diff options
Diffstat (limited to 'data/Carcinogenicity-Rat.csv')
| -rw-r--r-- | data/Carcinogenicity-Rat.csv | 120 |
1 files changed, 60 insertions, 60 deletions
diff --git a/data/Carcinogenicity-Rat.csv b/data/Carcinogenicity-Rat.csv index 1004509..376e50b 100644 --- a/data/Carcinogenicity-Rat.csv +++ b/data/Carcinogenicity-Rat.csv @@ -93,7 +93,7 @@ SID,SMILES,Carcinogenicity-Rat 48413243,CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl,carcinogenic 48413245,C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N,carcinogenic 48413246,C1=NN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O,non-carcinogenic -48413247,C(C(C(=O)O)N)OC(=C[N+]#N)[O-],carcinogenic +48413247,C(C(C(=O)O)N)OC(=O)C=[N+]=[N-],carcinogenic 48413248,CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-],non-carcinogenic 48413249,CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C,non-carcinogenic 48413250,[N-]=[N+]=[N-].[Na+],non-carcinogenic @@ -108,7 +108,7 @@ SID,SMILES,Carcinogenicity-Rat 48413259,CC(=O)[O-].CC(=O)[O-].[Ba+2],non-carcinogenic 48413260,O.O.[Cl-].[Cl-].[Ba+2],non-carcinogenic 48413261,CCOCCC1=C(N=C(N2C1=NC=N2)N)C3=CC=CC=C3,carcinogenic -48413262,C1=CC(=CC=C1C(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O,non-carcinogenic +48413262,C1=CC(=CC=C1C(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O,non-carcinogenic 48413263,C1=CC=C(C=C1)C=O,non-carcinogenic 48413264,C1=CC=CC=C1,carcinogenic 48413267,C1=CC(=CC=C1C2=CC=C(C=C2)N)N,carcinogenic @@ -139,21 +139,21 @@ SID,SMILES,Carcinogenicity-Rat 48413308,CC(CNCC(C)O)O,non-carcinogenic 48413310,O=[Bi].Cl,non-carcinogenic 48413311,CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,non-carcinogenic -48413312,CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=NNC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C2=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],non-carcinogenic -48413313,C1=CC=C(C=C1)NN=C2C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],carcinogenic -48413314,C1=CC(=CC=C1C2=CC=C(C=C2)NN=C3C(=CC4=CC(=CC(=C4C3=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])NN=C5C(=CC6=CC(=CC(=C6C5=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],carcinogenic -48413315,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)NN=C3C(=CC4=CC(=CC(=C4C3=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])OC)NN=C5C(=CC6=CC(=CC(=C6C5=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],carcinogenic -48413316,C1=CC(=C(C=C1C2=CC(=C(C=C2)NN=C3C(=CC4=CC(=CC(=C4C3=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)NN=C5C(=CC6=CC(=CC(=C6C5=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Cu].[Cu],carcinogenic +48413312,CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],non-carcinogenic +48413313,C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)N)O.[Na+].[Na+],carcinogenic +48413314,C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+],carcinogenic +48413315,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+],carcinogenic +48413316,C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+].[Cu].[Cu],carcinogenic 48413317,C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N,carcinogenic 48413318,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic -48413319,C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C(=C3C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])N2.[Na+].[Na+],non-carcinogenic +48413319,C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic 48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],carcinogenic 48413322,C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO,non-carcinogenic 48413325,[O-]Br(=O)=O.[K+],carcinogenic 48413327,CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O,carcinogenic 48413328,C(Cl)(Cl)Br,carcinogenic 48413329,CCBr,carcinogenic -48413331,C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)[O-])C(=O)[O-])NN=C4C(=O)C=CC(=NNC5=C(C=CC(=C5)S(=O)(=O)[O-])[O-])C4=O.[Na+].[Na+].[Cu+2],carcinogenic +48413331,C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=CC(=C3[O-])N=NC4=C(C=CC(=C4)S(=O)(=O)[O-])[O-])O)N=NC5=CC(=C(C=C5)O)C(=O)[O-].[Na+].[Na+].[Cu+2],carcinogenic 48413332,CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C,carcinogenic 48413333,C=CC=C,carcinogenic 48413334,CCCCOCCO,non-carcinogenic @@ -162,7 +162,7 @@ SID,SMILES,Carcinogenicity-Rat 48413341,CCCCN(CCCCO)N=O,carcinogenic 48413342,CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO,non-carcinogenic 48413343,CC1=CC(=C(C=C1)O)C(C)(C)C,non-carcinogenic -48413344,CCCCN(C(=N[N+](=O)[O-])N)N=O,non-carcinogenic +48413344,CCCCN(C(=N)N[N+](=O)[O-])N=O,non-carcinogenic 48413345,CCCCN(C(=O)N)N=O,carcinogenic 48413346,CC(C)(C)C1=C(C=CC(=C1)OC)O,carcinogenic 48413347,CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,non-carcinogenic @@ -198,7 +198,7 @@ SID,SMILES,Carcinogenicity-Rat 48413392,CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C,non-carcinogenic 48413393,CC1OC2(CN3CCC2CC3)CS1.CC1OC2(CN3CCC2CC3)CS1.O.Cl.Cl,non-carcinogenic 48413395,C(C(Cl)(Cl)Cl)(O)O,non-carcinogenic -48413396,C1=C(C=C(C(=C1N)Cl)C(=O)O)Cl,non-carcinogenic +48413396,C1=C(C=C(C(=C1C(=O)O)Cl)N)Cl,non-carcinogenic 48413397,C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl,carcinogenic 48413399,C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-],non-carcinogenic 48413401,C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic @@ -276,7 +276,7 @@ SID,SMILES,Carcinogenicity-Rat 48413488,CC1=C(C=CC(=C1)OC)N,carcinogenic 48413489,CC1=CC(=C(C=C1)OC)N,carcinogenic 48413490,CC=CC=O,carcinogenic -48413491,C1=CC=C(C=C1)N(N=O)[O-].[NH4+],carcinogenic +48413491,C1=CC=C(C=C1)[N+](=N[O-])[O-].[NH4+],carcinogenic 48413493,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,carcinogenic 48413494,C(#N)N=C(N)N,non-carcinogenic 48413495,C1CCC(CC1)NS(=O)(=O)[O-].[Na+],non-carcinogenic @@ -291,7 +291,7 @@ SID,SMILES,Carcinogenicity-Rat 48413506,CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,non-carcinogenic 48413508,C(C(C(=O)O)N)S.Cl,non-carcinogenic 48413509,COC1=CC=C(C=C1)C(=O)C(=CC(=O)[O-])Br.[Na+],carcinogenic -48413510,CN(C)NN=C1C(=NC=N1)C(=O)N,carcinogenic +48413510,CN(C)N=NC1=C(NC=N1)C(=O)N,carcinogenic 48413511,CN(C)NC(=O)CCC(=O)O,carcinogenic 48413512,C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N,carcinogenic 48413514,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,non-carcinogenic @@ -326,7 +326,7 @@ SID,SMILES,Carcinogenicity-Rat 48413556,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogenic 48413557,C(CBr)Br,carcinogenic 48413558,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogenic -48413559,C1=CC2=C(C=C(C=C2N=C1)Br)Br,non-carcinogenic +48413559,C1=CC2=C(C=C(C=C2Br)Br)N=C1,non-carcinogenic 48413560,CCCCNC(=O)N(CCCC)N=O,carcinogenic 48413561,CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C,non-carcinogenic 48413564,CC(F)(Cl)Cl,carcinogenic @@ -354,7 +354,7 @@ SID,SMILES,Carcinogenicity-Rat 48413599,C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6,non-carcinogenic 48413600,C1C(O1)C2CO2,non-carcinogenic 48413602,CCN(CC)C1=CC=C(C=C1)N=NC2=CC=[N+](C=C2)[O-],carcinogenic -48413603,CCN(CC)C(=O)C1=CC(=CC=C1)C,non-carcinogenic +48413603,CCN(CC)C(=O)C1=CC=CC(=C1)C,non-carcinogenic 48413604,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,non-carcinogenic 48413605,CCN(CC)C(=O)C,carcinogenic 48413606,CCC(CC)C(=O)NC(=O)N,non-carcinogenic @@ -382,9 +382,9 @@ SID,SMILES,Carcinogenicity-Rat 48413631,COC1=CC(=C(C=C1)N)OC.Cl,non-carcinogenic 48413632,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,carcinogenic 48413633,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N.Cl.Cl,carcinogenic -48413634,COC1=CC(=C2C3=C(CCC3)C(=O)OC2=C1)OC,non-carcinogenic -48413635,COC1=CC(=C2C(=C1)OC(=O)C3=C2C(=O)CC3)OC,non-carcinogenic -48413636,COC1=CC(=C2C3=C(C(=O)CC3)C(=O)OC2=C1)OC,non-carcinogenic +48413634,COC1=CC2=C(C3=C(CCC3)C(=O)O2)C(=C1)OC,non-carcinogenic +48413635,COC1=CC2=C(C(=C1)OC)C3=C(CCC3=O)C(=O)O2,non-carcinogenic +48413636,COC1=CC2=C(C3=C(C(=O)CC3)C(=O)O2)C(=C1)OC,non-carcinogenic 48413637,COC1=C(C2=C(C(=C1)O)C(=O)C3=C(C=C4C(=C3O2)C5C=COC5O4)OC)OC,carcinogenic 48413638,CC(=O)NCCSP(=S)(OC)OC,non-carcinogenic 48413639,CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2,carcinogenic @@ -412,7 +412,7 @@ SID,SMILES,Carcinogenicity-Rat 48413668,CN(C)[N+](=O)[O-],carcinogenic 48413669,CNC(=S)NC,non-carcinogenic 48413670,CC(=CCl)C,carcinogenic -48413671,CC(C)(C)C1=CC(=CC(=C1OS(=O)(=O)C)[N+](=O)[O-])[N+](=O)[O-],non-carcinogenic +48413671,CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OS(=O)(=O)C,non-carcinogenic 48413675,CN1C=NC(=C1C(=O)N(C)N=O)N(C)N=O,carcinogenic 48413676,C1CN(CCN(C1)N=O)N=O,carcinogenic 48413677,C1N2CN(CN1CN(C2)N=O)N=O,non-carcinogenic @@ -430,7 +430,7 @@ SID,SMILES,Carcinogenicity-Rat 48413693,CCCN(CCC)C1=CC=C(C=C1)N=NC2=CC=[N+](C=C2)[O-],non-carcinogenic 48413694,CCC(O)OC(CC)O,non-carcinogenic 48413695,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+],non-carcinogenic -48413696,C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+],non-carcinogenic +48413696,C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+],non-carcinogenic 48413697,C(=S)(N)NNC(=S)N,non-carcinogenic 48413698,C(=S)(C(=S)N)N,non-carcinogenic 48413699,CCCCCCCCCCCCC(=O)COC1=C(C(=O)OC1C(CO)O)O,non-carcinogenic @@ -441,7 +441,7 @@ SID,SMILES,Carcinogenicity-Rat 48413708,C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+],non-carcinogenic 48413709,CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl,non-carcinogenic 48413710,C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O,non-carcinogenic -48413713,CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O,non-carcinogenic +48413713,CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O,non-carcinogenic 48413715,C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic 48413716,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic 48413720,CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O,non-carcinogenic @@ -479,7 +479,7 @@ SID,SMILES,Carcinogenicity-Rat 48413766,CCN(C#N)N=O,carcinogenic 48413767,CCC(C1=CC=CC=C1)C(=O)NC(=O)N,non-carcinogenic 48413769,CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C,non-carcinogenic -48413770,CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O,non-carcinogenic +48413770,CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O,non-carcinogenic 48413772,COC1=C(C=CC(=C1)CC=C)O,non-carcinogenic 48413773,C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N.Cl,non-carcinogenic 48413774,CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+],non-carcinogenic @@ -588,7 +588,7 @@ SID,SMILES,Carcinogenicity-Rat 48413907,CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C,carcinogenic 48413908,CC(=C)C,carcinogenic 48413910,CC(C)CON=O,carcinogenic -48413911,CC(C)CN(C(=N[N+](=O)[O-])N)N=O,non-carcinogenic +48413911,CC(C)CN(C(=N)N[N+](=O)[O-])N=O,non-carcinogenic 48413912,CC(C)C=O,non-carcinogenic 48413915,COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3,carcinogenic 48413916,C1=CN=CC=C1C(=O)NN,carcinogenic @@ -602,7 +602,7 @@ SID,SMILES,Carcinogenicity-Rat 48413931,C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,non-carcinogenic 48413932,C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl,non-carcinogenic 48413933,C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic -48413934,CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O,non-carcinogenic +48413934,CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O,non-carcinogenic 48413936,CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O,carcinogenic 48413937,CC(=O)[O-].CC(=O)[O-].[Pb+2],carcinogenic 48413938,CC(=O)O[Pb]OC(=O)C.O.O.O.O.[Pb].[Pb],carcinogenic @@ -625,7 +625,7 @@ SID,SMILES,Carcinogenicity-Rat 48413960,CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl,non-carcinogenic 48413961,C(C(C(C(C(CO)O)O)O)O)O,non-carcinogenic 48413962,C(CCl)NCC(C(C(C(CNCCCl)O)O)O)O,non-carcinogenic -48413963,CC1=C(N=C2C(=C1)C3=CC=CC=C3N2)[NH3+].CC(=O)[O-],carcinogenic +48413963,CC1=CC2=C(NC3=CC=CC=C32)[NH+]=C1N.CC(=O)[O-],carcinogenic 48413965,CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N,carcinogenic 48413966,C1(=NC(=NC(=N1)N)N)N,carcinogenic 48413967,CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O,non-carcinogenic @@ -662,7 +662,7 @@ SID,SMILES,Carcinogenicity-Rat 48414008,CCCCCC(C=CC=CCCCCCCCC(=O)OC)OO,non-carcinogenic 48414009,CCCCCC=CCC=CCCCCCCCC(=O)OC,non-carcinogenic 48414010,CC(=C)C(=O)OC,non-carcinogenic -48414012,CN(C(=N[N+](=O)[O-])N)N=O,carcinogenic +48414012,CN(C(=N)N[N+](=O)[O-])N=O,carcinogenic 48414013,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-],carcinogenic 48414014,CC1CN(C(=O)N1)N=CC2=CC=C(O2)[N+](=O)[O-],carcinogenic 48414015,CN(C1=CC=C(C=C1)C=CC2=CC=NC3=CC=CC=C23)N=O,carcinogenic @@ -687,7 +687,7 @@ SID,SMILES,Carcinogenicity-Rat 48414038,CCC(=NO)C,carcinogenic 48414039,COC1=C(C=C(C=C1)CC=C)OC,carcinogenic 48414040,CN=C(N)N,non-carcinogenic -48414041,CN1C=NC2=C1C(=O)N=C(N2)N,non-carcinogenic +48414041,CN1C=NC2=C1C(=O)NC(=N2)N,non-carcinogenic 48414044,CC1=C(C=CC(=C1)O)O,non-carcinogenic 48414045,CC1=NC=CN1,carcinogenic 48414048,CN[N+](=O)[O-],carcinogenic @@ -697,7 +697,7 @@ SID,SMILES,Carcinogenicity-Rat 48414054,C=CC(=O)NCO,non-carcinogenic 48414055,COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl,non-carcinogenic 48414056,CC1=CC2=C(C=C1)N=CC=C2,non-carcinogenic -48414057,CC1=CC=CC2=C1N=CC=C2,non-carcinogenic +48414057,CC1=C2C(=CC=C1)C=CC=N2,non-carcinogenic 48414060,CC1=CC2=C(C=C1)SC3=CC=CC=C3N=C2N4CCN(CC4)C,non-carcinogenic 48414061,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],non-carcinogenic 48414062,CC1=NC=C(N1CCO)[N+](=O)[O-],carcinogenic @@ -751,7 +751,7 @@ SID,SMILES,Carcinogenicity-Rat 48414128,C1=CC(=C(C=C1N)[N+](=O)[O-])N,non-carcinogenic 48414129,C1=CC(=C(C=C1[N+](=O)[O-])N)N,non-carcinogenic 48414130,CC1=C(C=C(C=C1)[N+](=O)[O-])N,non-carcinogenic -48414131,C1CC2=CC=CC3=C(C=CC1=C23)[N+](=O)[O-],carcinogenic +48414131,C1CC2=CC=C(C3=CC=CC1=C23)[N+](=O)[O-],carcinogenic 48414132,C1=CC(=CC=C1N)[N+](=O)[O-],non-carcinogenic 48414133,COC1=CC=CC=C1[N+](=O)[O-],carcinogenic 48414134,C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O,non-carcinogenic @@ -867,7 +867,7 @@ SID,SMILES,Carcinogenicity-Rat 48414254,CC1=C(SSC1=S)C2=NC=CN=C2,non-carcinogenic 48414255,CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,carcinogenic 48414256,C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-].[Na+],carcinogenic -48414257,C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic +48414257,C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic 48414258,C1=C(NC(=O)NC1=O)C(=O)[O-].[Na+],non-carcinogenic 48414259,CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C,non-carcinogenic 48414260,CNCC1=CC=C(O1)CSCCNC(=NCC(C2=CC=C(C=C2)O)O)NS(=O)(=O)C,non-carcinogenic @@ -895,7 +895,7 @@ SID,SMILES,Carcinogenicity-Rat 48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,carcinogenic 48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,carcinogenic 48414286,C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-],non-carcinogenic -48414288,CCCCCN(C(=N[N+](=O)[O-])N)N=O,non-carcinogenic +48414288,CCCCCN(C(=N)N[N+](=O)[O-])N=O,non-carcinogenic 48414291,C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3.C(=CC(=O)O)C(=O)O,non-carcinogenic 48414292,CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C,carcinogenic 48414293,CCOC1=CC=C(C=C1)NC(=O)C,carcinogenic @@ -916,7 +916,7 @@ SID,SMILES,Carcinogenicity-Rat 48414310,C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,carcinogenic 48414311,C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2,non-carcinogenic 48414312,C1=CC=C(C=C1)NC(=S)N,non-carcinogenic -48414313,C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32,carcinogenic +48414313,C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O,carcinogenic 48414314,CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3,carcinogenic 48414316,C1=CC(=CC=C1N)N,non-carcinogenic 48414317,C1=CC(=CC(=C1)N)N.Cl.Cl,non-carcinogenic @@ -967,7 +967,7 @@ SID,SMILES,Carcinogenicity-Rat 48414380,C1COC1=O,carcinogenic 48414381,CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl,non-carcinogenic 48414384,CCCOC(=O)C1=CC(=C(C(=C1)O)O)O,non-carcinogenic -48414386,CCCN(C(=N[N+](=O)[O-])N)N=O,carcinogenic +48414386,CCCN(C(=N)N[N+](=O)[O-])N=O,carcinogenic 48414387,CCCN(C(=O)N)N=O,carcinogenic 48414388,CC=C,non-carcinogenic 48414389,CC(CO)O,non-carcinogenic @@ -976,7 +976,7 @@ SID,SMILES,Carcinogenicity-Rat 48414393,CCCC1=CC(=O)NC(=S)N1,carcinogenic 48414395,CCNNC(=O)C1C(C(C2=CC3=C(C=C2C1C4=CC(=C(C(=C4)OC)OC)OC)OCO3)O)CO,non-carcinogenic 48414396,C1=CC(=C(C=C1C(=O)O)O)O,non-carcinogenic -48414397,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C(=O)C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+],carcinogenic +48414397,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+],carcinogenic 48414398,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O,carcinogenic 48414399,C1=CN=C(C=N1)C(=O)N,non-carcinogenic 48414400,C1=CC=NC=C1,carcinogenic @@ -987,18 +987,18 @@ SID,SMILES,Carcinogenicity-Rat 48414406,CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl,non-carcinogenic 48414407,C1=CC(=CC=C1NO)N=O,carcinogenic 48414408,CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl,non-carcinogenic -48414409,CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)NN=C5C(=O)C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C.[Na+].[Na+],carcinogenic -48414410,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic -48414411,CC1=CC(=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32)[N+](=O)[O-],carcinogenic -48414412,COC1=C(C=C(C=C1)[N+](=O)[O-])NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-],non-carcinogenic -48414413,CC1=CC(=C(C=C1)NN=C2C3=C(C=CC(=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic -48414414,CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])NN=C2C(=O)C=CC3=CC=CC=C32.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])NN=C2C(=O)C=CC3=CC=CC=C32.[Ba+2],carcinogenic -48414415,C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])NN=C3C(=O)C=CC4=CC=CC=C43.[Na+],non-carcinogenic -48414416,CC1=CC(=C(C=C1C)NN=C2C3=C(C=C(C=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic -48414417,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C4=C(C=C(C=C4)S(=O)(=O)[O-])C=C(C3=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+],carcinogenic +48414409,CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)C.[Na+].[Na+],carcinogenic +48414410,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic +48414411,CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)[N+](=O)[O-],carcinogenic +48414412,COC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-])O,non-carcinogenic +48414413,CC1=CC(=C(C=C1)N=NC2=C3C=C(C=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic +48414414,CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.[Ba+2],carcinogenic +48414415,C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.[Na+],non-carcinogenic +48414416,CC1=CC(=C(C=C1C)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic +48414417,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+],carcinogenic 48414418,C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+],non-carcinogenic -48414419,CC1=CC(=C(C=C1NN=C2C=C(C3=CC=CC=C3C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic -48414420,CCN(CC)C1=C(C=C2C(=C1)OC3=CC(=[N+](CC)CC)C(=CC3=C2C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C.[Na+],non-carcinogenic +48414419,CC1=CC(=C(C=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)[O-])O)S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic +48414420,CCN(CC)C1=CC2=C(C=C1C)C(=C3C=C(C(=[N+](CC)CC)C=C3O2)C)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+],non-carcinogenic 48414421,C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO,non-carcinogenic 48414422,COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,carcinogenic 48414423,C1=CC(=CC(=C1)O)O,non-carcinogenic @@ -1006,9 +1006,9 @@ SID,SMILES,Carcinogenicity-Rat 48414425,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C,carcinogenic 48414426,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C,non-carcinogenic 48414427,CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C,carcinogenic -48414428,CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.Cl,non-carcinogenic +48414428,CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.Cl,non-carcinogenic 48414429,CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O,carcinogenic -48414430,CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C,non-carcinogenic +48414430,CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)C,non-carcinogenic 48414431,CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3,non-carcinogenic 48414432,CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl,non-carcinogenic 48414433,C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl,carcinogenic @@ -1016,11 +1016,11 @@ SID,SMILES,Carcinogenicity-Rat 48414435,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.OS(=O)(=O)O,non-carcinogenic 48414436,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O,non-carcinogenic 48414437,C1=CC=C2C(=C1)C(=O)NS2(=O)=O,non-carcinogenic -48414438,C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].[Ca+2],non-carcinogenic +48414438,C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=O)N=S2(=O)[O-].[Ca+2],non-carcinogenic 48414439,C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+],carcinogenic 48414440,C=CCC1=CC2=C(C=C1)OCO2,carcinogenic 48414441,CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O,carcinogenic -48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O,carcinogenic +48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O,carcinogenic 48414444,CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br,non-carcinogenic 48414450,S=[Se],carcinogenic 48414451,CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C,carcinogenic @@ -1035,7 +1035,7 @@ SID,SMILES,Carcinogenicity-Rat 48414462,[O-]P(=O)=O.[Na+],non-carcinogenic 48414463,CC=CC=CC(=O)O,non-carcinogenic 48414464,CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl,non-carcinogenic -48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=C(C2=O)C(=CC=C5)O,carcinogenic +48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O,carcinogenic 48414467,CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O,non-carcinogenic 48414469,CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,carcinogenic 48414471,C=CC1=CC=CC=C1,carcinogenic @@ -1071,7 +1071,7 @@ SID,SMILES,Carcinogenicity-Rat 48414513,C(C(F)(F)F)F,carcinogenic 48414514,C(=C(F)F)(F)F,carcinogenic 48414515,C1CCON(C1)N=O,carcinogenic -48414516,CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O,non-carcinogenic +48414516,CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O,non-carcinogenic 48414517,C1CCOC1,carcinogenic 48414518,C1CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O,non-carcinogenic 48414519,C(O)[P+](CO)(CO)CO.[Cl-],non-carcinogenic @@ -1096,8 +1096,8 @@ SID,SMILES,Carcinogenicity-Rat 48414540,[Cl-].[Cl-].[Sn+2],non-carcinogenic 48414541,O=[Ti]=O,non-carcinogenic 48414543,C1C=CC=[C-]1.C1C=CC=[C-]1.[Cl-].[Cl-].[Ti+4],non-carcinogenic -48414544,CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O,non-carcinogenic -48414545,CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C,non-carcinogenic +48414544,CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C,non-carcinogenic +48414545,CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C,non-carcinogenic 48414547,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2,non-carcinogenic 48414548,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C,non-carcinogenic 48414549,CC1=CC=CC=C1,carcinogenic @@ -1111,7 +1111,7 @@ SID,SMILES,Carcinogenicity-Rat 48414557,C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl,non-carcinogenic 48414559,C1CN1C2=CC(=O)C(=C(C2=O)N3CC3)N4CC4,carcinogenic 48414560,CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C,carcinogenic -48414562,C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N,non-carcinogenic +48414562,C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N,non-carcinogenic 48414563,C(Br)(Br)Br,carcinogenic 48414564,CCCCOP(=O)(OCCCC)OCCCC,carcinogenic 48414565,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,carcinogenic @@ -1152,7 +1152,7 @@ SID,SMILES,Carcinogenicity-Rat 48414605,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,non-carcinogenic 48414606,CC(CN(CC(C)O)CC(C)O)O,non-carcinogenic 48414607,CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC,non-carcinogenic -48414608,CC1=C(N=C(C2=C1NC3=CC=CC=C32)C)N.CC(=O)O,carcinogenic +48414608,CC1=C2C(=C(N=C1N)C)C3=CC=CC=C3N2.CC(=O)O,carcinogenic 48414609,CC1=C2C3=CC=CC=C3NC2=CC(=N1)N.CC(=O)O,carcinogenic 48414610,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,non-carcinogenic 48414611,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,non-carcinogenic @@ -1169,7 +1169,7 @@ SID,SMILES,Carcinogenicity-Rat 48414624,C=CBr,carcinogenic 48414626,C=CCl,carcinogenic 48414627,C=CF,carcinogenic -48414628,CC1=CC=CC(=C1)C=C,non-carcinogenic +48414628,CC1=CC(=CC=C1)C=C,non-carcinogenic 48414630,C=C(Cl)Cl,non-carcinogenic 48414631,C=C(F)F,non-carcinogenic 48414632,C=CN1CCCC1=O,carcinogenic @@ -1181,16 +1181,16 @@ SID,SMILES,Carcinogenicity-Rat 48414639,CC1=CC(=CC=C1)C,carcinogenic 48414641,CC1=CC(=C(C=C1)N)C.Cl,non-carcinogenic 48414642,CC1=CC(=C(C=C1)C)N.Cl,carcinogenic -48414643,CC1=CC(=NNC2=CC=C(C=C2)NC(=O)C)C(=O)C=C1,carcinogenic +48414643,CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C,carcinogenic 48414644,CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)Cl)Cl,non-carcinogenic 48414645,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=C(C=C4)Cl)Cl,non-carcinogenic 48414646,CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl,non-carcinogenic 48414647,C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O,non-carcinogenic -48414648,C1=CC(=CC=C1NN=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+],non-carcinogenic -48414649,C1=CC(=CC=C1NN=C2C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic +48414648,C1=CC(=CC=C1N=NC2=C(NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+],non-carcinogenic +48414649,C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic 48414651,C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO,non-carcinogenic 48414652,CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3CC4CCC(C3)N4C)C.C(=CC(=O)O)C(=O)O,non-carcinogenic -48414653,CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O,non-carcinogenic +48414653,CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1,non-carcinogenic 48414654,CC(=O)[O-].CC(=O)[O-].O.O.[Zn+2],non-carcinogenic 48414657,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],carcinogenic 48414658,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],carcinogenic |