From 1f789133d961c29d3babfaf69cdde3d675288537 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Sat, 24 Aug 2019 14:44:52 +0200 Subject: initial refactored version for mutagenicity paper --- .../Mutagenicity-Salmonella_typhimurium.csv | 8310 ++++++++++++++++++++ 1 file changed, 8310 insertions(+) create mode 100644 models/mutagenicity/Mutagenicity-Salmonella_typhimurium.csv (limited to 'models/mutagenicity/Mutagenicity-Salmonella_typhimurium.csv') diff --git a/models/mutagenicity/Mutagenicity-Salmonella_typhimurium.csv b/models/mutagenicity/Mutagenicity-Salmonella_typhimurium.csv new file mode 100644 index 0000000..331de54 --- /dev/null +++ b/models/mutagenicity/Mutagenicity-Salmonella_typhimurium.csv @@ -0,0 +1,8310 @@ +Canonical SMILES,Mutagenicity +O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1c1c2[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O)ccc1c3C(=O)c2ccccc2C1=O,non-mutagenic +NNC(=O)CNC(=O)/C=N#N,mutagenic +N1C(=O)/C(=N#N)/C=NC1=O,mutagenic +NC(=O)CNC(=O)/C=N#N,mutagenic 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+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,non-mutagenic +CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagenic +NC(=S)N,non-mutagenic +Clc1ccc(c(c1)N)N,mutagenic +COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3,mutagenic +OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO,non-mutagenic +O=Nc1ccc(cc1)c1ccccc1,mutagenic +C=CCN(CC=C)CC=C,non-mutagenic +ClC(=O)C(Cl)Cl,mutagenic +COc1cc(OC)c2c(c1)oc1c(c2=O)cc(cc1)OC,mutagenic +CC(=O)c1ccccn1,non-mutagenic +O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)[N+](=O)[O-],mutagenic +Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)N)N=Nc1ccc(cc1)S(=O)(=O)N,mutagenic +CC(C(=O)OC)CN=N#N,mutagenic +c1ccc2c(c1)ccc1c2cc([C@H]2OC2)c2c1cccc2,mutagenic +O=NN1CCCCC1,mutagenic +CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,non-mutagenic +ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl,mutagenic +N#N=NCC1OC(O)C(C(C1O)O)O,mutagenic +FC(OC(C(F)(F)F)Cl)F,non-mutagenic +Nc1ccc(cc1)S(=O)(=O)O,non-mutagenic +Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic +CCCCCCCCCc1ccc(cc1)O,non-mutagenic +O=NN1CCc2c(C1)cc(c(c2)OC)OC,mutagenic +C/C=C/C(=O)OC1CC2C3(C1(C)C1(C)CC(=O)C(=CC1O2)C)CO3,non-mutagenic +CC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],mutagenic +OC1CC2(C)C(C(C1O)(C)C(=O)O)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C,non-mutagenic +COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O,mutagenic +CC/C(=C(\c1ccc(cc1)OC(=O)CC)/CC)/c1ccc(cc1)OC(=O)CC,non-mutagenic +NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],mutagenic +OC1CCN(CC1)c1c(F)cc2c3c1CCC(n3cc(c2=O)C(=O)O)C,non-mutagenic +C/C(=C/CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/CC/C=C(\CCC=C(C)C)/C,non-mutagenic +CN(c1c(C)n(n(c1=O)c1ccccc1)C)C,mutagenic +C/C(=N/O)/CC,mutagenic +Nc1nc2c(s1)cccc2,non-mutagenic +CCCCOO,mutagenic +COc1cc(ccc1O)c1nc(c([nH]1)c1ccccc1)c1ccccc1,mutagenic +Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,non-mutagenic +c1ccc2c(-c3ccccc3C3C2O3)c1,mutagenic +OC[C@@H]1O[C@@H]1[C@@]12O[C@H]2[C@@]2(C(=CC1=O)CC[C@H]([C@H]2C)O)C,mutagenic +BrCCOC(=O)C(=O)OCCBr,mutagenic +Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,mutagenic 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+OC1C2OC2c2c(C1O)cc1c(c2)c2ccccc2c2c1cccc2,mutagenic +CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]1O)CO)C)C,non-mutagenic +S=c1scc(s1)c1ccccc1,non-mutagenic +c1ccccc1,non-mutagenic +CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,non-mutagenic +Clc1cc(O)c(c(c1)Cl)Cl,non-mutagenic +O=NN(N(C(=O)/C(=N\O)/C(=O)C)c1ccccc1)C,mutagenic +CSc1ccc(cc1C)OP(=S)(OC)OC,non-mutagenic +C=CCOC(=O)c1ccccc1N,non-mutagenic +COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O,non-mutagenic +C=C[C@H]1CCC=CC1,non-mutagenic +C1CCC2C(C1)c1ccccc1C=C2,mutagenic +Cc1cc2nc3-c(n(c2cc1C)C)nc(=O)[nH]c3=O,mutagenic +NC(=O)CN1C[C@@H](CC1=O)O,non-mutagenic +OC(=O)CCCC(=O)O,non-mutagenic +C=CCc1ccc(c(c1)OC)O,non-mutagenic +Clc1cc2c(c3c1cccc3)ccc1c2cccc1,mutagenic +CC(C=O)CC,non-mutagenic +CCOP(=S)(SCSC(C)(C)C)OCC,non-mutagenic +Cc1ccc(cc1C)S(=O)(=O)O,non-mutagenic +CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1,mutagenic 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+Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,mutagenic +Oc1cccc2c1C(=O)c1c(C2=O)cccc1O,mutagenic +OCCCCCCCCCCCCCCCCCC(=O)O,non-mutagenic +OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2,mutagenic +CN(c1ccc(cc1)c1ccc(cc1)N(C)C)C,non-mutagenic +O/N=C(/c1ccc2c(c1)nc([nH]2)NC(=O)OC)\c1ccc(cc1)F,mutagenic +COc1c(O)c2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,mutagenic +Fc1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,mutagenic +N#CC(N=NC(C#N)(C)C)(C)C,non-mutagenic +C=CC(=O)NCCC[N+](C)(C)C,non-mutagenic +OC(=O)C[N+](C)(C)C,non-mutagenic +OCCNCCO,non-mutagenic +Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O,non-mutagenic +Nc1cc([N+](=O)[O-])c(cc1Cl)N,mutagenic +COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC,mutagenic +O=C1OCCN1/N=C/c1ccc(o1)[N+](=O)[O-],mutagenic +Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)[N+](=O)[O-])Cl,non-mutagenic +CCCCOCC=O,non-mutagenic +CCCC[C@H](COC(=O)/C=C/c1ccc(cc1)OC)CC,non-mutagenic +CS(=O)CCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,non-mutagenic +CCCCOC(=O)c1ccc(cc1)O,non-mutagenic 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+O=S(=O)(N1C2C1c1ccccc1-c1c2cccc1)Cc1ccccc1,mutagenic +OC1CCCc2c1c([N+](=O)[O-])c1c3c2ccc2c3c(cc1)ccc2,non-mutagenic +OCc1c(CO)cnc(c1O)C,non-mutagenic +CC(CCOS(=O)(=O)C)C,mutagenic +BrC(c1ccccc1)C(=O)NCc1ccccc1,non-mutagenic +ClC(=O)c1c(Cl)cccc1Cl,mutagenic +O=C1C=C(N)c2c(C1=O)cccc2,mutagenic +Cc1cc2ccccc2c(c1)[N+](=O)[O-],mutagenic +COS(=O)(=O)F,mutagenic +Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1,non-mutagenic +OCC1OC(C(C1O)O)n1cnc2c1ncnc2N,non-mutagenic +ClCC(Cl)(Cl)Cl,non-mutagenic +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-],mutagenic +CC(=C)C=O,mutagenic +c1ccc2c(c1)cc1c(c2)c2Oc2c2c1cccc2,mutagenic +Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,mutagenic +Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,non-mutagenic +CC[C@H](c1ccccc1O)C,non-mutagenic +c1ccc(cc1)Cc1ccccc1OCC1CO1,mutagenic +CC[n+]1c2ccccc2nc2c1cccc2,mutagenic +O=CC1=C2C=C(C)OC=C2[C@H]([C@@](C1=O)(C)O)O,mutagenic +Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1,mutagenic +[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-],mutagenic +CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,mutagenic +Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl,non-mutagenic +OCC(C(C(C(C1SCC(N1N=O)C(=O)O)O)O)O)O,non-mutagenic +CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC,non-mutagenic +[O-][N+](=O)c1cc(ccc1Cl)C(=O)O,mutagenic +Clc1cccc(c1NC1=NCCN1)Cl,non-mutagenic +N#CCCC#N,non-mutagenic +OC(=O)CN=N#N,non-mutagenic +C=COCC(F)(F)F,mutagenic +[O-][N+](=O)c1ccc(cc1)Nc1[nH]cnc2-c1ncn2,non-mutagenic +OC(=O)C[C@@H](C(=O)O)Cl,non-mutagenic +Oc1ccc(cc1)C(=O)/C=C/c1ccccc1,non-mutagenic +Clc1ccccn1,mutagenic +OC1=C(C2=C(O)C(=C(C(=O)C2=O)C)O)C(=O)C(=O)C(=C1O)C,non-mutagenic +COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1,mutagenic +C[C@H](OC(=O)C)CN(C[C@@H](OC(=O)C)C)N=O,mutagenic +Oc1cc2ccc3c4c2c(n1)ccc4ccc3,mutagenic +[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-],mutagenic +C[Si](N[Si](C)(C)C)(C)C,non-mutagenic +Cc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,mutagenic +ClCc1cnc(nc1Cl)Cl,mutagenic +COc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic +Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N,mutagenic +c1ccc(cc1)c1ccccc1,non-mutagenic +[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-],mutagenic +OC1C(O)c2cc3c(cc2-c2c1cccc2)ccc1c3cccc1,mutagenic +CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)O)O,mutagenic +N1CCNCC1,non-mutagenic +O=C1C=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,mutagenic +Cc1ccc2c(c1)cccc2[N+](=O)[O-],mutagenic +O1CCOCCOCCOCCOCC1,non-mutagenic +C=CCc1ccccc1OCC(CNC(C)C)O,non-mutagenic +[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1,mutagenic +CCOP(=S)(S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC)OCC,mutagenic +OC/C=C(/CCC=C(C)C)\C,non-mutagenic +Clc1ccc(c(c1)[N+](=O)[O-])Cl,mutagenic +Nc1cccc2c1-c1ccccc1C2,mutagenic +OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C,non-mutagenic +OCCCNP(=O)(N(CCCl)CCCl)O,mutagenic +OCC(Cl)(Cl)Cl,mutagenic +CCCCNc1snc2c1cccc2,non-mutagenic +O=CNc1ccccc1,non-mutagenic +CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC,mutagenic +CC(C1=CC(=O)C(=CC1=O)C)C,non-mutagenic +OC1OC(=O)C(=C1Cl)Cl,mutagenic +Fc1ccc2c(c1)cccn2,mutagenic +C=Cc1ccc(cc1)[N+](=O)[O-],mutagenic +COC(=O)c1occ(c1c1ccccc1)c1ccccc1,non-mutagenic +CN=[N+](C)[O-],mutagenic +CCC(=O)OCc1ccc(cc1)[N+](=O)[O-],mutagenic +CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,non-mutagenic +CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl,mutagenic +O1C2C1c1cscc1-c1c2csc1,mutagenic +CC(OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC(C)C)N)C,non-mutagenic +OC1C=Cc2c(C1O)ccc1c2nccc1,mutagenic +c1ccc2c(c1)cc1c(c2)c2cnccc2cc1,mutagenic +Oc1cccc2c1C(=O)c1c(C2)cccc1O,non-mutagenic +Nc1cccc2c1c(N)ccc2,mutagenic +CC(=O)c1cccn1[N+](=O)[O-],mutagenic +SCc1ccccc1,non-mutagenic +Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1N)[N+](=O)[O-],mutagenic +Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br,mutagenic +CC(=O)Nc1ccc(cc1)C,mutagenic +Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,mutagenic +Br/C=C/c1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,non-mutagenic +N#Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,mutagenic +OCC1C=CC(C1)n1cnc2c1nc(N)nc2O,non-mutagenic +COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C,mutagenic +C=CC(=O)OC(C)(C)C,non-mutagenic +Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)NC1CCCCC1,non-mutagenic +CCCC[C@@H]1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1,mutagenic +BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O,mutagenic +CCc1nc2c(nc1CC)ccc(c2C)NC,mutagenic +O=C(C(Br)(C)C)NCc1ccccc1,non-mutagenic +COP(=O)OC,mutagenic +NC(=O)NO,mutagenic +CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C,non-mutagenic +[O-][N+](=O)c1n(C)cnc1c1ccccc1,mutagenic +CNc1ccc2c(c1)c1cc(O)ccc1cc2,mutagenic +BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],mutagenic +CCN(c1ccc2c(c1)oc(=O)cc2C)CC,non-mutagenic +Clc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic +O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O,mutagenic +Oc1cc(Cl)cc(c1)Cl,non-mutagenic +ClCc1c2ccccc2cc2c1cccc2,mutagenic +CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)(C)O,non-mutagenic +CCCCBr,mutagenic +Cc1cc(C)c(cc1C)C,non-mutagenic +Nc1cc(N)c(c(c1)[N+](=O)[O-])c1ccccc1,mutagenic +CCc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic +COc1ccc(cc1)[Se]c1ccc(cc1)OC,mutagenic +c1cc2[C@@H]3N[C@@H]3c3c2c(c1)ccc3,mutagenic +O=C1c2cc(ccc2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic +CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1,non-mutagenic +Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1,non-mutagenic +c1cccs1,non-mutagenic +CC(F)(F)F,non-mutagenic +CCCCOB(OCCCC)OCCCC,non-mutagenic +O=C1CCCCCCCCCCCC(=O)OCCO1,non-mutagenic +[O-][N+](=O)NC(=N)N(N=O)CCC,mutagenic +OC=O,non-mutagenic +OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O,mutagenic +Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,mutagenic +CBr,mutagenic +OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,non-mutagenic +ClCCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O,non-mutagenic +CCCC=O,non-mutagenic +CCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCC,mutagenic +Cc1ccc2c(c1)ccc(c2)[N+](=O)[O-],mutagenic +[O-][n+]1ccc(cc1)[N+](=O)[O-],mutagenic +ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl,non-mutagenic +n1ccc2c(c1)cc1c(c2)c2ccccc2cc1,mutagenic +ClNc1ccc2-c3c(Cc2c1)cccc3,mutagenic +[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1,mutagenic +Cc1ccc(c2c1c1ccccc1[nH]2)C,mutagenic +Cc1cc2ncccc2c2c1n(C)cn2,non-mutagenic +C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,mutagenic +CC(CNc1snc2c1cccc2)C,non-mutagenic +[O-][N+](=O)c1ccc2c(-c3ccccc3C2=O)c1,mutagenic +Nc1ccc2-c3c(Cc2c1)cccc3,mutagenic +CN(c1ccc(cc1)N=Nc1ccc2c(c1)cn[nH]2)C,mutagenic +BrCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,mutagenic +[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C#N,mutagenic +Cc1cc(C)c2c(c1)ccc1c2cccc1,mutagenic +OC(=O)c1ccc(cc1N)[N+](=O)[O-],mutagenic +CC(C(O)C)O,non-mutagenic +CCC1(OCCc2c1[nH]c1c2cccc1C)CC(=O)O,non-mutagenic +Nc1cc(N)c(cc1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1ccc(cc1)S(=O)(=O)O,mutagenic +[O-][N+]1(C)CCC(=CC1)c1ccccc1,non-mutagenic +CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C,mutagenic +COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@H]4C[C@H]4[C@H]3[C@@H](CC1=O)OCC=C4C2,non-mutagenic +CNc1c(C)cc2c(c1N)cccn2,non-mutagenic +COc1nncc2c1cccc2,non-mutagenic +CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,non-mutagenic +Clc1ccc(c(c1)C(=O)O)O,non-mutagenic +O=NN1C[C@H](C)C(=O)NC1=O,mutagenic +ClCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,mutagenic +CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C,non-mutagenic +COc1ccc(cc1)[N+](=O)[O-],mutagenic +c1cc2C=Cc3c2c(c1)cc1c3ccc2c1C=C[C@@H]1[C@H]2O1,mutagenic +O=C1CCCc2c1ccc1c2ccc2c1cccc2,mutagenic +Nc1cccc(c1)N,mutagenic +O=NN1CCN(CC1)N=O,mutagenic +C[N+](Cc1ccccc1)(C)C,non-mutagenic +O=C=Nc1cccc2c1cccc2N=C=O,non-mutagenic +CCCCCCCCCCCCS,non-mutagenic +COc1cccc2c1cc1NC(=O)c3c1c2c1OCOc1c3,mutagenic +S1CCSCC1,mutagenic +O=C([C@@H]1OC1(C(=O)N)C(=O)N)c1ccccc1,mutagenic +CCCCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,mutagenic +Nc1ccc(cc1C)Cc1ccc(c(c1)C)N,mutagenic +O=CC(Cl)(Cl)Cl,mutagenic +CCCCCC/C=C\CCCCCCOC(=O)C,non-mutagenic +Oc1ccc2c(c1)cccc2S(=O)(=O)O,non-mutagenic +CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O,non-mutagenic +CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,non-mutagenic +CCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CC,mutagenic +Nc1ccc2c(c1)cccn2,non-mutagenic +OC(=S)c1ccccc1,non-mutagenic +CCOP(=O)(Oc1cc(C)nc(n1)C(C)C)OCC,mutagenic +COC(CCOC(=O)C)C,non-mutagenic +OCC(C(C(C(C(=O)O)O)O)O)O,non-mutagenic +CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)O)cccc2,mutagenic +OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],mutagenic +O=c1[nH]c(=O)[nH]c(=O)[nH]1,non-mutagenic +Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,non-mutagenic +CCCCCC(=O)OC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)C(=O)C,non-mutagenic +O=NN1CCC[C@@H](C1)O,mutagenic +ClCC(=O)c1ccc(cc1Cl)Cl,mutagenic +[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,mutagenic +[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,non-mutagenic +Nc1ccc2c3c1-c1ccccc1-c3ccc2,mutagenic +CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C,mutagenic +BrCC(C(OP(=O)(OC(C(CBr)Br)C)OC(C(CBr)Br)C)C)Br,mutagenic +O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2)cccc3,mutagenic +O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2,mutagenic +ON1c2ccccc2C(=O)C1(C)c1ccccc1,non-mutagenic +c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1,mutagenic +COc1cc(OC)c2c(c1)OC1C2C=CO1,mutagenic +BrCC(Br)(Br)Br,mutagenic +C[n+]1cccc2c1C=C[C@@H]1[C@H]2O1,mutagenic +CNN=NC,mutagenic +N#N=Nc1nc2c(n1C)c(C)cc1c2cccn1,mutagenic +COC(=O)C1=C(C)N=C(C(=C(OCCc2ccc(cc2)N2CCN(CC2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])C,non-mutagenic +OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl,mutagenic +O=c1c2cc3ccccc3c3c2c2c(c1=O)cccc2cc3,mutagenic +Cc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,mutagenic +CN(C(=S)N(C)C)C,non-mutagenic +CCCCCCCCCCCCCCN(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)C,mutagenic +C=C=O,mutagenic +OC1C2OC2c2c(C1O)ccc1c2ccc[n+]1[O-],non-mutagenic +C=Cc1ccccc1Cl,non-mutagenic +BrCc1cc2cccc3-c4c(-c(c1)c23)cccc4,mutagenic +ClCCc1cn(C2CC(C(O2)CO)O)c(=O)nc1N,non-mutagenic +NC(=S(=O)=O)N,mutagenic +Fc1cnc2c(c1)ccc1c2cc(F)cn1,non-mutagenic +O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C,non-mutagenic 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+OS(=O)(=O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,non-mutagenic +CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,mutagenic +CCCON(C(=O)c1ccccc1)OC(=O)C,mutagenic +OC1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,non-mutagenic +CC(=O)c1ccccc1,non-mutagenic +CC1=CCCc2c1cc(C)c1c2ccc2c1cccc2,mutagenic +CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCC(CC(C(N)C)O)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,non-mutagenic +CCCOc1cc(c(cc1N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C)OC)c1cc(OCCC)c(cc1OC)N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C,mutagenic +COc1ccc(cc1)CCC1OC1,mutagenic +[O-][N+](=O)c1ccc2c(c1)s[nH]c2=O,mutagenic +OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N,mutagenic +Oc1nsc2c1cccc2,non-mutagenic +O=c1ccc2c(o1)c1ccoc1cc2,non-mutagenic +COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,non-mutagenic +ON(c1ccc(cc1)Cl)C(=O)C,non-mutagenic +OC(C1CO1)CO,mutagenic +Oc1ccc(cc1)O,non-mutagenic +CCN=NO,mutagenic +CNC(=O)CC(C(=O)NC(c1ccc(cc1)O)C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)N,non-mutagenic +O1C2C1C1N=NC2C2C1O2,non-mutagenic +CC(=O)ON(c1ccc(cc1)c1ccccc1)C(=O)C,mutagenic +Fc1ccc(cc1)C1OC1C(=O)c1ccccc1,non-mutagenic +CC(=O)Nc1ccccc1,non-mutagenic +CCCCN(CCCC)CCO,non-mutagenic +Cc1ccc2c(c1)c(N)sn2,mutagenic +Cn1c(N)nc2c1c1cccnc1cc2,mutagenic +Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O,mutagenic +O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O,non-mutagenic +COc1c2ccc(=O)oc2cc2c1cco2,mutagenic +Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,mutagenic +CC(Sc1cc(ccc1N)Cc1ccc(c(c1)SC(C)C)N)C,mutagenic +BrC(Br)Br,mutagenic +OC(=O)c1ccccc1O,non-mutagenic +CN(C(=O)NC)N=O,mutagenic +Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(O)nc2c1cccc2,non-mutagenic +C#CCNC(=NCCSCc1nc[nH]c1C)NC#N,non-mutagenic +CC(COC[C@@H]1OC1)(COC[C@@H]1OC1)C,mutagenic +N=C(Nc1ccccc1)Nc1ccccc1,mutagenic +CCOC(=O)CC(O)C,non-mutagenic +CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl,mutagenic +C=CC1(C)CC(O)C2(C(C1)CCC1C32CCCC1(C(=O)O3)C)C,non-mutagenic +Cn1c2cc(cnc2nc1[N+](=O)[O-])c1ccccc1,mutagenic +O=C1C=CC(=O)c2c1c(O)ccc2O,mutagenic +CC(CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC(C)C)C,mutagenic +C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@H]([C@@]2([C@H]1C=CC2=O)C)O[C@]3(C)O)C,non-mutagenic +COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC,mutagenic +[O-][N+](=O)c1ccc2c(c1)sc1c2cccc1,mutagenic +O1C[C@@H]1[C@@H]1OC1,mutagenic +c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1,mutagenic +CCC(=O)N(C1CCCC1N(C)C)c1ccc(c(c1)Cl)Cl,non-mutagenic +Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,non-mutagenic +COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,mutagenic +CCCCCCCC/C=C/CCCCCCCC(=O)O,non-mutagenic +CN(C(=S)SNCCNSC(=S)N(C)C)C,mutagenic +CCOC(=O)C1C(C1(C)C)C=C(C)C,non-mutagenic +Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1,mutagenic +O/N=C/C1N(CCC[n+]2ccc(cc2)C(=O)N)C=CN1C,non-mutagenic +Nc1ccc2c(c1)s[nH]c2=O,non-mutagenic +CNC(=O)c1cccc(c1)NCC(=O)NCCc1ccc(c(c1)OC)OC,non-mutagenic +OCC#N,non-mutagenic +Nc1ccc(cc1)Oc1ccc(c(c1)N)N,mutagenic +OC(=O)[C@@H]1CSCN1,non-mutagenic +Cc1cnc2c(n1)cccc2,non-mutagenic +O=CN1c2cc(OC)c(cc2C23C1C(O)(C(=O)OC)C(OC(=O)C)C1(C3N(CC2)CC=C1)CC)C1(CC2CN(CCc3c1[nH]c1c3cccc1)CC(C2)(O)CC)C(=O)OC,non-mutagenic +OCc1c2ccc(cc2nc2c1ccc1c2cccc1)C,non-mutagenic +COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,mutagenic +Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C,mutagenic +C=CCCC1CO1,mutagenic +COc1cc2C(=O)CCc2c2c1c1ccccc1cc2,mutagenic +OCC1CCCO1,non-mutagenic +OCC1OC(Oc2ccc(cc2)N=Nc2ccc(cc2)N(C)C)C(C(C1O)O)O,non-mutagenic +CCN([N+](=NO)[O-])CC,mutagenic +Cc1ccc2c3c1ccc1c3c(c2=O)ccc1,mutagenic +CCc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],mutagenic +CCOP(=O)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,mutagenic +CC(=O)OC1C(=O)OC2C1OC(=O)C2OC(=O)C,non-mutagenic +OCC12OOC2(C)c2c(O1)cccc2,non-mutagenic +O=C1NC(=O)C(=C1Cl)Cl,mutagenic +C=CCc1ccc(cc1)O,non-mutagenic +CCOC(=O)C=C,non-mutagenic +ClC[C@@H](CBr)Br,mutagenic +CCN(C(=O)Cc1ccccc1)CC,non-mutagenic +NC(=O)c1ccccc1C(=O)N,non-mutagenic +OCCO,non-mutagenic +O=Nc1c(nc2n1cc(s2)C)c1ccc(cc1)[N+](=O)[O-],mutagenic 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+c1ccc2c(c1)c1ccc3c(c1cc2)cccn3,mutagenic +C1C2SCC=CN2C1=O,non-mutagenic +CSCCC=O,non-mutagenic +OCC(CNC(=O)c1c(I)c(N(C(=O)C)CC(CN(c2c(I)c(C(=O)NCC(CO)O)c(c(c2I)C(=O)NCC(CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NCC(CO)O)I)O,non-mutagenic +[O-][N+](=O)c1cc2c(cc1O)[nH]c1c2cccc1,mutagenic +[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C,mutagenic +COc1cccc2c1C(=O)c1c(C2=O)cccc1,mutagenic +CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C,non-mutagenic +CCCCCCNCCCCCC,non-mutagenic +O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2,non-mutagenic +ClC(=C)C=O,mutagenic +[O-][N+](=O)c1c2ccccc2cc2c1cccc2,mutagenic +CC(CCCCCOC(=O)Cc1cc(Cl)c(cc1Cl)Cl)C,non-mutagenic +N#CC1=C(SCCS1)C#N,non-mutagenic +BrC(C=O)CBr,mutagenic +[O-][N+](=O)c1ccc(c(c1)O)N,mutagenic +Cc1ccc(o1)C=O,non-mutagenic +O=CN(N=O)C,mutagenic +OCC(C(CO)O)O,non-mutagenic +c1ccc(cc1)NN=Nc1ccccc1,mutagenic +Clc1ccc(cn1)Cl,non-mutagenic +OC(=O)C1=CC(N(C1(C)C)O)(C)C,non-mutagenic +CC(CN(CC(C)C)N)C,mutagenic +Cc1cc(C)c2c(n1)cc(c(c2)C)N,mutagenic +N#Cc1ccc(cc1)C[C@]12C[C@@H](CN2C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)N=[N+]=[N-],mutagenic +Cc1ccc(c(c1)[N+](=O)[O-])C,mutagenic +O=C1C=CC(=O)C=C1c1ccccc1,non-mutagenic +O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)C(C)(C)C,mutagenic +CC(=O)Nc1scc(n1)c1scc(c1)[N+](=O)[O-],mutagenic +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,mutagenic +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,non-mutagenic +OC(=O)c1ccco1,non-mutagenic +[O-][N+](=O)OOC(=O)C,mutagenic +Cc1ccccc1N=Nc1c(O)ccc2c1cccc2,mutagenic +OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,non-mutagenic +CCOC(=O)CC(C)C,non-mutagenic +COc1nsc2c1cc(N)cc2,mutagenic +O=NN(C(=N)N[N+](=O)[O-])C,mutagenic +O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-],non-mutagenic +O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)cc1c(c2)c2ccccc2cc1,mutagenic +OCc1ccc2c(c1)c(C)c1c(-c3ccccc3C3C1O3)n2,non-mutagenic +Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4,mutagenic +Fc1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,mutagenic +Br[C@H](CBr)COC(=O)C=C,mutagenic +CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,mutagenic +Oc1ccccc1Cl,non-mutagenic +Nc1cc2ccccc2c2c1cccc2,mutagenic +[O-][N+](=O)c1cccc2c1c1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-],mutagenic +OCCN(N=O)CCO,mutagenic +O=C(c1csc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-],mutagenic +C=CC(=O)OCCN(C)C,non-mutagenic +ClCCNCCCl,mutagenic +O=C(Nc1cc(Cl)c(c(c1)Cl)Cl)CCC(=O)O,non-mutagenic +COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N(C)CC3,non-mutagenic +Fc1ccc(c2c1ccc1c2cccn1)F,mutagenic +COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,mutagenic +Clc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic +C1OCCO1,non-mutagenic +CNc1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C,mutagenic +COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)OC(=O)C,non-mutagenic +BrCC(CBr)Br,mutagenic +[O-][N+](=O)c1ccc2-c3c(C(=O)c2c1)cccc3,mutagenic +CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,non-mutagenic +CC(=O)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic +CC(=O)Nc1ccnc2c1cccc2,non-mutagenic +CNP(=S)(N1CC1)N1CC1,mutagenic 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+Cc1c(N)cccc1Cl,non-mutagenic +CCCC(=O)C,non-mutagenic +OCc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,mutagenic +CC(=C)C1CCC2(C(C1)O2)C,non-mutagenic +O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1,mutagenic +[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1,mutagenic +C/C=C/c1ccc2c(c1)OCO2,non-mutagenic +c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1,mutagenic +CC1=CC[C@H]2C[C@@H]1C2(C)C,non-mutagenic +OC1C=Cc2c(C1O)c1cccnc1cc2,non-mutagenic +Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl,non-mutagenic +O1CCOC2CCCCC2OCCOCCOC2C(OCC1)CCCC2,non-mutagenic +CN1CCN=N1,mutagenic +COCCCN,non-mutagenic +Clc1ccc2c(n1)cccc2,non-mutagenic +OC1C=CC2=C(C1O)c1cccc3c1c2ccc3,mutagenic +CCCC(=O)Nc1snc2c1cccc2,non-mutagenic +CC1=CC[C@H](CC1)C(=C)C,non-mutagenic +O=C(C(=O)c1ccccc1)c1ccccc1,non-mutagenic +Nc1cccc2-c3c4c(-c12)cccc4ccc3,mutagenic +CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl,mutagenic +OC(=O)COc1ccc2c(c1)cccc2,non-mutagenic +C=COC(=O)C=C,non-mutagenic +C1CCc2c(C1)cccc2,non-mutagenic 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+COc1ccc2c(c1OC)nc1c(c2OC)CCO1,mutagenic +O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C,non-mutagenic +CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC,non-mutagenic +CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)cc(cc3)O,mutagenic +Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,mutagenic +Nc1scc(n1)c1ccc(s1)[N+](=O)[O-],mutagenic +O=c1ccc2c(o1)cc1c(c2)cco1,non-mutagenic +COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],mutagenic +Clc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],mutagenic +COC(=O)[C@@]12O[C@@]2(C)[C@@](OC1=O)(C)O,mutagenic +CCCCN(N=O)CCCC,mutagenic +COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1CCOC1O2,non-mutagenic +COCCOC1(COCCOC(=O)CCCCCCC/C=C/CCCCCCCC)OCC(C1OCCOC)OCCOC,non-mutagenic +CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C,mutagenic +[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br,mutagenic +COc1cc(Oc2ccc(cc2Cl)Cl)cc(c1)[N+](=O)[O-],non-mutagenic +Nc1ccccc1c1ccccc1,mutagenic +CCc1ccc(cc1)C,non-mutagenic +Oc1cccc2c1c(cc1c2c2c([nH]1)ccc1c2cccc1)[N+](=O)[O-],mutagenic +Fc1ccc2c(c1)c1ncccc1cc2,mutagenic +OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2,mutagenic +[O-][N+](=O)c1cc(ccc1c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic +C#CCc1ccc(o1)COC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,mutagenic +N#N=NCC(Cn1cnc2c1nc(N)nc2Cl)O,mutagenic +Oc1cc(O)c2c(n1)cccc2,mutagenic +O=C(Nc1ccccc1)Nc1ccccc1,non-mutagenic +Cc1ccc2c(c1)nc(n2C)N,mutagenic +CCOC(=O)[C@@H]1O[C@H]1c1ccccc1,non-mutagenic +OC(=O)CBr,mutagenic +Clc1cc(cc(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic +OCCC#N,non-mutagenic +[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-],mutagenic +CN(C(=O)Cl)C,mutagenic +ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,non-mutagenic +Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl,non-mutagenic +CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F,mutagenic +[O-][n+]1ncc2c(c1)cccc2,non-mutagenic +CCC(C(=O)NC(=O)N)(CC)Br,non-mutagenic +CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,mutagenic +CC(=O)Nc1ccc(cc1)[C@H]1O[C@H]1C(=O)c1ccccc1,mutagenic +OCCCN(N=O)CC,mutagenic 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+Cc1c2ccccc2cc2c1cccc2,mutagenic +CCCCOC(=O)CCCCCCCCC(=O)OCCCC,non-mutagenic +O=C(NC(C(=O)O)C)COc1ccc(cc1Cl)Cl,non-mutagenic +C1Cc2ccc3c4c2c(C1)cc1c4c2c(c3)CCCc2cc1,mutagenic +CCCCCCCC(=O)CCc1ccc(c(c1)OC)O,non-mutagenic +[O-][N+](=O)c1cnc(s1)NC(=O)NCCCl,mutagenic +CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1,non-mutagenic +CCc1[nH]c2c(n1)c1c(cc2)ccc2c1cc(O)cc2,mutagenic +ClC(=O)c1ccccc1C(=O)Cl,mutagenic +CCc1cccc2c1nccc2,mutagenic +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,mutagenic +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,non-mutagenic +Nc1ccc(c(c1)Cl)C,mutagenic +[O-][N+](=O)c1ccc2c3c1cccc3CC2,mutagenic +Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,mutagenic +CC(=O)NC1=NC(=NOC1)c1ccc(o1)[N+](=O)[O-],mutagenic +COc1c2cccc(c2nc2c1cco2)O,mutagenic +OC1C=CC=CC1O,mutagenic +Oc1ccc(cc1)C(c1ccccc1)(C)C,non-mutagenic +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(n1)cccc2,mutagenic +Ic1cc(Cl)c2c(c1O)nccc2,non-mutagenic +Fc1cccc(n1)F,non-mutagenic +Oc1ccc2c(c1)[nH]c1c2ccnc1C,mutagenic +Oc1ccc(c(c1)C)Cl,non-mutagenic +CCCCN(CC(=O)CC)N=O,mutagenic 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+CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C,mutagenic +Nc1ccc(c(c1)N=[N+](c1cc(N)ccc1C)[O-])C,mutagenic +C1CCC=CC1,non-mutagenic +O=C(C1(C)OC1)NCc1ccccc1,mutagenic +Fc1ccc2-c3c(-c4c2c1ccc4)ccc1c3cccc1,mutagenic +O=C(Nc1ccc(cc1)C)CC(=O)C,non-mutagenic +COC(=O)C12Oc3ccc(c(c3C(=C2C(=O)CC(C1O)C)O)O)c1ccc2c(c1O)C(=C1C(O2)(C(=O)OC)C(O)C(CC1=O)C)O,non-mutagenic +C[C@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C1)(C)C,non-mutagenic +C=CCOC(=O)C=C,non-mutagenic +ClC(=O)c1ccccc1F,mutagenic +C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C,non-mutagenic +Nc1ccc2c(n1)no[n+]2[O-],mutagenic +Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],non-mutagenic +Cc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,non-mutagenic +CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C,non-mutagenic +CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C,mutagenic +O=CN(C)C,non-mutagenic +S=C=Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],non-mutagenic +Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],mutagenic +COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C,non-mutagenic +CCN(N=O)C=O,mutagenic 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+OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2O)C)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O,non-mutagenic +N#C[Se]Cc1ccccc1,mutagenic +C=COc1ccc(cc1)[N+](=O)[O-],mutagenic +CCC(=O)N(c1ccc2c(c1)cccc2)O,mutagenic +COC=O,non-mutagenic +Nc1ccc(cc1)c1[n+](C)c2cc(N)ccc2c2c1cc(N)cc2,mutagenic +[O-][N+](=O)c1ccc2c(c1)cns2,mutagenic +CCOC(=O)[C@@H](O)C,non-mutagenic +COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,mutagenic +NC(=O)NCC=C,mutagenic +CCCCCCCCCc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1,non-mutagenic +ClC(c1ccccc1)Cl,mutagenic +c1ccc2c(c1)c(CCC1CO1)ccc2,mutagenic +O=NN1CCC(=O)CC1,mutagenic +Cc1ccnc2c1cccc2,mutagenic +[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)nc2c1cccc2,mutagenic +NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N,non-mutagenic +CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)cc(=NCC)c(c2)C,non-mutagenic +C[N+]1(C)CCOCC1,non-mutagenic +CC[N+](=C1C=CC(=C(c2ccccc2S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,mutagenic +OCC=O,non-mutagenic +O[C@@H]1[C@H]2O[C@H]2c2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4ccc3,mutagenic +OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O,mutagenic +[O-][N+](=O)c1cc(C)c2c(c1)cccc2,mutagenic +O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,non-mutagenic +O=c1c2ccc(c3c2c2c(c1=O)cccc2cc3)[N+](=O)[O-],mutagenic +O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C,non-mutagenic +CC(C(=O)O)Cl,non-mutagenic +CC(=C)C(=O)OCC(C)(C)C,non-mutagenic +[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)ccc1,mutagenic +COc1nc2cc(cc(c2nc1OC)CBr)[N+](=O)[O-],mutagenic +C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,mutagenic +CC1(OC1)c1ccc(cc1)Cl,mutagenic +C/C=C(/C(=C/C)/c1ccc(cc1)O)\c1ccc(cc1)O,non-mutagenic +O=C1c2cc(cc(c2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],mutagenic +CCCC[C@H](CNC[C@@H](CCCC)CC)CC,non-mutagenic +CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1,non-mutagenic +CC(=O)C1=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C,non-mutagenic 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+Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],mutagenic +CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C,mutagenic +Clc1cc(Cl)cc(c1)Cl,non-mutagenic +CCOP(=S)(SCCl)OCC,non-mutagenic +Oc1cnc2c(c1)cccc2,non-mutagenic +CCCCCO,non-mutagenic +OCc1ccc2c(c1)c(C)c1c(n2)c2C=CC(C(c2cc1)O)O,mutagenic +Oc1ccc2c(c1)cc[nH]2,non-mutagenic +COC1=C(CC)C(=O)c2c(C1=O)c(O)c(c(c2O)OC)OC,non-mutagenic +CC(=O)NS(=O)(=O)c1ccc(cc1)N,non-mutagenic +OCc1cc(ccc1O)C(CN(C(C)(C)C)Cc1ccccc1)O,mutagenic +O/N=C/C(=O)Nc1ccccc1,non-mutagenic +CC(C(=O)NCc1ccccc1)Br,mutagenic +c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2,mutagenic +Oc1c2ccccc2nc2c1cccc2,non-mutagenic +CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C,non-mutagenic +O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C,mutagenic +Nc1ccc(c(c1)[N+](=O)[O-])O,mutagenic +CC#N,non-mutagenic +O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O,mutagenic +Oc1ccc(c2c1nccc2)S(=O)(=O)O,mutagenic +CCC(C(N(C(=O)C(C(C)C)NC(=O)C(N(C)C)C(C)C)C)C(CC(=O)N1CCCC1C(C(C(=O)NC(c1nccs1)Cc1ccccc1)C)OC)OC)C,non-mutagenic 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+N#[N+]c1nc[nH]c1C(=O)N,mutagenic +c1ccc2c(c1)c(OCC1CO1)ccc2,mutagenic +Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)C)cccc2,non-mutagenic +O=C1NC2(C(=O)N1CCN1CC1)CCCCC2,mutagenic +OC1C2OC2c2c(C1O)ccc1c2cccn1,non-mutagenic +OC[C@@H](CCl)O,mutagenic +CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C,mutagenic +CC(=O)c1ccc(c(c1Cl)Cl)Cl,mutagenic +Cn1c(N)nc2c1cccc2,mutagenic +OC1COC2(C1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O,non-mutagenic +c1ccc2c(c1)cc1c3c2cccc3C=C1,mutagenic +O=Cc1ccc2c(c1)OCO2,non-mutagenic +COc1ccc2-c3c4OCOc4cc4c3c(C(=O)c2c1)ncc4,mutagenic +CC(=O)Nc1cc(ccc1N=Nc1cccnc1)N(C)C,non-mutagenic +CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC,non-mutagenic +BrCCCCCCCC(=O)O,mutagenic +Nc1ccc(cc1F)c1ccc(c(c1)F)N,mutagenic +O=C(c1ccccc1N)OCCc1ccccc1,non-mutagenic +Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O,mutagenic +Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2,mutagenic +OCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,mutagenic +OC1C=Cc2c(C1O)cc1c(c2)c2ccccc2cc1C,mutagenic +Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N,mutagenic +Clc1ccc(cc1Cl)N=Nc1ccc(c(c1)Cl)Cl,non-mutagenic +Nc1cccc2c1snc2Cl,mutagenic +c1ccc2c(c1)cc(cc2)OCC1CO1,mutagenic +O=NN(CCN(C)C)C,mutagenic +Cc1ccc2-c3c(Cc2c1)cc(cc3)C,non-mutagenic +COC(=O)c1ccccc1,non-mutagenic +O=NN(Cc1cccc(c1)C(F)(F)F)C,mutagenic +O=Cc1cccc(c1Cl)Cl,non-mutagenic +CCOc1ccc(cc1)NC(=O)N,non-mutagenic +OCc1ccc(cc1[N+](=O)[O-])N,mutagenic +O=CN(c1ccc(c(c1)Cl)Cl)O,non-mutagenic +Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,mutagenic +Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],mutagenic +O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C,non-mutagenic +N#N=NCC(Cn1cnc2c1ncnc2Cl)O,mutagenic +O=C1c2ccccc2-c2c3c1ccc1-c4ccccc4C(=O)c(c31)cc2,non-mutagenic +OCc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,mutagenic +[O-][N+](=O)c1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,mutagenic +COc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic +CCC1OC1c1ccccc1,non-mutagenic +CC(Oc1ccc(cc1)Nc1ccccc1)C,non-mutagenic +[O-][N+](=O)c1ccc(o1)/C=N/n1cccn1,mutagenic +O=C1CC[C@@H]2c3c1c(O)ccc3-c1c3[C@@]2(O)[C@H](O)CC(=O)c3c(cc1)O,mutagenic +[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2ccc2c1cccc2,mutagenic +OC(=O)Cc1ccc(c(c1)O)O,mutagenic +ONC(=O)CNC(=O)c1ccccc1,mutagenic +FC(=C(F)F)Cl,non-mutagenic +CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N,non-mutagenic +O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc([N+](=O)[O-])c2c1cccc2,mutagenic +O1CCN(CC1)SSN1CCOCC1,non-mutagenic +CC(C(=O)N(c1ccc(cc1)Cl)O)C,mutagenic +OCCN(c1nc(nc2c1cccc2)c1cccs1)CCO,non-mutagenic +OCCNCCn1c2-c3ccccc3C(=O)c2c2c(c1=O)cccc2,non-mutagenic +CCOC(=O)CNC(=O)C=[N+]=[N-],mutagenic +Nc1ccc2c(c1)ccc1c2cccc1,mutagenic +C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2,non-mutagenic +Nc1ccc(cc1)Oc1ccccc1,mutagenic +NCCCN1CCN(CC1)CCCN,non-mutagenic +CCOC(=O)N(C)C,mutagenic +Cc1cccs1,non-mutagenic +Cl[Si](Cl)(Cl)Cl,non-mutagenic +CO,non-mutagenic +Nc1ccc(c(c1)C(F)(F)F)Cl,non-mutagenic +CC=C,mutagenic +BrCC(=O)Nc1ccc(cc1)C,non-mutagenic +CC(NC(=O)/C=C\c1ccc(o1)[N+](=O)[O-])C,mutagenic +COc1cc(CNC(=O)C(Br)C)ccc1OC,mutagenic +Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2,mutagenic +[N-]=[N+]=NC[C@H](C(=O)O)N,mutagenic +CC(=C/C(=N/Nc1nncc2c1cccc2)/C)C,mutagenic +CC(=O)NC(C(=O)O)CSCCCl,mutagenic +[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],mutagenic +CCCCCCCCCCCCCCCCCC(=O)O,non-mutagenic +[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-],mutagenic +CCc1ccco1,non-mutagenic +Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SCc1ccccc1,mutagenic +OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,non-mutagenic +c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2,mutagenic +N#CC(=Cc1ccccc1Cl)C#N,mutagenic +Brc1ccc(cc1)C1OC1C(=O)c1ccccc1,non-mutagenic +ClCCN(P1(=O)OCCC(=O)N1)CCCl,mutagenic +BrCC(c1ccccc1)Br,mutagenic +O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2,non-mutagenic +[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C,non-mutagenic +Cc1c(N)c(C)c(c(c1C)N)C,non-mutagenic +c1ncc[nH]1,non-mutagenic +Cc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,non-mutagenic +OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3,mutagenic 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