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-rw-r--r--data/Mutagenicity-Salmonella_typhimurium.csv96
1 files changed, 62 insertions, 34 deletions
diff --git a/data/Mutagenicity-Salmonella_typhimurium.csv b/data/Mutagenicity-Salmonella_typhimurium.csv
index 0694a94..331de54 100644
--- a/data/Mutagenicity-Salmonella_typhimurium.csv
+++ b/data/Mutagenicity-Salmonella_typhimurium.csv
@@ -696,7 +696,8 @@ Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O,mutagenic
O=C1C=C(C(=O)C(=C1)C1=CC(=O)C=C(C1=O)C(C)(C)C)C(C)(C)C,mutagenic
OC(=O)Cc1ccccc1Cl,non-mutagenic
C=CCCC(C=O)CC,non-mutagenic
-Nc1cnn(c(=O)c1Cl)c1ccccc1,non-mutagenic mutagenic
+Nc1cnn(c(=O)c1Cl)c1ccccc1,non-mutagenic
+Nc1cnn(c(=O)c1Cl)c1ccccc1,mutagenic
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C,mutagenic
c1ccc2c(-c3ccccc3C3C2N3)c1,mutagenic
c1ccc2c(c1)cc1c3c2[C@H]2O[C@H]2c3cc2c1cccc2,mutagenic
@@ -856,7 +857,8 @@ O[C@@H]1[C@H](O)[C@@H](O)CO[C@H]1N(c1ccc(cc1)[N+](=O)[O-])N=O,mutagenic
OC(=O)C(CC(=O)c1cccc(c1N)O)N,non-mutagenic
C=O,mutagenic
O=NN1CC[C@H](C1)O,mutagenic
-Oc1ccccc1c1ccccc1,non-mutagenic mutagenic
+Oc1ccccc1c1ccccc1,non-mutagenic
+Oc1ccccc1c1ccccc1,mutagenic
CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C,mutagenic
[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2c2ccccc2cc1,mutagenic
c1cc2ccc3c4c2c(c1)ccc4nc1c3cccc1,mutagenic
@@ -1501,7 +1503,8 @@ CCCCOC(=O)c1ccc(cc1)O,non-mutagenic
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1[N+](=O)[O-],mutagenic
O/N=C(/c1ccccc1)\N,mutagenic
Clc1cc(N)c(c(c1)C(=O)O)Cl,mutagenic
-CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,mutagenic non-mutagenic
+CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,mutagenic
+CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,non-mutagenic
Nc1ccc(cc1)N=Nc1cccc(c1N)N,mutagenic
CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@@H]2O)C[C@](C(=O)O)(O)C,non-mutagenic
OC(=O)C(Oc1ccc(cc1)[C@@H]1CC1(Cl)Cl)(C)C,non-mutagenic
@@ -1532,7 +1535,8 @@ 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 non-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
@@ -1708,7 +1712,8 @@ 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 non-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
@@ -1757,7 +1762,8 @@ NCCN,mutagenic
Nc1sc2c(n1)C1CCCNC1CC2,non-mutagenic
O[C@@H]([C@@H](C(=O)O)O)C(=O)O,non-mutagenic
OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,mutagenic
-c1scc(n1)c1nc2c([nH]1)cccc2,mutagenic non-mutagenic
+c1scc(n1)c1nc2c([nH]1)cccc2,mutagenic
+c1scc(n1)c1nc2c([nH]1)cccc2,non-mutagenic
CCCCOc1ccc(cc1)CC(=O)NO,mutagenic
[O-][N+](=O)c1nc2c([nH]1)cccc2,mutagenic
Nc1ccc2c(n1)n1cccc(c1n2)C,mutagenic
@@ -2102,7 +2108,8 @@ N#Cc1cc(I)c(c(c1)[N+](=O)[O-])O,non-mutagenic
OCCOc1ccccc1,non-mutagenic
CC(OC(=O)COc1ccc(cc1Cl)Cl)C,non-mutagenic
CCCCCCOC(=O)c1ccccc1,non-mutagenic
-COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,mutagenic non-mutagenic
+COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,mutagenic
+COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,non-mutagenic
Nc1cc(Cl)c(c(c1)Cl)N,mutagenic
CNC(=O)/C=C(/OP(=O)(OC)OC)\C,mutagenic
COC(=C1C(=NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C)C)O,non-mutagenic
@@ -2538,7 +2545,8 @@ C=CC(=O)NC(CC(=O)C)(C)C,non-mutagenic
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,non-mutagenic
CCOP(=O)(SCCN(C(C)C)C(C)C)C,non-mutagenic
COc1cc(CNC(=O)C(Br)C)ccc1O,mutagenic
-CN1CN(C)CSC1=S,mutagenic non-mutagenic
+CN1CN(C)CSC1=S,mutagenic
+CN1CN(C)CSC1=S,non-mutagenic
[O-][N+](=O)c1cccc(c1C)N=[N+](c1cccc(c1C)[N+](=O)[O-])[O-],non-mutagenic
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,non-mutagenic
C=CCN(CC=C)N=O,mutagenic
@@ -2680,7 +2688,8 @@ ONc1ccc(cc1C(C)(C)C)c1ccccc1,mutagenic
O/N=C/c1ccccn1,non-mutagenic
ClCCCCN(COC(=O)C)N=O,mutagenic
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)C[C@@H](c1c(=O)o2)O)C=CO3,mutagenic
-CNC(=O)Oc1cccc2c1cccc2,mutagenic non-mutagenic
+CNC(=O)Oc1cccc2c1cccc2,mutagenic
+CNC(=O)Oc1cccc2c1cccc2,non-mutagenic
Nc1cc(C)c(c(c1)[N+](=O)[O-])N,mutagenic
ClCc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,non-mutagenic
CC(=O)Nc1nc(NC(=O)C)nc(n1)c1ccc(o1)[N+](=O)[O-],mutagenic
@@ -2722,7 +2731,8 @@ 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 non-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
@@ -3440,7 +3450,8 @@ CCc1ccccc1[N+](=O)[O-],non-mutagenic
ClC(c1ccccc1)C(=O)Cl,mutagenic
OC(=O)Cc1ccc(cc1)N,mutagenic
CCCSC(=O)Cl,mutagenic
-[O-][N+](=O)NC(=N)NC,mutagenic non-mutagenic
+[O-][N+](=O)NC(=N)NC,mutagenic
+[O-][N+](=O)NC(=N)NC,non-mutagenic
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,non-mutagenic
COC(C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,mutagenic
COCC12OOC2(C)c2c(O1)cccc2,mutagenic
@@ -3634,7 +3645,8 @@ O=NN1CCCCCCCCCCCC1,mutagenic
Nc1cc([N+](=O)[O-])c(c(c1C)C)N,mutagenic
O=NN(Cc1ccc(cc1)C)C,non-mutagenic
O=Nc1cc(ccc1C)[N+](=O)[O-],mutagenic
-Cc1cccc(c1N)C,mutagenic non-mutagenic
+Cc1cccc(c1N)C,mutagenic
+Cc1cccc(c1N)C,non-mutagenic
[O-][N+](=O)c1ccc(c(c1)C)N,mutagenic
Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C,non-mutagenic
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N,mutagenic
@@ -4066,7 +4078,8 @@ Nc1ccc2c(c1)cns2,mutagenic
Sc1nc2c(s1)cccc2,non-mutagenic
N#CCC[C@](C#N)(CBr)Br,non-mutagenic
COc1ccc(cc1)N=[N+](c1ccc(cc1)OC)[O-],mutagenic
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,mutagenic non-mutagenic
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,mutagenic
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,non-mutagenic
CCOc1ccc(cc1)[N+](=O)[O-],mutagenic
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1,non-mutagenic
Clc1cc(N)c(cc1c1cc(Cl)c(cc1Cl)N)Cl,mutagenic
@@ -4737,7 +4750,8 @@ 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 non-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
@@ -4753,7 +4767,8 @@ Oc1ccc(c(c1)C)Cl,non-mutagenic
CCCCN(CC(=O)CC)N=O,mutagenic
Oc1ccc(cc1)c1ccc(cc1)O,non-mutagenic
c1ccc(cc1)c1ccccc1OCC1CO1,mutagenic
-COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,mutagenic non-mutagenic
+COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,mutagenic
+COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,non-mutagenic
OCc1ccc(cc1)Br,non-mutagenic
OCCN(c1ccc(cc1)N=Nc1cccnc1)CCO,non-mutagenic
ClCCSCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)O)N,mutagenic
@@ -5364,7 +5379,8 @@ Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,non-mutagenic
OC(COc1ccc(cc1)NC(=O)C)CNC(C)C,non-mutagenic
O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C,non-mutagenic
OCC1OC(OC23C=C(C)C4(C(C3C(=O)C(C2)(C)C)(C)O)CC4)C(C(C1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C,mutagenic
-CO/C(=C\C(=O)O)/C(=O)C(=C)C,mutagenic non-mutagenic
+CO/C(=C\C(=O)O)/C(=O)C(=C)C,mutagenic
+CO/C(=C\C(=O)O)/C(=O)C(=C)C,non-mutagenic
O=C1CCc2c1c1c(cc2)ccc2c1cccc2,non-mutagenic
CCCCOCCCC,non-mutagenic
CCNC(=N)N([N+](=O)[O-])N=O,mutagenic
@@ -5798,7 +5814,8 @@ C=CCOC(=O)c1ccccc1C(=O)OCC=C,non-mutagenic
CCC(=O)Nc1ccc(c(c1)Cl)Cl,non-mutagenic
Cc1cccc2c1c1ccc3c(c1cc2)cccc3,mutagenic
CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],mutagenic
-NC(=O)Cc1cccc2c1cccc2,mutagenic non-mutagenic
+NC(=O)Cc1cccc2c1cccc2,mutagenic
+NC(=O)Cc1cccc2c1cccc2,non-mutagenic
[O-][N+](=O)c1ccc(cc1)n1cnc2c1ncnc2N,mutagenic
Cc1cc2n(C)c(nc2c2c1nccn2)N,mutagenic
O=C(N(C)C)Nc1ccc(c(c1)Cl)C,non-mutagenic
@@ -6199,7 +6216,8 @@ Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,mutagenic
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)CCCCCCc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,non-mutagenic
Cn1c(N)nc2c1cc1ncccc1n2,non-mutagenic
COC(=O)C[C@H]1[C@@]2(C)[C@H](OC3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2C3[C@]1(C)C(=O)C=C[C@@]3(C)C(=O)O2,non-mutagenic
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,non-mutagenic mutagenic
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,non-mutagenic
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,mutagenic
OC1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,mutagenic
COc1ccc(cc1)C(C=C)O,non-mutagenic
BrCC(=O)N(Cc1ccccc1)C,non-mutagenic
@@ -6423,7 +6441,8 @@ O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C,mutagenic
CC(=O)Nc1cccc2c1ncc(c2)F,mutagenic
Nc1ccc(cc1)/C=C/c1cccc(c1)N,mutagenic
CC(OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,mutagenic
-O=C1C=C(O)c2c(C1=O)cccc2,mutagenic non-mutagenic
+O=C1C=C(O)c2c(C1=O)cccc2,mutagenic
+O=C1C=C(O)c2c(C1=O)cccc2,non-mutagenic
Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3,mutagenic
[O-][N+](=O)c1cc(ccc1C)C(=O)O,mutagenic
ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,mutagenic
@@ -7270,7 +7289,7 @@ OC[C@H]1O[C@@H](O[C@@]23C=C(C)C4([C@]([C@@H]3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H
Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O.[Na+].[Na+],mutagenic
N[C@@H]1CCC[C@H](C1)N,non-mutagenic
O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2,mutagenic
-C1CCC(CC1)N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
+C1CCC(CC1)[N@@]1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
Cl[C@@H](C=C)CCl,non-mutagenic
COc1ccccc1N.Cl,mutagenic
BrC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,mutagenic
@@ -7343,7 +7362,7 @@ O=CCC=O,mutagenic
Cc1nsc(c1)N.Cl,mutagenic
CCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,mutagenic
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,non-mutagenic
-CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@@H]2CCN1C[C@@H]2C=C,non-mutagenic
+CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C,non-mutagenic
OS(=O)(=O)O.OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@@H]([C@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2ncc(s2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)OC(=O)N)O.OC[C@@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2ncc(s2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)OC(=O)N)O,mutagenic
O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@]1(C)CC[C@]1([C@H]2CC(C)(C)CC1)C(=O)O)C,non-mutagenic
CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,non-mutagenic
@@ -7435,7 +7454,7 @@ Clc1ccc(cc1)O[C@@H](C(=O)C(C)(C)C)n1cncc1,non-mutagenic
OC[C@H]1O[C@H](C[C@H]1O)n1cc(CC)c(=O)[nH]c1=O,non-mutagenic
OC(=O)[C@H](c1ccc(cc1)Oc1nccs1)C,non-mutagenic
CCNCC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C.Cl,non-mutagenic
-C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Cl.Cl,non-mutagenic
+C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Cl.Cl,non-mutagenic
OCCNc1ccc(cc1)/N=N/c1ccc(cc1)NCCO,mutagenic
CC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,mutagenic
CC[C@H](OS(=O)(=O)C)C,mutagenic
@@ -7631,6 +7650,7 @@ CC(=O)OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,mutagenic
COc1nsc2c1cccc2OC[C@H]1CO1,mutagenic
CNNC,non-mutagenic
[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,mutagenic
+N#C[C@@H]1COCC[N@]1[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,non-mutagenic
C[C@@H](c1ccccc1)N(C)C,non-mutagenic
OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,non-mutagenic
CCc1cccc2c1[nH]c1c2CCO[C@@]1(C)CC,non-mutagenic
@@ -7722,6 +7742,7 @@ Sc1ncnc2c1[nH]cn2.O,mutagenic
SCCC(=O)N1[C@@H](CS[C@H]1c1ccccc1O)C(=O)O,non-mutagenic
COc1cc(ccc1OC)C[C@H]1CO1,mutagenic
CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl.Cl.Cl.O,mutagenic
+CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)OC(=O)C)[N@@]2N1C(=O)c2c(C1=O)cccc2)C)C,mutagenic
OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1.[Na+],mutagenic
C[n+]1c2ccccc2cc2c1cccc2N.Cl,mutagenic
CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,mutagenic
@@ -7843,7 +7864,7 @@ O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1,mutagenic
COC(=O)C1=C(CC)[C@@H](OC1=O)C,mutagenic
Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C,non-mutagenic
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O,non-mutagenic
-C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O,non-mutagenic
+C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O,non-mutagenic
Nc1cc(N)c(cc1/N=N/c1ccccc1C)C,mutagenic
CC[S@@](=O)CCSP(=O)(OC)OC,mutagenic
c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,mutagenic
@@ -7913,13 +7934,14 @@ CNC(=O)Oc1ccc(cc1)c1ccccc1,mutagenic
C[C@@H]1CCC[C@@H](N1CCC[C@](c1ccccn1)(c1ccccc1)O)C.Cl,non-mutagenic
BrC[C@H](CO[P@@](=O)(OC[C@@H](CBr)Br)O)Br,mutagenic
O=Nc1ccc2c(c1)cccc2,mutagenic
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@@H]3[N@@]4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,non-mutagenic
c1cc2ccc3c4c2c(c1)ccc4ccc3,mutagenic
NCC(=O)O.Cl,non-mutagenic
COc1cc(/N=N/c2ccccc2)ccc1N,mutagenic
C=CCOc1ccccc1OC[C@@H](CNC(C)C)O,non-mutagenic
C/C(=N\O)/C(=O)C,non-mutagenic
c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1,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
+COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[N@@]2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2,non-mutagenic
OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl,mutagenic
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O.O,mutagenic
ClCc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,mutagenic
@@ -7941,7 +7963,7 @@ O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1,non-mutagenic
CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+],non-mutagenic
ClC[C@@]12[C@H](Cl)[C@H]([C@H](C2(CCl)CCl)CC1(Cl)Cl)Cl,non-mutagenic
OC(=O)COc1ccc(cc1Cl)Cl.CC(N)C,non-mutagenic
-C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Br,non-mutagenic
+C=C[C@@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Br,non-mutagenic
O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2cc2ccccc2c1C,mutagenic
Nc1cc(N)c(cc1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/N=N/c1ccc(cc1)S(=O)(=O)O,mutagenic
COc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl.O.O,non-mutagenic
@@ -7972,11 +7994,12 @@ C[C@H](C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,non-mutagenic
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,mutagenic
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O,non-mutagenic
O=CC1=C[C@@]2(O)CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,mutagenic
-C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,mutagenic
+C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N@@]3[C@H]2[C@H](OC1=O)CC3,mutagenic
CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1OC(=O)[C@@H]2OC(=O)C,non-mutagenic
CC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,mutagenic
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Na+],non-mutagenic
O=C1NC(=O)[C@](N1)(c1ccc(cc1)O)c1ccccc1,non-mutagenic
+C1C[N@@]2CC[N@]1CC2,non-mutagenic
BrC[C@H]([C@H](O[P@](=O)(O[C@@H]([C@@H](CBr)Br)C)O[C@@H]([C@@H](CBr)Br)C)C)Br,mutagenic
Nc1ccc2c(c1)cc1c(c2)cccc1,mutagenic
Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC,non-mutagenic
@@ -7987,6 +8010,7 @@ ClCC=CCCl,mutagenic
[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc(c1)[N+](=O)[O-],mutagenic
CCC(c1cc(N2Nc3c(N2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,non-mutagenic
C[C@]1(OC1)c1ccc(cc1)c1ccccc1,mutagenic
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3[N@]4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O,non-mutagenic
O[C@@H]1C[C@@]23[C@](C1)(O3)C=CC=C2,non-mutagenic
COc1ccccc1C[C@H]1CO1,mutagenic
ClCC(=O)O[C@H](P(=O)(OC)OC)C(Cl)(Cl)Cl,non-mutagenic
@@ -8041,6 +8065,7 @@ CCCCCCCCCCCC(=O)OCCS(=O)(=O)O.[Na+],non-mutagenic
C[C@@H](C(C)(C)C)O[P@@](=O)(Cl)C,non-mutagenic
OC(=O)/C=C\C(=O)O.COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,non-mutagenic
Oc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,mutagenic
+C1[N@@]2C[N@@]3C[N@]1C[N@](C2)C3,mutagenic
CC(=O)[C@@H]1C(=O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,non-mutagenic
O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C,non-mutagenic
CCC/C=C/C(=O)O[C@@H]1C(C)(C)C[C@@H]2[C@]1(O)C=C(C=O)[C@@]13[C@@]2(C1)C(=O)O[C@@H]3O,mutagenic
@@ -8065,7 +8090,7 @@ CN(c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)
Cc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,mutagenic
Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O,non-mutagenic
Cc1ccc(c(c1)C)/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,mutagenic
-Cl/C=C/C[N@+]12CN3CN(C2)CN(C1)C3,mutagenic
+Cl/C=C/C[N@+]12C[N@]3C[N@@](C2)C[N@@](C1)C3,mutagenic
ClCCN(CCCl)CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,mutagenic
Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2N)/N=N/c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)O,mutagenic
ClCCCN(C)C,mutagenic
@@ -8077,7 +8102,7 @@ Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(
[N-]=[N+]=CC(=O)OC[C@@H](C(=O)O)N,mutagenic
O=c1[nH]ncc2c1cccc2,non-mutagenic
CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C,mutagenic
-C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,non-mutagenic
+C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,non-mutagenic
Nc1[nH]c(=O)c2c(n1)[nH]nn2,non-mutagenic
CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1OC(=O)C(=C1O)O)O,non-mutagenic
ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl,mutagenic
@@ -8089,9 +8114,11 @@ CC(CC(=O)O[C@H]1C[C@@]2(OC(=O)C)[C@@H](C=C1C)O[C@@H]1[C@]3([C@@]2(C)[C@H](OC(=O)
CCCCCC[C@@H]([C@H]1C2=C(C[C@@H](CC3=C([C@H]1O)C(=O)OC3=O)[C@H]([C@@H]1CC=CC(=O)O1)O)C(=O)OC2=O)O,non-mutagenic
CC(=O)OC[C@@]12CCC(=C[C@H]1O[C@@H]1[C@@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)CO3)C,non-mutagenic
OC[C@@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@@]3([C@@]2(C)[C@H](O)[C@H]1O)OC3,non-mutagenic
+COc1ccc2c(c1)[nH]c1c2CC[N@@]2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC,non-mutagenic
ClC[C@@H]1[C@H](CCl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,non-mutagenic
Clc1ccc2c(c1)C(=NC=C1N2C=NN1)c1ccccc1,non-mutagenic
C=C[C@@H]1C[C@@H]2C[C@H]1C=C2,non-mutagenic
+O=C1O[C@H]2CC[N@]3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,non-mutagenic
O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O,non-mutagenic
Brc1cccc2c1cc1ccc3c(c1c2)cccc3,mutagenic
COc1cc(cc(c1O)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C,non-mutagenic
@@ -8107,6 +8134,7 @@ CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,non-mutagenic
BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O,mutagenic
Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C,non-mutagenic
Sc1ncnc2c1[nH]cn2,mutagenic
+COc1ccc2c(c1)[nH]c1c2CC[N@@]2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC,non-mutagenic
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O,non-mutagenic
Fc1c[nH]c(=O)[nH]c1=O,non-mutagenic
C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C,non-mutagenic
@@ -8135,7 +8163,7 @@ C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,non-mutagenic
CO[C@H]([C@H]1Cc2cc3cc(O[C@H]4C[C@H](O[C@H]5C[C@H](O)[C@H]([C@@H](O5)C)OC)[C@@H]([C@@H](O4)C)OC(=O)C)c(c(c3c(c2C(=O)[C@H]1O[C@H]1C[C@H](O[C@@H]2C[C@H](O[C@@H]3O[C@@H](C)[C@H]([C@@](C3)(C)O)OC(=O)C)[C@@H]([C@@H](O2)C)O)[C@@H]([C@@H](O1)C)O)O)O)C)C(=O)[C@@H]([C@@H](O)C)O,non-mutagenic
O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C,non-mutagenic
OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O,mutagenic
-O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@H]3C[C@@H]3[C@@H]2[C@H](C)[C@@H]2N3C[C@H](CC2)C)C)C1)C,non-mutagenic
+O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@H]3C[C@@H]3[C@@H]2[C@H](C)[C@@H]2[N@@]3C[C@H](CC2)C)C)C1)C,non-mutagenic
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,non-mutagenic
C/C/1=C\CCC(=C)C2C(CC1)C(C2)(C)C,non-mutagenic
OC[C@H]([C@H]1OC(=O)C(=C1O)O)O,non-mutagenic
@@ -8163,7 +8191,7 @@ OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+],non-mutagenic
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O,non-mutagenic
Nc1ccccc1.Cl,non-mutagenic
OC(=O)CC[C@@H](C(=O)O)N.[Na+],non-mutagenic
-OS(=O)(=O)O.COc1cc2N(C)[C@H]3[C@@]4(c2cc1[C@]1(C[C@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,non-mutagenic
+OS(=O)(=O)O.COc1cc2N(C)[C@H]3[C@@]4(c2cc1[C@]1(C[C@H]2C[N@@](CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CC[N@@]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,non-mutagenic
OC(=O)O.[Na+],non-mutagenic
N/N=c/1\sc2c(n1C)cccc2.Cl,mutagenic
COc1c2N(C)[C@@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O,non-mutagenic
@@ -8178,7 +8206,7 @@ OC(=O)C1=NN(C(=O)[C@H]1/N=N/c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O.[Na+].[Na+
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1,non-mutagenic
COc1cc(ccc1N)c1ccc(c(c1)OC)N.Cl.Cl,mutagenic
CN([C@H]1C(=C(C(=O)N)C(=O)[C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C.Cl,non-mutagenic
-OS(=O)(=O)O.O=CN1c2cc(OC)c(cc2[C@]23[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC,non-mutagenic
+OS(=O)(=O)O.O=CN1c2cc(OC)c(cc2[C@]23[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3[N@@](CC2)CC=C1)CC)[C@]1(C[C@H]2C[N@@](CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC,non-mutagenic
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C,mutagenic
CCNc1nc(NC(C)C)[nH]c(=O)n1,non-mutagenic
O[C@@H]1[C@@H]2C[C@@]34[C@@H]5[C@H]1[C@@]1(C(=C2O)C(=O)c2c(C1=O)c(O)c(cc2O)C)C[C@@H]([C@H]5O)C(=C3C(=O)c1c(C4=O)c(O)c(cc1O)C)O,non-mutagenic
@@ -8201,7 +8229,7 @@ NC(=N)C(/N=N/C(C(=N)N)(C)C)(C)C.Cl.Cl,mutagenic
ClCC[N+](CCCl)(C)[O-].Cl,mutagenic
N/N=C/1\N=NC=C2[C@@H]1C=CC=C2.Cl,mutagenic
CCNC(=O)CC[C@@H](C(=O)O)N,non-mutagenic
-CC[C@H]1CN2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.Cl.Cl,non-mutagenic
+CC[C@H]1C[N@]2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.Cl.Cl,non-mutagenic
[O-][N+](=O)c1ccc(s1)NC(=O)NCCCl,mutagenic
CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC.Cl,non-mutagenic
O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O.[Na+].[Na+],non-mutagenic
@@ -8220,10 +8248,10 @@ OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],non-mutag
OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C.O,non-mutagenic
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C=O)c(=O)[nH]c1=O,non-mutagenic
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],non-mutagenic
-C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,mutagenic
+C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3,mutagenic
NCC(=O)Nc1ccccc1.Cl,mutagenic
O=c1[nH]cnc2c1cccc2,non-mutagenic
-CCC1=C(C[C@H]2NCCc3c2cc(OC)c(c3)OC)C[C@@H]2N(C1)CCc1c2cc(c(c1)OC)OC,non-mutagenic
+CCC1=C(C[C@H]2NCCc3c2cc(OC)c(c3)OC)C[C@@H]2[N@@](C1)CCc1c2cc(c(c1)OC)OC,non-mutagenic
OP(=O)(O)O.OP(=O)(O)O.CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,mutagenic
CC(C1=CC2=CC[C@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)C,non-mutagenic
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.[Na+].[Na+],non-mutagenic