc(I)ccc1F", "CC(C)(C)OC(=O)N1CCC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.COC(=O)c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1F", "CC(C)(C)OC(=O)N1CCC([Zn+])CC1.COC(=O)c1cc(C2CCNCC2)ccc1F", "COC(=O)c1cc(Br)ccc1F.COC(=O)C1CCN(C(=O)OC(C)(C)C)CC1", "CC(C)(C)OC(=O)N1CCC(Br)CC1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1F", "CC(C)(C)OC(=O)N1CCC(O)CC1.COC(=O)c1cc(I)ccc1F"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1901": {"prediction": ["CC(=O)c1cc(Cl)ccc1N.COC(=O)N=S(=O)(=O)C(F)(F)F", "CC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.COC(=O)Cl", "CC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.COC(=O)NN=C(C)c1cc(Cl)ccc1N", "COC(=O)NN=C(C)c1cc(Cl)ccc1N.O=S(=O)(Cl)C(F)(F)F", "CC1=C(Br)c2cc(Cl)ccc2NS(=O)(=O)C(F)(F)F)c1.COC(=O)NN", "CC1=C(Br)c2cc(Cl)ccc2NS(=O)(=O)C(F)(F)F1.COC(=O)NN", "CC1=C(Br)c2cc(Cl)ccc2NS(=O)(=O)C(F)(F)F)c2ccccc21.COC(=O)NN", "CC(=O)c1cc(Cl)ccc1N.COC(=O)N=C(C)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F", "CC1=C(Br)c2cc(Cl)ccc2NS(=O)(=O)C(F)(F)F)cc12.COC(=O)NN", "CC1=C(Br)c2cc(Cl)ccc2NS(=O)(=O)C(F)(F)F)ccc21.COC(=O)NN", "CC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.COC(=O)NN", "CC(=O)c1cc(Cl)ccc1N.O=S(=O)(Cl)C(F)(F)F", "CC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.COC(=O)NN=C=O", "CCOC(=O)NN=C(C)c1cc(Cl)ccc1N.O=S(=O)(Cl)C(F)(F)F", "CC1=C(C(=O)NN)c2ccc(Cl)cc21.O=S(=O)(Cl)C(F)(F)F", "COC(=O)NN.COC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F", "COC(=O)NN.O=C(O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F", "CC1=C(Br)c2cc(Cl)ccc2NS(=O)(=O)C(F)(F)F.COC(=O)NN", "CC1=C(Cl)c2cc(Cl)ccc2NS(=O)(=O)C(F)(F)F)c2ccccc21.COC(=O)Cl", "CC1=C(Br)c2cc(Cl)ccc2NS(=O)(=O)C(F)(F)F)cc1.COC(=O)NN"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1905": {"prediction": ["C=CC(=O)NCCN(C)c1cccc(Nc2cc(Br)cn(C)c2=O)n1.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCC3", "C=CC(=O)NCCN(C)c1cccc(Nc2cc(Br)cn(C)c2=O)n1.CC(=O)OCc1c(-c2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2=O)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCCCCCC3", "C=CC(=O)NCCN(C)c1cccc(Nc2cc(Br)cn(C)c2=O)n1.CC(=O)OCc1c(-c2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2=O)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCCCCC3", "C=CC(=O)NCCN(C)c1cccc(Nc2cc(Br)cn(C)c2=O)n1.COC(=O)COc1c(B2OC(C)(C)C(C)(C)O2)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCC3", "C=CC(=O)NCCN(C)c1cccc(Nc2cc(Br)cn(C)c2=O)n1.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cc(F)cc1-n1ncc2c3c(sc2=O)CCCC3)cc1Br", "C=CC(=O)Cl.CC(=O)OCc1c(-c2cc(F)cc(Nc3cccc(N(C)CCN(C)c3=O)c2=O)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCC3", "C=CC(=O)NCCN(C)c1cccc(Nc2cc(Br)cn(C)c2=O)n1.CNCc1cccc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)n1", "C=CC(=O)NCCN(C)c1cccc(Nc2cc(Br)cn(C)c2=O)n1.CC(=O)OCc1c(Br)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCC3", "C=CC(=O)N(C)c1cccc(Nc2cc(Br)cn(C)c2=O)n1.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCC3", "C=CC(=O)NCCN(C)c1cccc(Nc2cc(Br)cn(C)c2=O)n1.CC(=O)OCc1c(-c2cc(F)cc(Nc3ncc4c5c(sc3c2=O)CCCC4)cc(F)cc1Br", "C=CC(=O)NCCN(C)c1cccc(Nc2cc(Br)cn(C)c2=O)n1.COC(=O)c1c(B2OC(C)(C)C(C)(C)O2)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCCC3", "C=CC(=O)NCCN(C)c1cccc(Nc2cc(Br)cn(C)c2=O)n1.CC(=O)OCc1c(-c2cc(F)cc(Br)c2)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCC3", "C=CC(=O)NCCN(C)c1cccc(Br)n1.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCC3", "C=CC(=O)NCCN(C)c1cccc(Nc2cc(Br)cn(C)c2=O)n1.CC(=O)OCc1c(-c2cc(F)cc(-n3ncc4c5c(sc4c3=O)CCCC5)c2=O)cc(F)cc1Br", "C=CC(=O)NCCN(C)c1cccc(Nc2cc(Br)cn(C)c2=O)n1.CC(=O)OCc1c(-c2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCCCCCCC3", "C=CC(=O)NCc1cccc(Nc2cc(Br)cn(C)c2=O)n1.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCC3", "C=CC(=O)NCCN(C)c1cccc(Nc2cc(Br)cn(C)c2=O)n1.CNCc1cccc(Nc2cc(Br)cn(C)c2=O)n1", "C=CC(=O)NCCN(C)c1cccc(Nc2cc(Br)cn(C)c2=O)n1.CC(=O)OCc1c(-c2cc(F)cc(N2NCc3c4c(sc3c1=O)CCCC4)cc(F)cc1Br", "C=CC(=O)Nc1cccc(Nc2cc(Br)cn(C)c2=O)n1.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCC3", "C=CC(=O)NCCN(C)c1cccc(Nc2cc(Br)cn(C)c2=O)n1.COC(=O)COCc1c(B2OC(C)(C)C(C)(C)O2)cc(F)cc1-n1ncc2c3c(sc2c1=O)CCCC3"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1909": {"prediction": ["CC(C)O.O=C(Cl)c1ccc(OCc2ccccc2)cc1", 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"Cc1cccnc1Br.[C-]#N", "BrCc1cccnc1Br.[C-]#N", "Cc1cccnc1Br.O=C1CCC(=O)N1Br", "BrC(Br)(Br)Br.N#Cc1ncccc1CO", "Cc1cccnc1Br.N#C[Cu]", "Cc1cccnc1C=O.O=C1CCC(=O)N1Br", "Cc1cccnc1C#N.O=C1CCC(=O)NN1Br", "Cc1cccnc1C#N.OO", "Cc1cccnc1F.O=C1CCC(=O)N1Br", "Cc1cccnc1Br.#C[Cu]", "Cc1cccnc1C#N", "Cc1cccnc1Br.[Mg+]#C[Cu]", "BrC(Br)(Br)Br.Cc1cccnc1C#N", "Cc1cccnc1C#N.O=C1CCC(=O)N7(C)=C1Br", "Cc1cccnc1C=O.N#C[Cu]", "Cc1cccnc1C#N)=O.O=C1CCC(=O)N1Br", "Cc1cccnc1Br.[C-]#O", "Cc1ccc(Br)nc1C#N.O=C1CCC(=O)N1Br", "Cc1cccnc1Br.[Mg+]#N"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1989": {"prediction": ["CC(C)(C)OC(=O)NCCC(=O)O.CC(C)C[C@H](N)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2C#N)cc1", "CC(C)(C)OC(=O)NCCC(=O)O.CC(C)C[C@H](N)C(=O)OCCOc1ccc(-c2c(C#N)c(CSCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2C#N)cc1", "CC(C)C[C@H](N)C(=O)O.N#Cc1c(-c2ccc(OCCOC(=O)CCNC(=O)OC(C)(C)C)cc2)nc(N2CCCC2)c(C#N)c1-c1csc(-c2ccc(Cl)cc2)n1", 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"C#Cc1cc(CN)cc(F)c1NS(C)(=O)=O.CS(=O)(=O)Nc1c(C(F)(F)F)ccc(OC2CCOC2)nc1C=CC(=O)O", "C#Cc1cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2OC2CCOC2)cc(F)c1NS(C)(=O)=O.O=C(OO)c1cccc(Cl)c1", "C#Cc1cc(CN)cc(F)c1NS(C)(=O)=O.CS(=O)(=O)NCc1ccc(C(F)(F)F)nc1OC1CCOC1", "C#Cc1cc(CN)cc(F)c1NS(C)(=O)=O=O.O=C(O)C=Cc1ccc(C(F)(F)F)nc1OC1CCOC1", "C#Cc1cc(CN)cc(F)c1NS(C)(=O)=O.CS(=O)(=O)Nc1c(C(F)(F)F)ccc(OC2CCOC2)c1C=O", "C#Cc1cc(CN)cc(F)c1NS(C)(=O)=O.CS(=O)(=O)OC1CCOC1.O=C(O)C=Cc1ccc(C(F)(F)F)nc1OC1CCOC1", "C#Cc1cc(CN)cc(F)c1NS(C)(=O)=O.CS(=O)(=O)Nc1c(C(F)(F)F)ccc(C(F)(F)F)n1C1CCOC1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2001": {"prediction": ["CC(=O)Nc1cn2nc(Cl)ccc2n1.O=S(=O)(Nc1cc(Br)cnc1Cl)c1ccc(F)cc1Cl", "CC(N)=O.O=S(=O)(Nc1cc(Cl)cnc1Cl)c1cc(-c2ccc3nc(Br)cn3n2)ccc1Cl", "CC(N)=O.O=S(=O)(Nc1cc(Br)cnc1Cl)c1cc(-c2ccc3nc(Br)cn3n2)ccc1Cl", "CC(N)=O.O=S(=O)(Nc1cc(Br)cnc1Cl)c1cc(-c2ccc3nc(Cl)cn3n2)ccc1Cl", "CC(N)=O.O=S(=O)(Nc1cc(-c2ccc3nc(Cl)cn3n2)ccc1Cl)c1ccc(F)cc1Cl", "CC(=O)O.Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)ccc2n1", "CC(=O)OC(C)=O.Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)ccc2n1", "CC(N)=O.O=S(=O)(Nc1cc(Br)cnc1Cl)c1ccc(F)cc1Cl.CC1(C)OB(c2ccc3nc(Cl)cn3n2)OC1(C)C", "CC(=O)Nc1cn2nc(Br)ccc2n1.O=S(=O)(Nc1cc(Br)cnc1Cl)c1ccc(F)cc1Cl", "CC(N)=O.O=S(=O)(Nc1cc(Br)cnc1Cl)c1ccc(F)cc1Cl", "CC(N)=O.O=S(=O)(Nc1cc(Br)cnc1Cl)c1ccc(Cl)cc1Cl.CC1(C)OB(c2ccc3nc(Cl)cn3n2)OC1(C)C", "CC(=O)Cl.Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)ccc2n1", "CC(=O)Nc1cn2nc(-c3cnc(Cl)c(N)c3)ccc2n1.O=S(=O)(Cl)c1ccc(F)cc1Cl", "CC(=O)Nc1cn2nc(Cl)ccc2n1.O=S(=O)(Nc1cc(Cl)cnc1Cl)c1ccc(F)cc1Cl", "CC(N)=O.O=S(=O)(Nc1cc(-c2ccc3nc(Br)cn3n2)ccc1Cl)c1ccc(F)cc1Cl", "CC(N)=O.O=S(=O)(Nc1cc(Br)cnc1Cl)c1cc(Cl)cnc1Cl", "CC(=O)Nc1cn2nc(Cl)ccc2n1.O=S(=O)(Nc1cc(I)cnc1Cl)c1ccc(F)cc1Cl", "CC(N)=O.O=S(=O)(Nc1cc(Br)cnc1Cl)c1ccc(-c2ccc3nc(Br)cn3n2)cc1Cl", "CC(N)=O.O=S(=O)(Nc1cc(Cl)cnc1Cl)c1cc(-c2ccc3nc(Br)cn3c2)ccc1Cl", "CC(N)=O.O=S(=O)(Nc1cc(I)cnc1Cl)c1cc(-c2ccc3nc(Cl)cn3n2)ccc1Cl"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2005": {"prediction": ["N#CCC(=O)Cl.Oc1ccc(F)cc1", "O=C(CCBr)c1ccc(F)cc1.[C-]#N", "N#CCC(=O)Cl.O=Cc1ccc(F)cc1", "CCOC(=O)C(C#N)c1ccc(F)cc1", "O=C(CCBr)c1ccc(F)cc1", "N#CCC(=O)Cl.Fc1ccccc1", "O=C(CCCl)c1ccc(F)cc1", "O=C(CBr)c1ccc(F)cc1.[C-]#N", "O=C(CCCl)c1ccc(F)cc1.[C-]#N", "N#CCC(=O)c1ccc(F)cc1", "N#CCC(=O)Cl.O=C(Cl)c1ccc(F)cc1", "N#CCC(=O)Cl.Nc1ccc(F)cc1", "N#CCC(=O)Cl.Fc1ccc(Br)cc1", "N#C[Cu].O=C(CBr)c1ccc(F)cc1", "N#CCC(=O)Cl.OB(O)c1ccc(F)cc1", "O=C(CC#N)c1ccc(F)cc1", "N#CCC(=O)Cl.O=C(CBr)c1ccc(F)cc1", "N#CCC(=O)Cl.O=C(O)c1ccc(F)cc1", "N#CC[Mg+].O=C(CBr)c1ccc(F)cc1", "O=C(C=Cc1ccc(F)cc1)c1ccc(F)cc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2009": {"prediction": ["CCCN(CCC)CCCCNC(=O)c1ccc(CNCc2nccn2C)cc1.Cn1ccnc1C=O", "CCCN(CCC)CCCCNC(=O)c1ccc(CNCc2nccn2C)cc1.Cn1ccnc1CCl", "CCCN(CCC)CCCCN.Cn1ccnc1CN(Cc1ccc(C(=O)O)cc1)Cc1nccn1C", "CCCN(CCC)CCCCNC(=O)c1ccc(CN(Cc2nccn2C)Cc2nccn2C)cc1.Cn1ccnc1C=O", "CCCN(CCC)CCCCNC(=O)c1ccc(CNCc2ncc[nH]2)cc1.Cn1ccnc1CCl", "CCCN(CCC)CCCCNC(=O)c1ccc(CNCc2ncc[nH]2)cc1.Cn1ccnc1C=O", "CCCN(CCC)CCCCNC(=O)c1ccc(CBr)cc1.Cn1ccnc1CNCc1nccn1C", "CCCN(CCC)CCCCNC(=O)c1ccc(CNCc2nccn2C.Cn1ccnc1C=O", "CCCN(CCC)CCCCNC(=O)c1ccc(CN(Cc2nccn2C)Cc2ncc(N)cc2)cc1.Cn1ccnc1C=O", "CCCN(CCC)CCCCNC(=O)c1ccc(CN(Cc2nccn2C)Cc2ncc(Br)cc2)cc1.Cn1ccnc1C=O", "CCCN(CCC)CCCCNC(=O)c1ccc(CN(Cc2nccn2C)Cc2ncc(C(=O)O)cc2)cc1.Cn1ccnc1C=O", "CCCN(CCC)CCCCNC(=O)c1ccc(CNCc2nccn2C)cc1.Cn1ccnc1CC=O", "CCCN(CCC)CCCCNC(=O)c1ccc(CNCc2nccn2C)cc1.Cn1ccnc1CO", "CCCN(CCC)CCCCNC(=O)c1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.Cn1ccnc1C=O", "CCCN(CCC)CCCCNC(=O)c1ccc(CN(Cc2nccn2C)Cc2nccn2C)cc1.Cn1ccnc1CCl", "CCCN(CCC)CCCCNC(=O)c1ccc(CNCc2nccn2C)cc1.Cn1ccnc1CBr", "CCCN(CCC)CCCCNC(=O)c1ccc(CN(Cc2nccn2C)Cc2ncc(C(=O)OC(C)(C)C)cc2)cc1.Cn1ccnc1C=O", "CCCN(CCC)CCCCNC(=O)c1ccc(CNCc2nccn2C)cc1.Cn1ccnc1C(=O)O", "CCCN(CCC)CCCCNC(=O)c1ccc(CNCc2nccn2C)cc1.Cn1ccnc1COS(C)(=O)=O", "CCCN(CCC)CCCCNC(=O)c1ccc(CN(Cc2nccn2C)Cc2ncc(Cl)cc2)cc1.Cn1ccnc1C=O"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2013": {"prediction": ["COC(=O)c1cc(Br)c(=O)n(Cc2ccc(OC)cc2)n1", "COc1ccc(Cn2nc(COC(C)=O)cc(Br)c2=O)cc1", "COc1ccc(Cn2nc(C(=O)OC)cc(Br)c2=O)cc1", "COc1ccc(Cn2nc(C(=O)O)cc(Br)c2=O)cc1", "COc1ccc(Cn2nc(C(=O)OCc3ccccc3)cc(Br)c2=O)cc1", "COC(=O)c1cc(Br)c(=O)n(Cc2ccc(OC)cc2)nc1Br", "COc1ccc(Cn2nc(COCc3ccc(Br)cc3)cc(Br)c2=O)cc1", "COc1ccc(Cn2nc(COC3CCCCO3)cc(Br)c2=O)cc1", "COc1ccc(Cn2nc(COCc3ccccc3)cc(Br)c2=O)cc1", "COC(=O)c1cc(Br)c(=O)n(Cc2ccc(OC)cc2)n[nH]1", "COc1ccc(Cn2nc(C(=O)OC(C)(C)C)cc(Br)c2=O)cc1", "CCOC(=O)c1cc(Br)c(=O)n(Cc2ccc(OC)cc2)n1", "COC(=O)c1cc(Br)c(=O)n(Cc2ccc(OC)cc2)s1", "COC(=O)c1cc(Br)c(=O)n(Cc2ccc(O)cc2)n1", "COC(=O)c1cc(Br)c(=O)nn1Cc1ccc(OC)cc1", "COC(=O)c1cc(Br)c(=O)n(Cc2ccc(OC)cc2)nn1", "COc1ccc(CO)cc1.O=c1cc(Br)cc(Br)n1", 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"C1CCNCC1.O=Cc1cnc2[nH]c3cnc(-c4cncnc4)cc3c2c1", "Brc1cnc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12.OB(O)c1cncnc1", "C1CCNCC1.O=Cc1cnc2[nH]c3cnc(-c4cncnc4)cc3c2cc1-c1cncnc1", "C1CCNCC1.O=Cc1cnc2[nH]c3cnc(-c4cncnc4)cc3c2c1-c1cnc(Cl)cn1", "C1CCNCC1.O=Cc1cnc2[nH]c3cnc(-c4cncnc4)cc3c2cc1-c1cnc(Cl)cn1", "C1CCNCC1.OB(O)c1cnc2[nH]c3cnc(-c4ccc(CN5CCCCC5)cc4)cc3c2cn1", "Brc1cncnc1.OB(O)c1cnc2[nH]c3cnc(-c4ccc(CN5CCCCC5)cc4)cc3c2c1", "C1CCNCC1.Clc1ncc2[nH]c3cnc(-c4cncnc4)cc3c2c1-c1cnc(CN2CCCCC2)cc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2021": {"prediction": ["CI.O=C1Cc2c(Cl)cccc2N1", "CO.O=C1Cc2c(Cl)cccc2N1", "COC(=O)C1Cc2c(Cl)cccc2N1", "CN1C(=O)Cc2c(Cl)cccc21", "COC(=O)C1=Cc2c(Cl)cccc2C1=O", "COC(=O)C1Cc2c(Cl)cccc21", "COC(=O)C1C(=O)c2c(Cl)cccc21", "COC(=O)C1C(=O)Nc2cccc(Cl)c2C1=O", "COC(=O)C1Nc2cccc(Cl)c2C1=O", "COC(=O)C1Cc2c(Cl)cccc2N1.O=C1CCC(=O)N1Br", "COC(=O)CCc1c(Cl)cccc1N", "CN1C(=O)Cc2c(Cl)cccc21.O=C1CCC(=O)N1Br", "COC(=O)Cc1c(Cl)cccc1N", "COC(=O)CBr.O=C1Cc2c(Cl)cccc2N1", "COC(=O)C1Cc2c(Cl)cccc2C1=O", "COC(=O)Cc1cccc(Cl)c1C", "COC(=O)C1C(=O)Nc2cccc(Cl)c21", "CN1C(=O)Cc2c(Cl)cccc21.OO", "COC(=O)Cc1cccc(Cl)c1CO", "COC(=O)C1C(=O)c2c(Cl)cccc21.CI"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2025": {"prediction": ["CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)N[C@@H]2C(=O)N[C@@H]2CNCCNC(=O)OCc3ccccc3)C2=O)cs1", "CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)N[C@@H]2C(=O)N[C@@H]2CN(CCNC(=O)OCc3ccccc3)CCN2C(=O)OCc2ccccc2)cs1", "CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)N[C@@H]2C(=O)N[C@@H]2CNCCNC(=O)OCc3ccccc3)C(=O)OC(C)(C)C)cs1", "CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)N[C@@H]2C(=O)N[C@@H]2CNCCNC(=O)OCc3ccccc3)CCN2C(=O)OCc2ccccc2)cs1", "CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)N[C@@H]2C(=O)N[C@@H]2C(=O)N[C@@H]2CNCCNC(=O)OCc2ccccc2)cs1", 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{"prediction": ["O=C(NC1CCC(c2nc(CCl)cs2)CC1)OCc1ccccc1.Oc1ccc(-n2cnnn2)cc1", "NC1CCC(c2nc(CCl)cs2)CC1.Oc1ccc(-n2cnnn2)cc1", "O=C(NC1CCC(c2nc(CCl)co2)CC1)OCc1ccccc1.Oc1ccc(-n2cnnn2)cc1", "O=C(NC1CCC(c2nc(CCl)cs2)CC1)OCc1ccccc1.Oc1ccc(-n2nnnn2)cc1", "O=C(NC1CCC(c2nc(CBr)cs2)CC1)OCc1ccccc1.Oc1ccc(-n2cnnn2)cc1", "O=C(NC1CCC(c2nc(CCl)cs2)CC1)OCc1ccccc1.Oc1ccc(--n2cnnn2)cc1", "O=C(NC1CCC(c2nc(CCl)cs2)CC1)OCc1ccccc1.[O-]c1ccc(-n2cnnn2)cc1", "O=C(NC1CCC(c2nc(CO)cs2)CC1)OCc1ccccc1.Oc1ccc(-n2cnnn2)cc1", "[NH3+]c1ccc(-n2cnnn2)cc1.O=C1CCC(c2nc(CCl)cs2)CC1", "O=C1NCCC(c2nc(CCl)cs2)CC1.Oc1ccc(-n2cnnn2)cc1", "O=C(NC1CCC(c2nc(CCl)cs2)CC1)OCc1ccccc1.Oc1ccc(-n2cnnc2)cc1", "O=C(NC1CC=C(c2nc(CCl)cs2)CC1)OCc1ccccc1.Oc1ccc(-n2cnnn2)cc1", "[N-]=[N+]=NC1CCC(c2nc(CCl)cs2)CC1.Oc1ccc(-n2cnnn2)cc1", "Clc1ccc(-n2cnnn2)cc1.O=C(NC1CCC(c2nc(CCl)cs2)CC1)OCc1ccccc1", "O=C(NC1CCC(c2nc(CCl)cs2)CC1.Oc1ccc(-n2cnnn2)cc1", "O=C(NC1CCC(c2nc(CCl)cs2)CC1)Oc1ccccc1.Oc1ccc(-n2cnnn2)cc1", 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"CC1(C)OB(c2cnccn2)OC1(C)C.Clc1cnccn1", "CCCC[Sn](CCCC)(CCCC)c1cnccn1.Cn1cc(I)cn1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2353": {"prediction": ["CNC1CCCCC1.O=C(O)c1cc(-c2ccccc2)nc2ccccc12", "CNc1ccccc1.O=C(O)c1cc(-c2ccccc2)nc2ccccc12", "CNC1CCCCC1.O=C(Cl)c1cc(-c2ccccc2)nc2ccccc12", "CN[C@H]1CCCCC1.O=C(O)c1cc(-c2ccccc2)nc2ccccc12", "NC1CCCCC1.O=C(O)c1cc(-c2ccccc2)nc2ccccc12", "CN[C@@H]1CCCCC1.O=C(O)c1cc(-c2ccccc2)nc2ccccc12", "CNC1CCCCC1.O=C(O)c1cc(-c2ccccc2)ncc2ccccc12", "CN1CCCCC1.O=C(O)c1cc(-c2ccccc2)nc2ccccc12", "CNC1CCCCC1", "CN(C(=O)c1cc(-c2ccccc2)nc2ccccc12)C1CCCCC1", "CNC1CCCC1.O=C(O)c1cc(-c2ccccc2)nc2ccccc12", "CN)C1CCCCC1.O=C(O)c1cc(-c2ccccc2)nc2ccccc12", "CNC1CCCCC1.O=C(O)c1cc(-c2ccc)nc2ccccc12", "CNC1CCCCC1.O=C(O)c1cc(-c2ccccc2-c2ccccc2)nc2ccccc12", "CNC1CCCCC1.O=C(O)c1cc(-c2ccccc2)nc2ccccc12.OB(O)c1ccccc1", "CNC1CCCCC1.O=C(O)c1cc(-c2ccccc2)Nc2ccccc12", "CNC1CCCCC1.O=C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12", "CNC1CCCCC1.O=C(O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccccc1", "CNC1CCCCC1.O=C(OC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1", "CN2CCCCC1.O=C(O)c1cc(-c2ccccc2)nc2ccccc12"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2357": {"prediction": ["COC(=O)c1cc(Oc2ccnc3ncc(=O)[nH]c23)n(-c2ccccc2)n1.Nc1cccc(O)c1", "COC(=O)c1cc(Oc2ccnc3ncc(=O)[nH]c23)n(-c2ccccc2)n1.Nc1cccc(N)c1", "COC(=O)c1cc(Oc2ccnc3ncc(=O)[nH]c23)n(-c2ccccc2)n1.Nc1cccc(I)c1", "CC(C)(C)c1cc(N=C=O)n(-c2ccccc2)n1.Nc1cccc(Oc2ccnc3ncc(=O)[nH]c23)c1", "CC(C)(C)c1cc(N)n(-c2ccccc2)n1.O=C=Nc1cccc(Oc2ccnc3ncc(=O)[nH]c23)c1", "CC(C)(C)c1cc(N)n(-c2ccccc2)n1.O=C(O)Nc1cccc(Oc2ccnc3ncc(=O)[nH]c23)c1", "CC(C)(C)c1cc(N)n(-c2ccccc2)n1.O=C(Nc1cccc(Oc2ccnc3ncc(=O)[nH]c23)c1)OCc1ccccc1", "COC(=O)c1cc(Oc2ccnc3ncc(=O)[nH]c23)n(-c2ccccc2)n1.Nc1cccc(Br)c1", "CC(C)(C)c1cc(N)n(-c2ccccc2)n1.O=C([O-])Nc1cccc(Oc2ccnc3ncc(=O)[nH]c23)c1", "CC(C)(C)c1cc(N)n(-c2ccccc2)n1.O=C(CCl)Nc1cccc(Oc2ccnc3ncc(=O)[nH]c23)c1", "COC(=O)c1cc(NC(=O)Nc2cccc(Oc3ccnc4ncc(=O)[nH]c34)c2)n(-c2ccccc2)n1", "COC(=O)Nc1cccc(Oc2ccnc3ncc(=O)[nH]c23)c1.Nc1cccc(Oc2ccnc3ncc(=O)[nH]c23)c1", "COC(=O)c1cc(NC(=O)c2cccc(Oc3ccnc4ncc(=O)[nH]c34)c2)n(-c2ccccc2)n1.C[Mg+]", "COC(=O)c1cc(Oc2ccnc3ncc(=O)[nH]c23)nn1-c1ccccc1.Nc1cccc(O)c1", "COC(=O)c1cc(Oc2ccnc3ncc(=O)[nH]c23)n(-c2ccccc2)n1.Nc1cccc([C@@H](O)C(=O)O)c1", "COC(=O)c1cc(Oc2ccnc3ncc(=O)[nH]c23)n(-c2ccccc2)n1.Nc1cccc(F)c1", "COC(=O)c1cc(Oc2ccnc3ncc(=O)[nH]c23)n(-c2ccccc2)n1.C[Mg+]", "COC(=O)c1cc(Oc2ccnc3ncc(=O)[nH]c23)n(-c2ccccc2)n1.Cn1nc(C(=O)O)c2c(N)cccc21", "CC(C)(C)c1cc(NC(=O)Nc2cccc(O)c2)n(-c2ccccc2)n1.O=c1cnc2nccc(Cl)c2c1", "COC(=O)c1cc(Oc2ccnc3ncc(=O)[nH]c23)n(-c2ccccc2)n1.Nc1cccc(S(=O)(=O)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]}, "2361": {"prediction": ["CB1OB(C)OB(C)O1.COC(=O)c1cnc(Cl)c(C(F)(F)F)n1", "COC(=O)c1cnc(Cl)c(C(F)(F)F)n1.C[Mg+]", "COC(=O)c1cnc(Cl)c(C(F)(F)F)n1.C[Sn](C)(C)C", "COC(=O)c1cnc(Cl)c(C(F)(F)F)n1.C[Cu]", 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"COCCN(c1ccccc1/C=C/c1ccncc1)S(=O)(=O)c1ccc(OC)cc1.O=C1CCC(=O)O1", "COCCN(c1ccccc1/C=C/c1ccncc1)S(=O)(=O)c1ccc(OC)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]}, "2841": {"prediction": ["COc1nc2cc(Br)cc(CBr)c2nc1OC.[N-]=[N+]=[N-]", "COc1nc2cc(Br)cc(CBr)c2nc1OC)OC.[N-]=[N+]=[N-]", "COc1nc2cc(Br)cc(CBr)c2nc1OC)c1ccccc1.[N-]=[N+]=[N-]", "COc1nc2cc(Br)cc(CBr)c2nc1OC.[N-]=[N+]=[O-]", "COc1nc2cc(BrBr)cc(CBr)c2nc1OC.[N-]=[N+]=[N-]", "C[O-].COc1nc2cc(Br)cc(CBr)c2nc1OC", "COc1nc2cc(Br)cc(CBr)c2nc1OC.[S-]=[N+]=[N-]", "COc1nc2cc(Br)cc(CBr)c2nc1OC.[N-][n+]1ccnc1", "COc1nc2cc(Br)cc(CBr)c2nc1OC.[n+][N-]=[N+]=[N-]", "C[N-]=[N+]=[N-].COc1nc2cc(Br)cc(CBr)c2nc1OC", "CCOC(OC)Nc1nc2cc(Br)cc(CBr)c2nc1OC.[N-]=[N+]=[N-]", "COc1nc2cc(Br)cc(CBr)c2nc1OC)c(OC)nc1OC.[N-]=[N+]=[N-]", "COc1nc2cc(Br)cc(CBr)c2nc1OC(C)=O.[N-]=[N+]=[N-]", "COc1nc2cc(Br)cc(CBr)c2nc1OC.=[N-]=[N+]=[N-]", "COc1nc2cc(Br)cc(CBr)c2nc1OC.5[N-]=[N+]=[N-]", "COc1nc2cc(Br)cc(CBr)c2nc1OC)c2ccccc2c1OC.[N-]=[N+]=[N-]", "COc1nc2cc(Br)cc(CBr)c2nc1OC.[SH]=[N+]=[N-]", "COc1nc2cc(Br)cc(CBr)c2nc1OC)c(OC)nc1C.[N-]=[N+]=[N-]", "COc1nc2cc(Br)cc(CBr)c2nc1OC.[PH]=[N+]=[N-]", "CCCCOc1nc2cc(Br)cc(CBr)c2nc1OC.[N-]=[N+]=[N-]"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2845": {"prediction": ["CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3c(I)cccc3[nH]2)CC1.COc1ccc(B(O)O)cn1", "CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3c(N)cccc3[nH]2)CC1.COc1ccc(B(O)O)cn1", "CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3c(I)cccc3[nH]2)CC1.COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1", "CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3c(-c4ccc(O)nc4)cccc3[nH]2)CC1.COc1ccc(B(O)O)cn1", "CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3c(N)cccc3[nH]2)CC1.COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1", "CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3c([nH]2)cccc3[nH]2)CC1.COc1ccc(B(O)O)cn1", "CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3c(C(=O)O)cccc3[nH]2)CC1.COc1ccc(B(O)O)cn1", "CC(C)(C)OC(=O)N1CCC(N)CC1.COc1ccc(-c2cccc3[nH]c(C(=O)O)cc23)cn1", 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0, 0, 0, 0, 0, 0, 0, 0]}, "2849": {"prediction": ["N#Cc1ccc(Cn2cncc2CCN)cc1F.O=Cc1ccccc1NC(=O)c1cccc(O)c1", "N#Cc1ccc(Cn2cncc2CCN)cc1F.O=C(Nc1ccccc1C=O)c1cccc(O)c1", "N#Cc1ccc(Cn2cncc2CCN)cc1F.O=Cc1cccc(O)c1)c1ccccc1C=O", "N#Cc1ccc(Cn2cncc2CCN)cc1F.O=Cc1cccc(O)c1)NCc1ccccc1NC(=O)c1cccc(O)c1", "N#Cc1ccc(Cn2cncc2CCN)cc1F.O=Cc1cccc(O)c1NC(=O)c1cccc(O)c1", "N#Cc1ccc(Cn2cncc2CCN)cc1F.O=Cc1cccc(O)c1)c1cccc(O)c1", "N#Cc1ccc(Cn2cncc2CCN)cc1F.O=Cc1cccc(O)c1", "N#Cc1ccc(Cn2cncc2CCN)cc1F.O=Cc1cccc(O)c1)c1ccccc1NC(=O)c1cccc(O)c1", "N#Cc1ccc(Cn2cncc2CCN)cc1F.O=Cc1cccc(O)c1.O=Cc1cccc(O)c1", "N#Cc1ccc(Cn2cncc2CCN)cc1F.O=Cc1cccc(O)c1NCc1ccccc1NC(=O)c1cccc(O)c1", "N#Cc1ccc(Cn2cncc2CCN)cc1F.O=C(Nc1ccccc1O)c1cccc(O)c1", "N#Cc1ccc(Cn2cncc2CCN)cc1F.O=Cc1cccc(O)c1)Nc1ccccc1C=O", "N#Cc1ccc(Cn2cncc2CCN)cc1F.O=Cc1cccc(O)c1)c1ccccc1CNCc1cccc(O)c1", "N#Cc1ccc(Cn2cncc2CCN)cc1F.O=Cc1cccc(O)c1-c1ccccc1C=O", "N#Cc1ccc(Cn2cncc2CCN)cc1F.O=Cc1cccc(O)c1.NCc1ccccc1NC(=O)c1cccc(O)c1", 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"COc1ccc(S(=O)(=O)Cl)c(OC)c1.Cc1c2ccc(F)cc2-c2ccc(F)cc21", "COc1ccc(S(=O)(=O)Cl)c(OC)c1.C[C@@H]1Nc2ccc(F)cc2-c2ccccc21", "COc1ccc(S(=O)(=O)Cl)c(OC)c1.Cc1c2ccccc2-c2ccc(F)cc2N1", "COc1ccc(S(=O)(=O)Cl)c(OC)c1.Cc1c2ccc(F)cc2nc1-c1ccc(F)cc1F", "COc1ccc(S(=O)(=O)Cl)c(OC)c1.Cc1c2ccc(F)cc2nc2ccc(F)cc12", "COc1ccc(S(=O)(=O)Cl)c(OC)c1.Cc1c2ccc(F)cc2nc-c2ccc(F)cc12", "COc1ccc(S(=O)(=O)Cl)c(OC)c1.Cc1cc2c(cc1F)Nc1ccc(F)cc1-2", "CC1Nc2cc(F)ccc2-c2ccc(F)cc21.COc1ccc(S(=O)(=O)Cl)c(OC)c1", "COc1ccc(S(=O)(=O)NC(C)c2ccc(F)cc2-c2ccc(F)cc2Cl)c(OC)c1", "COc1ccc(S(=O)(=O)Cl)c(OC)c1.Cc1c(F)ccc2c1-c1ccc(F)cc1N2"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2857": {"prediction": ["CN1CCN(C(=O)c2ccc(-c3cn4c(I)cnc4cn3)cc2)CC1.OB(O)c1ccc(C(F)(F)F)cc1", "CN1CCN(C(=O)c2ccc(-c3cn4c(Br)cnc4cn3)cc2)CC1.OB(O)c1ccc(C(F)(F)F)cc1", "CN1CCN(C(=O)c2ccc(-c3cn4c(Cl)cnc4cn3)cc2)CC1.OB(O)c1ccc(C(F)(F)F)cc1", "CN1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.FC(F)(F)c1ccc(-c2cnc3cnc(I)cn23)cc1", 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"CCCC[Sn](CCCC)(CCCC)c1cn2c(I)cnc2cn1.CN1CCN(C(=O)c2ccc(-c3cn4c(I)cnc4cn3)cc2)CC1", "CN1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.O=C(Oc1cn2c(I)cnc2cn1)c1ccc(C(F)(F)F)cc1", "CN1CCN(C((=O)c2ccc(-c3cn4c(I)cnc4cn3)cc2)CC1.OB(O)c1ccc(C(F)(F)F)cc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2861": {"prediction": ["CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)OC(C)(C)C)C3)c2c1Cl", "CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N)C3)c2c1Cl", "CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)OCc4ccccc4)C3)c2c1Cl", "CCc1[SiH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)OC(C)(C)C)C3)c2c1Cl", "CCc1[SiH2]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)OC(C)(C)C)C3)c2c1Cl", "CCc1[nH]c2nc(Sc3cnc4nccnc4c3)Nc(N3CC(NC(=O)OC(C)(C)C)C3)c2c1Cl", "CCc1[nH]c2nc(Sc3cnc6nccnc4c3)nc(N3CC(NC(=O)OC(C)(C)C)C3)c2c1Cl", "CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)OC(C)(C)C)C3)c2c1Cl)C1C", "CCc1[nH]c2nc(Sc3cnc5nccnc5c3)nc(N3CC(NC(=O)OC(C)(C)C)C3)c2c1Cl", 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0, 0]}, "2869": {"prediction": ["CC(=O)c1cc(Cl)c2cncn2c1N1CCN(C(C)=O)OC(C)(C)C)CC1.[NH4+]", "CC(=O)c1cc(Cl)c2cncn2c1N1CCN(C(C)=O)OCc2ccccc2)CC1.[NH4+]", "CC(=O)c1cc(Cl)c2cncn2c1N1CCN(C(C)=O)c2ccccc2)CC1.[NH4+]", "CC(=O)N1CCN(c2c(C(C)=O)cc(Cl)c3cncn23)CC1.[NH4+]", "CC(=O)c1cc(Cl)c2cncn2c1N1CCN(C(C)=O)CC1.[NH4+]", "CC(=O)c1cc(Cl)c2cncn2c1N1CCN(C(C)=O)N2CCN(C(C)=O)CC2)CC1", "CC(=O)c1cc(Cl)c2cncn2c1N1CCN(C(C)=O)C(F)(F)F)CC1.[NH4+]", "CC(=O)c1cc(Cl)c2cncn2c1F.CC(C)N1CCNCC1", "CC(=O)c1cc(Cl)c2cncn2c1N1CCN(C(C)=O)N2CCN(C(C)=O)CC2)CC1.[NH4+]", "CC(=O)c1cc(Cl)c2cncn2c1N1CCN(C(C)=O)Cc2ccccc2)CC1.[NH4+]", "CC(=O)c1cc(Cl)c2cncn2c1N1CCN(C(C)=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1", "CC(=O)c1cc(Cl)c2cncn2c1N1CCN(C(C)=O)N2CCCC2)CC1.[NH4+]", "CC(=O)c1cc(Cl)c2cncn2c1N1CCN(C(C)=O)Nc2ccccc2)CC1.[NH4+]", "CC(=O)c1cc(Cl)c2cncn2c1OS(=O)(=O)C(F)(F)F.CC(C)N1CCNCC1", "CC(=O)c1cc(Cl)c2cncn2c1Cl.CC(C)N1CCNCC1", "CC(=O)c1cc(Cl)c2cncn2c1N1CCN(C(C)=O)N2CCCCC2)CC1.[NH4+]", "CC(=O)c1cc(Cl)c2cncn2c1N1CCN(C(C)=O)N2CCOCC2)CC1.[NH4+]", "CC(=O)c1cc(Cl)c2cncn2c1F.CC(=O)N1CCNCC1", "CC(=O)c1cc(Cl)c2cncn2c1N1CCN(C(C)=O)OC(C)(C)C)CC1", "CC(=O)c1cc(Cl)c2cncn2c1N1CCN(C(C)=O)N2CCN(C(=O)OCc3ccccc3)CC2)CC1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2873": {"prediction": ["C1COCCN1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2cc(Cl)ncn2)cc1", "Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2cc(Cl)ncn2)cc1.C1COCCN1", "C1COCCN1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2cc((Cl)ncn2)cc1", "C1COCCN1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2cc(Cl)nc(n3)n2)cc1", "Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2cc(Cl)ncn2)cc1.NCCO", "C1COCCN1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cccccOc2cc(Cl)ncn2)cc1", "C1COCCN1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2cc(Cl)nc(Cl)n2)cc1", "C1COC1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2cc(Cl)ncn2)cc1", "C1COCCN1", "C1COCCN1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(NC(=O)NCc2ccccc2Oc2cc(Cl)ncn2)cc1", "CC1COCCN1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2cc(Cl)ncn2)cc1", "1COCCN1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2cc(Cl)ncn2)cc1", "C1CCNCC1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2cc(Cl)ncn2)cc1", "C1COCCN1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCc2ccccc2Oc2cc(Cl)ncn2)cc1", "C1COCCBr.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2cc(Cl)ncn2)cc1", "C1COCCN1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2cc(Cl)nc(n2)c2)cc1", "C1COCCN1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2cc(F)ncn2)cc1", "C1COCCN1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)OCc2ccccc2Oc2cc(Cl)ncn2)cc1", "C1CCNC1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2cc(Cl)ncn2)cc1", "Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2cc(Cl)ncn2)cc1.N3CCOCC3)n1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2877": {"prediction": ["Clc1nccc2c(Br)cccc12.Nc1cccc(-n2ccnc2)c1", "Fc1nccc2c(Br)cccc12.Nc1cccc(-n2ccnc2)c1", "Fc1cccc(-n2ccnc2)c1.Nc1cccc(-n2ccnc2)c1", "Nc1cccc(-n2ccnc2)c1.Oc1nccc2c(Br)cccc12", "Fc1nccc(-n2ccnc2)c1.Nc1cccc(-n2ccnc2)c1", "Nc1cccc(-n2ccnc2)c1.Nc1cccc(-n2ccnc2)c1", "Fc1nccc1-n1ccnc1.Nc1cccc(-n2ccnc2)c1", "Fc1ncccn1.Nc1cccc(-n2ccnc2)c1", "Fc1nccc2c(Br)nccc12.Nc1cccc(-n2ccnc2)c1", "Nc1cccc(-n2ccnc2)c1.O=C1c2cccc(Br)c2CC1", "Nc1cccc(-n2ccnc2)c1.O=[N+]([O-])c1cccc2c(Br)cccc12", "Fc1ncc[nH]1.Nc1cccc(-n2ccnc2)c1", "Fc1ncc2c(Br)cccc2c1Cl.Nc1cccc(-n2ccnc2)c1", "Nc1cccc(-n2ccnc2)c1.O=C1c2cccc(Br)c2CCC1", "Nc1cccc(-n2ccnc2)c1.O=Cc1cccc2c(Br)cccc12", "Nc1cccc(-n2ccnc2)c1.O=C1c2cccc(Br)c2C1", "Fc1ncc2c(Br)cccc2c1.Nc1cccc(-n2ccnc2)c1", "Fc1nccn1.Nc1cccc(-n2ccnc2)c1", "Nc1cccc(-n2ccnc2)c1.Oc1cccc(-n2ccnc2)c1", "Nc1cccc(-n2ccnc2)c1.O=[N+]([O-])c1cccc2c(Br)nccc12"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "2881": {"prediction": ["CC(C)(CCC(C#N)(c1ccccc1)c1ccccc1)N1CC[C@H](OCc2cccc(Br)c2)C1.OB(O)c1ccccc1O", "CC(C)(CCC(C#N)(c1ccccc1)c1ccccc1)N1CC[C@H](OCc2cccc(Br)c2)C1.OB(O)c1cccc(O)c1", "CC(C)(CCC(C#N)(c1ccccc1)c1ccccc1)N1CC[C@H](OCc2cccc(Br)c2)C1.Oc1ccccc1B(O)O", "CC(C)(CCC(C)(c1ccccc1)c1ccccc1)N1CC[C@H](OCc2cccc(Br)c2)C1.OB(O)c1ccccc1O", "CC(C)(CCC(C)(C#N)c1ccccc1)N1CC[C@H](OCc2cccc(Br)c2)C1.OB(O)c1ccccc1O", "CC(C)(CCC(C#N)(c1ccccc1)c1ccccc1)N1CC[C@H](OCc2cccc(Br)c2)C1.OB(O)c1cccc1O", "CC(C)CCC(C#N)(c1ccccc1)N1CC[C@H](OCc2cccc(Br)c2)C1.OB(O)c1cccc(O)c1", "CC(C)(CCC(C#N)(c1ccccc1)c1ccccc1)N1CC[C@H](OCc2cccc(Cl)c2)C1.OB(O)c1ccccc1O", "CC(C)(CCC(C#N)(c1ccccc1)c1ccccc1)N1CC[C@H](OCc2cccc(Br)c2)C1.OB(O)c1ccccc1F", "CC(C)CCC(C#N)(c1ccccc1)c1ccccc1.Oc1cccc(-c2cccc(CO[C@H]3CCNC3)c2)c1", "CC(C)=CCC(C#N)(c1ccccc1)c1ccccc1.Oc1cccc(-c2cccc(CO[C@H]3CCNC3)c2)c1", "CC(C)(CCC(C#N)(c1ccccc1)c1ccccc1)N1CC[C@H](OCc2cccc(Br)c2)C1.OB(O)c1ccccc1", "CC(C)CCC(C#N)(c1ccccc1)c1ccccc1.Oc1cccc(CO[C@H]2CCN(C(=O)C(F)(F)F)C2)c1", "CC(C)CCC(C#N)(c1ccccc1)c1ccccc1.Oc1cccc(CO[C@H]2CCN(Cc3cccc(Br)c3)C2)c1", "CC(C)CCC(C#N)(c1ccccc1)c1ccccc1.Oc1cccc(COc2cccc(-c3ccccc3)c2)c1", 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"CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12.Nc1nc(Br)c2ncc(C(F)(F)F)n2n1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "3021": {"prediction": ["COc1ccc(C2CCOCC2)cc1NC(=S)NC(=O)c1ccccc1", "COc1ccc(C2=CCOCC2)cc1NC(=S)NC(=O)c1ccccc1", "COc1ccc(C2CCOCC2)cc1N=C=S.N", "COc1ccc(C2CCOCC2)cc1NC(=S)NC(=O)c1ccccc1.[NH4+]", "COc1ccc(C2CCOCC2)cc1N.N#C[S-]", "COc1ccc(C2CCOCC2)cc1N=C(N)NC(=O)c1ccccc1", "COc1ccc(C2CCOCC2)cc1N)C(=S)NC(=O)c1ccccc1", "COc1ccc(C2CCOCC2)cc1NC(=S)NC(=O)c1ccccc1.N", "COc1ccc(C2CCOCC2)cc1NC(=S)NC(=O)c1ccccc1)c1ccccc1", "COc1ccc(C2CCOCC2)cc1N.NC(=S)Cl", "COc1ccc(C2CCOCC2)cc1N=C(N)C(=O)c1ccccc1", "COc1ccc(C2CCOCC2)cc1NC(=S)N(C(=O)c1ccccc1)C(=O)c1ccccc1", "COc1ccc(C2CCOCC2)cc1NC(=S)NC(=O)c1ccccc1F", "COc1ccc(C2CCOCC2)cc1N(C(=S)NC(=O)c1ccccc1)C(N)=S", "COc1ccc(C2CCOCC2)cc1N=C=S.[NH4+]", "COc1ccc(C2CCOCC2)cc1NC(=S)NC(=O)c1ccccc1Cl", "COc1ccc(C2CCOCC2)cc1N.N=C=S", "COc1ccc(C2CCOCC2)cc1N=C(NC(=O)c1ccccc1)NC(=O)c1ccccc1", 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"CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(CC(=O)OCC)CC4)nc3)cc(Br)c2s1", "CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC()(C(=O)OCC)CC4)nc3)cc(Br)c2s1", "CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)N(C)OCC)CC4)nc3)cc(Br)c2s1", "CCNC(=O)Nc1nc2cc(B3OC(C)(C)C(C)(C)O3)cc(Br)c2s1.CC1(C(=O)Nc2ncc(Br)cn2)CCN(c2ccc(O)cc2)CC1", "CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)OCC)CC4)nc3)cc(Br)c2s1.N", "CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)NC(=O)OCC)CC4)nc3)cc(Br)c2s1", "CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)N(C)OCc5ccccc5)CC4)nc3)cc(Br)c2s1", "CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)OCC)CC4)nc3)cc(Br)c2s1.CCN"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "634": {"prediction": ["COc1cc(NC(N)=S)ccc1-n1cnc(C)c1.O=C(CBr)c1ccc(Cl)cc1Cl", "COc1cc(N)ccc1-n1cnc(C)c1.S=C(CBr)c1ccc(Cl)cc1Cl", "COc1cc(N)ccc1-n1cnc(C)c1.O=C(CBr)c1ccc(Cl)cc1Cl", "COc1cc(N)ccc1-n1cnc(C)c1.Clc1ccc(-c2csc(Br)n2)c(Cl)c1", "COc1cc(N)ccc1-n1cnc(C)c1.NC(=S)Nc1nc(-c2ccc(Cl)cc2Cl)cs1", "COc1cc(NC(N)=S)ccc1-n1cnc(C)c1.S=C(CBr)c1ccc(Cl)cc1Cl", 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"CN1CCCC(CO)C1.Cc1cccc2c1C(=CNc1ccc(O)cc1)C(=O)N2", "CN1CCCC(CCl)C1.Cc1cccc2c1C(=CNc1ccc(O)cc1)C(=O)N2", "CN1CCCC(CO)C1.Cc1cccc2c1C(=CO)C(=O)N2c1ccc(O)cc1", "CN1CCCC(CO)C1.Cc1cccc2c1C(=CO)C(=O)N2c1ccc(O)cc1)C(=O)N2", "CN1CCCC(CO)C1.Cc1cccc2c1C(=CNc1ccc(OCC3CCCNC3)cc1)C(=O)N2", "CN1CCCC(CO)C1.Cc1cccc2c1CC(=CNc1ccc(O)cc1)C(=O)N2", "CN1CCCC(CO)C1.Cc1cccc2c1C(=C=O)C(=CNc1ccc(O)cc1)C(=O)N2", "CN1CCCC(CCl)C1.Cc1cccc2c1CC(=CNc1ccc(O)cc1)C(=O)N2", "CN1CCCC(CO)C1.Cc1cccc2c1C(=C=Nc1ccc(O)cc1)C(=O)N2", "CN1CCCC(CO)C1.Cc1cccc2c1C(=CBr)C(=O)N2c1ccc(O)cc1", "CN1CCCC(CO)C1.Cc1cccc2c1C(=CNc1ccc(OCC3CCCCl)cc1)C(=O)N2", "CN1CCCC(CO)C1.Cc1cccc2c1C(=C=O)C(=O)N2c1ccc(O)cc1", "CN1CCCC(CO)C1.Cc1cccc2c1CC(=CNc1ccc(OCC3CCCNC3)cc1)C(=O)N2", "CN1CCCC(COc2ccc(N)cc2)C1.Cc1cccc2c1C(=CO)C(=O)N2", "CN1CCCC(CO)C1.Cc1cccc2c1C(=CO)C(=O)N2", "CN1CCCC(CO)C1.Cc1cccc2c1C(=CO)C(=CO)N2c1ccc(O)cc1", "CN1CCCC(CO)C1.Cc1cccc2c1CC(=CO)C(=O)N2c1ccc(O)cc1", "CN1CCCC(CO)C1.Cc1cccc2c1C(=C=Nc1ccc(OCC3CCCNC3)cc1)C(=O)N2", "CN1CCCC(CO)C1.Cc1cccc2c1C(=CCl)C(=O)N2c1ccc(O)cc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "642": {"prediction": ["CC(C)(C)OC(=O)N1CC(O)C1.Fc1ccc(CBr)cc1", "CC(C)(C)OC(=O)N1CC(O)C1.OCc1ccc(F)cc1", "CC(C)(C)OC(=O)N1CC(O)C1.Fc1ccc(CCl)cc1", "CC(C)(C)OC(=O)N1CC(OCc2ccc(F)cc2)C1", "CC(C)(C)OC(=O)N1CC(O)C1.CS(=O)(=O)OCc1ccc(F)cc1", "CC(C)(C)OC(=O)N1CCC(O)C1.Fc1ccc(CBr)cc1", "BrCc1ccc(F)cc1.CC(C)(C)OC(=O)N1CC(O)C1", "CC(C)(C)OC(=O)N1CC(OCc2ccc(F)cc2)C1.CI", "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Fc1ccc(COC2CNC2)cc1", "Fc1ccc(CBr)cc1.CC(C)(C)OC(=O)N1CC(O)C1", "CC(C)(C)OC(=O)N1CC(I)C1.OCc1ccc(F)cc1", "CC(C)(C)OC(=O)N1CC(OS(C)(=O)=O)C1.Fc1ccc(CBr)cc1", "CC(C)(C)OC(=O)N1CC(O)C1.Fc1ccc(F)cc1", "CC(C)(C)OC(=O)N1CC(OCc2ccc(F)cc2)C1.CS(=O)(=O)OCc1ccccc1", "CC(C)(C)OC(=O)N1CC(=O)C1.Fc1ccc(CBr)cc1", "CC(C)(C)OC(=O)N1CC(O)C1.Fc1ccc(Br)cc1", "CC(C)(C)OC(=O)N1CC(OS(C)(=O)=O)C1.OCc1ccc(F)cc1", "CC(C)(C)OC(=O)C1CC(O)C1.Fc1ccc(CBr)cc1", "CC(C)(C)OC(=O)N1CC(OCc2ccc(F)cc2)C1.CS(=O)(=O)OCc1ccc(F)cc1", "CC(C)(C)OC(=O)N1CC(O)C1.Fc1ccc(CO)cc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "646": {"prediction": ["Cc1cc(N2CCC(OCCOCCOCCOS(C)(=O)=O)CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=[N-]", "Cc1cc(N2CCC(OCCOCCOCCOCCOS(C)(=O)=O)CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=[N-]", "Cc1cc(N2CCC(OCCOCCOCCN=[N+]=[N-])CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=NCCOCCOCCCl", "Cc1cc(N2CCC(OCCOCCOCCN=[N+]=[N-])CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=[N-]", "Cc1cc(N2CCC(OCCOCCOCCN=[N+]=[N-])CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=NCCOCCCl", "Cc1cc(N2CCC(OCCOCCO)CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=NCCOCCOCCN=[N+]=[N-]", "Cc1cc(N2CCC(OCCOCCOCCOCCOCc3ccccc3)CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=[N-]", "Cc1cc(N2CCC(OCCOCCOCCO)CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=NCCOCCOCCN=[N+]=[N-]", "Cc1cc(N2CCC(OCCOCCO)CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=NCCOCCOCCCl", "Cc1cc(N2CCC(OCCOCCOCCOCCN=[N+]=[N-])CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=[N-]", "Cc1cc(N2CCC(OCCOCCOCCOS(C)(=O)=O)CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=NCCOCCOCCOS(C)(=O)=O)c1ccncc1", "Cc1cc(N2CCC(OCCOCCOCCOCCCl)CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=[N-]", "Cc1cc(N2CCC(OCCOCCOCCBr)CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=[N-]", "Cc1cc(N2CCC(OCCOCCOCCBr)CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=NCCOCCOCCN", "Cc1cc(N2CCC(OCCOCCOCCOCc3ccccc3)CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=[N-]", "Cc1cc(N2CCC(OCCOCCOCCCl)CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=NCCOCCOCCN", "Cc1cc(N2CCC(OCCOCCOCCOS(C)(=O)=O)CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=NCCOCCOCCN=[N+]=[N-]", "Cc1cc(N2CCC(OCCOCCO)CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=NCCOCCOCCOS(C)(=O)=O", "Cc1cc(N2CCC(OCCOCCO)CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=NCCOCCOCCBr", "Cc1cc(N2CCC(OCCOCCOCCO)CC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1.[N-]=[N+]=[N-]"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "650": {"prediction": ["Cc1cc(C)c2c(N)n[nH]c2n1.O=C1Cc2ccccc2N1", "Cc1cc(C)c2c(N)n[nH]c2n1.O=C1Nc2ccccc2C1=CO", "Cc1cc(C)c2c(N)n[nH]c2n1.O=C1Cc2ccccc2N1.O", "Cc1cc(C)c2c(N)n[nH]c2n1.O=C1Nc2ccccc21", "Cc1cc(C)c2c(N)n[nH]c2n1.O=C1Cc2ccccc2N1C=O", "Cc1cc(C)c2c(N)n[nH]c2n1.O=C1Cc2ccccc2N1.OO", "Cc1cc(C)c2c(N)n[nH]c2n1.O=C1Nc2ccccc2C1=O", "Cc1cc(C)c2c(N)n[nH]c2n1.O=C1Cc2ccccc2N1C=CO", "Cc1cc(C)c2c(N)n[nH]c2n1.O=C1Cc2ccccc2N1.O=CO", "Cc1cc(C)c2c(N)n[nH]c2n1.O=C1Nc2ccccc2C1=NO", "COc1cc(C)c2c(N)n[nH]c2n1.O=C1Cc2ccccc2N1", "COC(=O)C1=Cc2ccccc2N1.Cc1cc(C)c2c(N)n[nH]c2n1", "Cc1cc(C)c2c(N)n[nH]c2n1.O=C1Cc2ccccc2N1/C=CO", "Cc1cc(C)c2c(N)n[nH]c2n1.O=C1Cc2ccccc2N1)\\CO", "Cc1cc(C)c2c(N)n[nH]c2n1.O=C2Cc3ccccc3N12", "Cc1cc(C)c2c(N)n[nH]c2n1.O=C1Cc2ccccc2C1=CO", "Cc1cc(C)c2c(N)n[nH]c2n1.O=C1c2ccccc2N1C=O", "Cc1cc(C)c2c(Cl)n[nH]c2n1.O=C1Cc2ccccc2N1", 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"C#CCO.COc1cc2c(O)c(C(=O)NCc3ccc(Cl)cc3)cnc2c(O)c1I", "C#CCO.COc1cc(I)cc2c(O)c(C(=O)NCc3ccc(Cl)cc3Cl)cnc12", "C#CCO", "C#CCO.COc1cc(I)cc2c(O)c(C(=O)NCc3ccc(Cl)cc3)cnc12.OB(O)c1ccc(Cl)cc1", "C#CCO.C=O.COc1cc(I)cc2c(O)c(C(=O)NCc3ccc(Cl)cc3)cnc12", "C#CCO.COc1cc(I)cc2c(O)c(C(=O)NCc3ccc(Cl)c(Cl)c3)cnc12", "CCOC(=O)c1cnc2c(O)c(C#CCO)cc2c1O.NCc1ccc(Cl)cc1", "C#CCOCc1ccccc1.COc1cc(I)cc2c(O)c(C(=O)NCc3ccc(Cl)cc3)cnc12", "C#CCO.COc1cc(I)cc2c(O)c(C(=O)NCc3ccc(Cl)cc3)cnc12.OB(O)O", "C=CCO.COc1cc(I)cc2c(O)c(C(=O)NCc3ccc(Cl)cc3)cnc12", "C#CCO.COc1cc(I)cc2c(O)c(C(=O)NCc3ccc(Cl)cC3)cnc12"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "998": {"prediction": ["CCCCBr.COC(=O)C1(Cl)CC2C=CC1CN2", "CCCCBr.COC(=O)C1(Cl)CC2C=CC1C(O)C2", "CCCCBr.COC(=O)C1(Cl)CC2C=CC1CNC2", "CCCCBr.COC(=O)C1(Cl)CC2C=CC1C(N)C2", "CCCCBr.COC(=O)C1(Cl)CC2C=CC1C2", "CCCCBr.COC(=O)C1(Cl)C=CC2C=CC1CN2", "CCCCBr.COC(=O)C1(Cl)C=CC2C=CC1CNC2", "CCCCBr.COC(=O)C1(Cl)C=CC2CNCC1C2", "CCCCBr.COC(=O)C1(Cl)CC2C=CC1CNCC2", "CCCCBr.COC(=O)C1(Cl)CN2CC3C=CC1C(Cl)(C(=O)OC)C2", "CCCCBr.COC(=O)C1(Cl)C=CC2CC=CC1C2", "CCCCBr.COC(=O)C1(Cl)C=CC2CCNCC21", "CCCCBr.COC(=O)C1(Cl)CC2C=CC1C(Cl)C2", "CCCCBr.COC(=O)C1(Cl)C=CC2CC=CC1C(Cl)(C(=O)OC)C2", "CCCCBr.COC(=O)C1(Cl)CC2C=CC1C(=O)NC2", "CCCCBr.COC(=O)C1(Cl)C=CC2CC=CC1C(O)C2", "CCCCBr.COC(=O)C1(Cl)CC2C=CC1CC(O)C(Cl)=C2", "CCCCBr.COC(=O)C1(Cl)CN2CCC1CC2", "CCCCBr.COC(=O)C1(Cl)CNCC2C=CC1C(Cl)(C(=O)OC)C2", "CCCCBr.COC(=O)C1(Cl)CC2C=CC1C2N"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1002": {"prediction": ["CC(=O)OC(C)=O.Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(CN)cn1", "CC(=O)NCc1cnc(Cn2c(C)cc(O)c(Br)c2=O)cn1.Fc1ccc(CBr)c(F)c1", "CC(=O)NCc1cnc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)cn1", "CC(=O)NCc1cnc(CBr)cn1.Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)[nH]1", "CC(=O)NCc1cnc(CO)cn1.Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)[nH]1", "CC(=O)NCc1cnc(Cn2c(C)cc(O)c(Br)c2=O)cn1.OCc1ccc(F)cc1F", "CC(=O)O.Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(CN)cn1", "CC(=O)OCC(=O)NCc1cnc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)cn1", "CC(=O)NCc1cnc(Cn2c(C)cc(O)c(Br)c2=O)cn1.Cc1ccc(F)cc1F", "CC(=O)NCc1cnc(Cn2c(C)cc(O)c(Br)c2=O)cn1.Cc1ccc(F)cc1CBr", "CC(=O)OCc1cnc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)cn1.C[Mg+]", "CC(=O)NCc1cnc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)cn1.C[Mg+]", "CC(=O)NCc1cnc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c(Br)c2=O)cn1", "CC(=O)OC(C)=O.Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)[nH]1", "CC(=O)OC(C)=O.Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n(Cc2cnc(CN)cn2)c1Br", "CC(=O)NCc1cnc(CCl)cn1.Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)[nH]1", "CC(=O)NCc1cnc(Cn2c(C)cc(O)c(Br)c2=O)cn1.Cc1ccc(F)cc1CCl", "CC(=O)Cl.Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(CN)cn1", "CC(=O)NCc1cnc(Cn2c(C)cc(O)c(Br)c2=O)cn1.Fc1ccc(CCl)c(F)c1", "CC(=O)OCc1cnc(CBr)cn1.Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)[nH]1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1006": {"prediction": ["BrCCCBr.COc1cc2c(cc1O)CCC2=O", 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"BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(C(=O)C(C)(C)C)c(C#N)n1Cc1ccc(O)cc1", "BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(C(=O)C(C)(C)C)c(C#N)n1Cc1ccc(B2OC(c3ccccc3)(c2ccccc2)c2ccccc2)ccccc1", "BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(C(=O)C(C)(C)C)c(C#N)n1Cc1ccc(B2OC(c3ccccc3)(c2ccccc2)c2ccccccc2)ccc1", "BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(C(=O)C(C)(C)C)c(C#N)n1Cc1ccc(B2OC(c3ccccc3)(c3ccccc3)c2ccccc2)ccccc1", "BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(C(=O)C(C)(C)C)c(C#N)n1Cc1ccc(B2OC(c3ccccc3)(c3ccccccc3)c2ccccc2)ccc1", "BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(C(=O)C(C)(C)C)c(C#N)n1Cc1ccc(-c2ccccc2O)cc1", "BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCc1nc(C(=O)C(C)(C)C)c(C#N)[nH]1", "BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(C(=O)C(C)(C)C)c(C#N)n1Cc1ccc(-c2ccccc2Cl)cc1", "BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(C(=O)C(C)(C)C)c(C#N)n1Cc1ccc(B2OC(c3ccccc3)(c3ccccc3)c2ccccccc2)ccc1", "BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.COCCCc1nc(C(=O)C(C)(C)C)c(C#N)[nH]1", "BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(C(=O)C(C)(C)C)c(C#N)n1Cc1ccc(Br)cc1", "BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(C(=O)C(C)(C)C)c(C#N)n1Cc1ccc(c2ccccc2)cc1", "BrCc1ccc(-c2ccccc-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(C(=O)C(C)(C)C)c(C#N)[nH]1", "BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(C(=O)C(C)(C)C)c(C#N)n1Cc1ccc(B2OC(c3ccccc3)(c2ccccc2)c2ccccc2)cc1", "BrCc1ccc(-c2cccc-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(C(=O)C(C)(C)C)c(C#N)[nH]1", "BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(C(=O)C(C)(C)C)c(C#N)n1Cc1ccc(B2OC(C)(c3ccccc3)c2ccccc2)c1", "BrCc1ccc(-c2ccccc2-c2nnn[nH]2)cc1.CCCCc1nc(C(=O)C(C)(C)C)c(C#N)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2cccccc2)ccc1", "BrCc1ccc(-c2ccccc2-c2nnnn2C(cccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(C(=O)C(C)(C)C)c(C#N)[nH]1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1014": {"prediction": ["COC(=O)c1ccc(N2CCCS2(=O)=O)cc1N1CCCS1(=O)=O.Cc1cc(C(F)(F)F)cnc1N1CCNCC1", "CCOC(=O)c1ccc(N2CCCS2(=O)=O)cc1N1CCCS1(=O)=O.Cc1cc(C(F)(F)F)cnc1N1CCNCC1", "COc1ccc(CN2CCCS2(=O)=O)cc1.Cc1cc(C(F)(F)F)cnc1N1CCN(C(=O)c2ccc(Br)cc2N2CCCS2(=O)=O)CC1", "COC(OC)c1ccc(N2CCCS2(=O)=O)cc1N1CCCS1(=O)=O.Cc1cc(C(F)(F)F)cnc1N1CCNCC1", "Cc1cc(C(F)(F)F)cnc1N1CCN(C(=O)c2ccc(Br)cc2N2CCCS2(=O)=O)CC1.O=S1(=O)CCCN1", "COc1ccc(C(=O)c2ccc(N3CCCS3(=O)=O)cc2N2CCCS2(=O)=O)cc1.Cc1cc(C(F)(F)F)cnc1N1CCNCC1", "COc1ccc(CN2CCCS2(=O)=O)c(N2CCCS2(=O)=O)c1.Cc1cc(C(F)(F)F)cnc1N1CCNCC1", "COc1ccc(CN2CCCS2(=O)=O)cc1.O=C(O)c1ccc(N2CCCS2(=O)=O)cc1N1CCCS1(=O)=O", 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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "1874": {"prediction": ["COC(=O)c1cc2c(o1)CN(C(=O)CCCCCc1ccccc1)CC2", "CCOC(=O)c1cc2c(o1)CN(C(=O)CCCCCc1ccccc1)CC2", "COC(=O)c1cc2c(o1)CNCC2.O=C(CCCCCc1ccccc1)N1CCc2ccoc2C1", "COC(=O)c1cc2c(o1)CNCC2.O=C(O)CCCCCc1ccccc1", "COC(=O)C1Cc2ccoc2CN1C(=O)CCCCCc1ccccc1", "COC(=O)c1cc2c(o1)CN(C(=O)CCCCc1ccccc1)CC2", "COC(=O)c1cc2c(o1)CNCC2.O=C(CCCCCc1ccccc1)N1CCC1", "CCOC(=O)c1cc2c(o1)CN(C(=O)CCCCCCc1ccccc1)CC2", "COC(=O)c1cc2c(o1)CNCC2.O=C(CCCCCc1ccccc1)N1CC2", "COC(=O)c1cc2c(o1)CNCC2.O=C(CCCCCc1ccccc1)N1CCc2ccccc2C1", "CC(C)(C)OC(=O)c1cc2c(o1)CN(C(=O)CCCCCc1ccccc1)CC2", "COC(=O)c1cc2c(o1)CN(C(CCCCc1ccccc1)CC2)CC", "O=C(O)c1cc2c(o1)CNCC2.O=C(O)CCCCCc1ccccc1", "COC(=O)c1cc2c(o1)CN(C(=O)CCCCCCc1ccccc1)CC2", "COC(=O)c1cc2c(o1)CNCC2.O=C(CCCCCc1ccccc1)NCC2", "C=O.O=C(O)c1cc2c(o1)CN(C(=O)CCCCCc1ccccc1)CC2", "O=C(O)c1cc2c(o1)CNCC2.O=C(CCCCCc1ccccc1)N1CCc2ccoc2C1", "COC(=O)c1cc2c(o1)CNCC2.O=C(CCCCCc1ccccc1)N1CCc2ccccc21", 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"CC(=O)Nc1ccc(B(O)O)cc1.O=C(Nc1ccc(-c2ccc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)c1cc(C(F)(F)F)ccc1Cl", "CC(=O)Nc1ccc(B(O)O)cc1.O=C(Nc1ccc(-c2ccc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)c1cc(C(F)(F)F)n(-c2ccccc2Cl)n1", "CC(=O)Nc1ccc(B(O)O)cc1.O=C(Nc1ccc(-c2ccc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)c1cc(C(F)(F)F)ccc1", "CC(=O)Nc1ccc(B(O)O)cc1.O=C(Nc1ccc(-c2ccc(C(=O)C(F)(F)F)nn2-c2ccccc2Cl)cc1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl", "CC(=O)Nc1ccc(B(O)O)cc1.O=C(Nc1ccc(-c2ccc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)c1cc(C(F)(F)F)cc1", "CC(=O)Nc1ccc(-c2ccc([NH3+])cc2)cc1.O=C(O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl", "CC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.O=C(Nc1ccc(Br)cc1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl", "CC(=O)Nc1ccc(B(O)O)cc1.O=C(Nc1ccc(-c2ccc(C(=O)C(F)(F)F)nc2)cc1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "4698": {"prediction": ["CC(C)(C)OC(=O)N1CCN(c2cccc(C(F)(F)F)c2Cl)CC1", "C1CNCCN1.Fc1cccc(C(F)(F)F)c1Cl", "FC(F)(F)OC(=O)N1CCN(c2cccc(C(F)(F)F)c2Cl)CC1", 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"C=CC(=O)NCC(=O)O.OC1(c2cc3nc(-c4cccc5[nH]ncc34)nc(N4CCOCC4)c3s2)CCNCC1", "C=CC(=O)O.OCC(=O)NCC(=O)N1CCC(O)(c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1", "C=CC(=O)NCC(=O)O.OC1(c2cc3nc(-c4cccc5[nH]ncc34)nc(N3CCOCC3)c2s2)CCNCC1", "C=CC(=O)NCC(=O)O.OC1(c2cc3nc(-c4cccc5[nH]ncc44)nc(N4CCOCC4)c3s2)CCNCC1", "C=CC(=O)NCC(=O)N1CCC(O)(c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1", "C=CC(=O)N1CCC(O)(c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CC(C)(C)OC(=O)NCC(=O)O", "C=CC(=O)NCC(=O)O.OC1(c2cc3nc(-c4cccc5[nH]ncc25)nc(N4CCOCC4)c2sccc23)CCNCC1", "C=CC(=O)NCC(=O)O.OC1(c2cc3nc(-c4cccc5[nH]ncc25)nc(N4CCOCC4)c2sccc21", "C=CC(=O)NCC(=O)O.OC1(c2cc3nc(-c4cccc5[nH]ncc25)nc(N4CCOCC4)c2sc(C3(O)CCNCC3)cc21", "C=CC(=O)Cl.NCC(=O)N1CCC(O)(c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1", "C=CC(=O)O.NCC(=O)N1CCC(O)(c2cc3nc(-c4cccc5[nH]ncc34)nc(N4CCOCC4)c3s2)CC1", "C=CC(=O)NCC(=O)O.OCC1(c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CCNCC1", "C=CC(=O)NCC(=O)O.OC1(c2cc3nc(-c4cccc5[nH]ncc25)nc(N4CCOCC4)c2sc2ccccc21", "C=CC(=O)Cl.OC1(c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CCNCC1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "75": {"prediction": ["Brc1ccc(Br)nc1.CN(C)C=O", "OCc1ccc(Br)nc1", "CN(C)C=O.Brc1ccc(Br)nc1", "Brc1ccc(I)nc1.CN(C)C=O", "CN(C)C=O.Fc1ccc(Br)nc1", "CN(C)C=O.c1ccc(Br)nc1", "Brc1ccccn1.CN(C)C=O", "O)c1ccc(Br)nc1", "O=C(Cl)c1ccc(Br)nc1", "O=Cc1ccc(Br)nc1", "Oc1ccc(Br)nc1", "Brc1ccc(Br)nc1.CON(C)C=O", "CN(C)C=O.(Br)c1ccc(Br)nc1", "Brc1cccnc1.CN(C)C=O", "Brc1ccc(I)nc1.O=C1CCC(=O)N1Br", "Brc1ccc(Br)nc1.O=C1CCC(=O)N1Br", "Brc1cncc(Br)c1.CN(C)C=O", "COC(OC)c1ccc(Br)nc1", "Brc1ccc(I)nc1.CON(C)C=O", "CN(C)C=O.c1ccc(Br)cn1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "79": {"prediction": ["CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(CC2)CC(C)(C)OC3=O)CC1", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(CC(C)(C)OC3=O)CC2)CC1", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(C)CC(C)(C)OC3=O)CC2)CC1", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(CC2)CC(C)(C)OC3=O)CC1.OB(O)c1ccccc1", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(CC2)CC(C)(C)OC3=O)CC1.O=C1CC(C)(C)OC1=O", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(CC2)CC(C)(C)OC3=O)CC1.OB(O)c1ccc(Cl)cc1", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)O.CC1(C)CC2(CCNCC2)OC1=O", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(CC2)CC(C)(C)OC3=O)CC1.O=C(Cl)OCc1cccccc1", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(CC2)CC(C)(C)O3=O)CC1", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1.OB(O)c1ccccc1", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)O.CC1(C)CC2(CCCN(C3CCNCC3)C2)OC1=O", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(CC2)CC(C)(C)O3)CC1.O=C(Cl)OCc1ccccc1", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(CC2)CC(C)(C)OC3=O)CC1.O=C1CC(C)(C)OC1", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCC3(CC2)CC(C)(C)OC3=O)CC1", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCC3(CC(C)(C)OC3=O)CC2)CC1", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(CC2)CC(C)(C)OC3=O)CC1.CC1(C)OC(=O)Nc2ccccc21", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(CC2)CC(C)(C)OC3=O)CC1.CC1(C)OC(=O)NC1=O", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(CC(C)(C)OC3=O)CC2)CC1.O=C1CC(C)(C)OC1=O", "CC(C)(C)OC(=O)Nc1sc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1.O=C(Cl)OCc1ccccc1"], "score": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]}, "83": {"prediction": ["CN(C)C=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "CN(C)C=O.O=C(CC(=O)c1ccccc1Cl)c1ccc(Cl)cc1", "CN(C)C=O.O=C(C(=O)c1ccccc1Cl)c1ccc(Cl)cc1", "CN(C)C=O.O=C(CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "CN(C)C=O.O=C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "CN(C)C=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(OO)c1cccc(Cl)c1", "CN(C)C=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl", "CN(C)C=C(O)c1ccc(Cl)cc1.O=C(c1ccccc1Cl)c1ccc(Cl)cc1", "CN(C)C=C(Cl)c1ccc(Cl)cc1.O=C(c1ccccc1Cl)c1ccc(Cl)cc1", "CN(C)C=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(Cl)c1ccccc1Cl", "CN(C)C=C(Cl)c1ccc(Cl)cc1.O=C(Cl)c1ccccc1Cl", "CN(C)C=O.O=C(Cc1ccccc1Cl)c1ccc(Cl)cc1", "CN(C)C=O.O=C(C=Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "CNC.O=C(C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccccc1Cl", "CN(C)C=C(O)c1ccc(Cl)cc1.O=C(Cl)c1ccccc1Cl", "CN(C)C=C(C(=O)c1ccccc1Cl)c1ccc(Cl)cc1", 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\ No newline at end of file