diff options
Diffstat (limited to 'data/Carcinogenicity-Rodents.csv')
| -rw-r--r-- | data/Carcinogenicity-Rodents.csv | 104 |
1 files changed, 52 insertions, 52 deletions
diff --git a/data/Carcinogenicity-Rodents.csv b/data/Carcinogenicity-Rodents.csv index 5adc8d7..03b38d3 100644 --- a/data/Carcinogenicity-Rodents.csv +++ b/data/Carcinogenicity-Rodents.csv @@ -95,7 +95,7 @@ SID,SMILES,Carcinogenicity-Rodents 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,carcinogenic 48413264,C1=CC=CC=C1,carcinogenic 48413265,C1=CC=C(C=C1)[N+]#N.OS(=O)(=O)[O-],carcinogenic @@ -116,7 +116,7 @@ SID,SMILES,Carcinogenicity-Rodents 48413282,C1=CC=C(C=C1)CCl,carcinogenic 48413287,C1=CC=C(C=C1)C[N+]2=NOC(=C2CC(=O)N)[O-],carcinogenic 48413288,[Be+2].[O-]S(=O)(=O)[O-],non-carcinogenic -48413289,CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,non-carcinogenic +48413289,CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl,non-carcinogenic 48413290,C1=CC=C(C=C1)C2=CC=CC=C2,non-carcinogenic 48413291,CC(C)(CCCOC1=CC(=C(C=C1)OCCCC(C)(C)C(=O)O)C2=CC=CC=C2)C(=O)O,carcinogenic 48413293,C(C(CO)(CBr)CBr)O,carcinogenic @@ -128,14 +128,14 @@ SID,SMILES,Carcinogenicity-Rodents 48413305,C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(S3)[N+](=O)[O-])N(CCO)CCO,carcinogenic 48413309,CN(C)C(=S)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C,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 48413324,B(O)(O)O,non-carcinogenic @@ -148,7 +148,7 @@ SID,SMILES,Carcinogenicity-Rodents 48413334,CCCCOCCO,carcinogenic 48413335,CC(C)(C)O,carcinogenic 48413337,CCCCCl,non-carcinogenic -48413338,CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-],non-carcinogenic +48413338,CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O,non-carcinogenic 48413339,CCCCN(C=O)N,carcinogenic 48413340,CCCCOC(=O)C1=CC=C(C=C1)O,non-carcinogenic 48413341,CCCCN(CCCCO)N=O,carcinogenic @@ -260,7 +260,7 @@ SID,SMILES,Carcinogenicity-Rodents 48413487,C1=CC=C2C(=C1)C=CC(=O)O2,carcinogenic 48413488,CC1=C(C=CC(=C1)OC)N,carcinogenic 48413489,CC1=CC(=C(C=C1)OC)N,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 48413494,C(#N)N=C(N)N,non-carcinogenic 48413495,C1CCC(CC1)NS(=O)(=O)[O-].[Na+],carcinogenic 48413497,C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N,non-carcinogenic @@ -275,7 +275,7 @@ SID,SMILES,Carcinogenicity-Rodents 48413507,CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C,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 48413513,C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,non-carcinogenic @@ -310,7 +310,7 @@ SID,SMILES,Carcinogenicity-Rodents 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 48413565,C(=O)C(=C(C(=O)O)Cl)Cl,non-carcinogenic @@ -344,7 +344,7 @@ SID,SMILES,Carcinogenicity-Rodents 48413597,C1C2C3CC4C(C3C1C5C2O5)O4,non-carcinogenic 48413598,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic 48413599,C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6,non-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 48413607,CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl,non-carcinogenic 48413611,CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,carcinogenic @@ -386,8 +386,8 @@ SID,SMILES,Carcinogenicity-Rodents 48413667,CN(C)NC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-],carcinogenic 48413668,CN(C)[N+](=O)[O-],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 -48413672,CCCCCCC(C)C1=CC(=CC(=C1OC(=O)C=CC)[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 +48413672,CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=CC,non-carcinogenic 48413676,C1CN(CCN(C1)N=O)N=O,carcinogenic 48413678,C1CN(CCN1N=O)N=O,carcinogenic 48413681,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],carcinogenic @@ -402,7 +402,7 @@ SID,SMILES,Carcinogenicity-Rodents 48413691,C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2,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+],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 48413700,CCCCCCCCCCCCN=C(N)N.CC(=O)O,non-carcinogenic 48413703,C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F,non-carcinogenic @@ -410,7 +410,7 @@ SID,SMILES,Carcinogenicity-Rodents 48413705,CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O,carcinogenic 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 -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 48413717,C(C(OC(F)F)(F)F)(F)Cl,non-carcinogenic @@ -431,7 +431,7 @@ SID,SMILES,Carcinogenicity-Rodents 48413744,CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl,non-carcinogenic 48413745,CCN(C=O)N,carcinogenic 48413746,CCOC(=O)C1C(O1)(C)C2=CC=CC=C2,non-carcinogenic -48413747,CCN(C(=N[N+](=O)[O-])N)N=O,carcinogenic +48413747,CCN(C(=N)N[N+](=O)[O-])N=O,carcinogenic 48413748,CCN(C(=O)N)N=O,carcinogenic 48413749,CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC,non-carcinogenic 48413751,CCC1=CC=CC=C1,carcinogenic @@ -448,7 +448,7 @@ SID,SMILES,Carcinogenicity-Rodents 48413765,CCN(C(=O)NCC(=O)C)N=O,carcinogenic 48413766,CCN(C#N)N=O,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 @@ -545,7 +545,7 @@ SID,SMILES,Carcinogenicity-Rodents 48413916,C1=CN=CC=C1C(=O)NN,carcinogenic 48413917,C1=CN=CC=C1C(=O)N,non-carcinogenic 48413918,C1=CN=CC=C1C(=O)O,non-carcinogenic -48413919,COC1=CC(=CNNC(=O)C2=CC=NC=C2)C=CC1=O,carcinogenic +48413919,COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=NC=C2)O,carcinogenic 48413920,CC1=CC(=O)CC(C1)(C)C,carcinogenic 48413921,C1CN(P(=O)(OC1)NCCCl)CCCl,carcinogenic 48413922,CC(=C)C=C,carcinogenic @@ -579,7 +579,7 @@ SID,SMILES,Carcinogenicity-Rodents 48413959,O.[O-]S(=O)(=O)[O-].[Mn+2],non-carcinogenic 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 -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 48413964,CC1=CC2=C(C=CC=N2)C3=C1N(C(=N3)N)C,carcinogenic 48413965,CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N,carcinogenic 48413967,CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O,non-carcinogenic @@ -614,7 +614,7 @@ SID,SMILES,Carcinogenicity-Rodents 48414007,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O,non-carcinogenic 48414010,CC(=C)C(=O)OC,non-carcinogenic 48414011,COS(=O)(=O)C,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 48414015,CN(C1=CC=C(C=C1)C=CC2=CC=NC3=CC=CC=C23)N=O,carcinogenic 48414016,CN(C(=O)C1=CC=CC=C1)N=O,carcinogenic @@ -622,7 +622,7 @@ SID,SMILES,Carcinogenicity-Rodents 48414021,COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogenic 48414022,CN1CCCC1=O,carcinogenic 48414023,CNC1=NC=NC2=C1NC=N2,non-carcinogenic -48414024,CNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O,non-carcinogenic +48414024,CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O,non-carcinogenic 48414026,CC(C)CC=NN(C)C=O,carcinogenic 48414027,CC1=CC(=C(C=C1)O)O,carcinogenic 48414029,CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O,non-carcinogenic @@ -647,7 +647,7 @@ SID,SMILES,Carcinogenicity-Rodents 48414054,C=CC(=O)NCO,carcinogenic 48414055,COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl,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 48414058,CC1=CC=C(C=C1)C=C,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 @@ -703,7 +703,7 @@ SID,SMILES,Carcinogenicity-Rodents 48414127,C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O,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,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 @@ -788,7 +788,7 @@ SID,SMILES,Carcinogenicity-Rodents 48414237,C1CSCCN1N=O,carcinogenic 48414238,CC1=CC=CC=C1N=O,carcinogenic 48414239,CC1=CC=CC=C1[N+](=O)[O-],carcinogenic -48414241,N#[N+][O-],non-carcinogenic +48414241,[N-]=[N+]=O,non-carcinogenic 48414243,C1=C(C(=C(C(=C1Br)Br)Br)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br,carcinogenic 48414244,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4,non-carcinogenic 48414246,CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C,carcinogenic @@ -798,7 +798,7 @@ SID,SMILES,Carcinogenicity-Rodents 48414252,CCCCCCCCC=CCCCCCCCC(=O)[O-].[Na+],non-carcinogenic 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 -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 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,carcinogenic 48414262,CNC(=O)ON=C(C(=O)N(C)C)SC,non-carcinogenic @@ -843,7 +843,7 @@ SID,SMILES,Carcinogenicity-Rodents 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 48414315,C1=CC(=CC(=C1)N)N,non-carcinogenic 48414316,C1=CC(=CC=C1N)N,non-carcinogenic @@ -916,23 +916,23 @@ SID,SMILES,Carcinogenicity-Rodents 48414404,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.O,non-carcinogenic 48414406,CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl,non-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 +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 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 -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 +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 48414424,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,non-carcinogenic 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 -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 48414431,CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3,carcinogenic 48414432,CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl,non-carcinogenic @@ -942,7 +942,7 @@ SID,SMILES,Carcinogenicity-Rodents 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 48414440,C=CCC1=CC2=C(C=C1)OCO2,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 48414448,CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C,non-carcinogenic 48414450,S=[Se],carcinogenic @@ -950,7 +950,7 @@ SID,SMILES,Carcinogenicity-Rodents 48414453,C1OC2=C(O1)C=C(C=C2)O,carcinogenic 48414454,CCNC1=NC(=NC(=N1)Cl)NCC,non-carcinogenic 48414455,C(=O)(O)[O-].[Na+],non-carcinogenic -48414456,C1=C(C=C(C(=C1Cl)[O-])SC2=CC(=CC(=C2[O-])Cl)Cl)Cl.[Na+].[Na+],non-carcinogenic +48414456,C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)[O-])[O-])Cl)Cl.[Na+].[Na+],non-carcinogenic 48414457,[Na+].[Cl-],non-carcinogenic 48414458,[O-]Cl=O.[Na+],non-carcinogenic 48414459,CCC1=C(C2=CC3=NC(=CC4=NC(=C(C5=NC(=C(C5=C([O-])[O-])C)C=C1[N-]2)CC(=O)[O-])C(C4C)CCC(=O)[O-])C(=C3C=C)C)C.[Na+].[Na+].[Na+].[Cu+2],non-carcinogenic @@ -959,7 +959,7 @@ SID,SMILES,Carcinogenicity-Rodents 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 48414470,CC1(C(=C)C2(C(C1(C(C2(Cl)Cl)(Cl)Cl)Cl)Cl)Cl)C,carcinogenic @@ -998,7 +998,7 @@ SID,SMILES,Carcinogenicity-Rodents 48414510,CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl,non-carcinogenic 48414511,CCN(CC)C(=S)SSC(=S)N(CC)CC,non-carcinogenic 48414514,C(=C(F)F)(F)F,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 48414519,C(O)[P+](CO)(CO)CO.[Cl-],non-carcinogenic 48414520,C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-],non-carcinogenic @@ -1012,7 +1012,7 @@ SID,SMILES,Carcinogenicity-Rodents 48414528,C1CN1P(=S)(N2CC2)N3CC3,carcinogenic 48414529,CC(=S)N,carcinogenic 48414530,CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O,non-carcinogenic -48414531,C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl,non-carcinogenic +48414531,C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl,non-carcinogenic 48414532,C(#N)[S-].[Na+],non-carcinogenic 48414533,C1=CC(=CC=C1N)SC2=CC=C(C=C2)N,carcinogenic 48414535,C(=S)(N)NN,non-carcinogenic @@ -1023,7 +1023,7 @@ SID,SMILES,Carcinogenicity-Rodents 48414541,O=[Ti]=O,non-carcinogenic 48414542,C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O.O=[Ti].[K+].[K+],non-carcinogenic 48414543,C1C=CC=[C-]1.C1C=CC=[C-]1.[Cl-].[Cl-].[Ti+4],non-carcinogenic -48414545,CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(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 @@ -1032,7 +1032,7 @@ SID,SMILES,Carcinogenicity-Rodents 48414554,CC1=CC=C(C=C1)N.Cl,carcinogenic 48414556,CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,non-carcinogenic 48414557,C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl,carcinogenic -48414562,C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N,carcinogenic +48414562,C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N,carcinogenic 48414563,C(Br)(Br)Br,carcinogenic 48414564,CCCCOP(=O)(OCCCC)OCCCC,carcinogenic 48414566,C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)Cl)Cl)[N+](=O)[O-],non-carcinogenic @@ -1066,7 +1066,7 @@ SID,SMILES,Carcinogenicity-Rodents 48414601,C(CCl)OP(=O)(OCCCl)OCCCl,carcinogenic 48414603,C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br,carcinogenic 48414604,C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl,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 48414611,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,non-carcinogenic 48414612,[O-][W](=O)(=O)[O-].[Na+].[Na+],non-carcinogenic @@ -1083,7 +1083,7 @@ SID,SMILES,Carcinogenicity-Rodents 48414625,C=COC(=O)N,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,carcinogenic 48414631,C=C(F)F,non-carcinogenic 48414632,C=CN1CCCC1=O,carcinogenic @@ -1094,16 +1094,16 @@ SID,SMILES,Carcinogenicity-Rodents 48414639,CC1=CC(=CC=C1)C,carcinogenic 48414639,CC1=CC(=CC=C1)C,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 -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 48414650,CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O,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,carcinogenic +48414653,CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1,carcinogenic 48414655,CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2],non-carcinogenic 48414656,CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2],non-carcinogenic 48414657,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],carcinogenic @@ -1115,5 +1115,5 @@ SID,SMILES,Carcinogenicity-Rodents 48414667,C1=CC=C(C=C1)CCN(C(=O)N)N=O,carcinogenic 48414669,[B-](F)(F)(F)F.[Na+],non-carcinogenic 48414670,CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)NC(=O)C,non-carcinogenic -48414671,CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O,non-carcinogenic +48414671,CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O,non-carcinogenic 48414672,C[N+](=NCOC1C(C(C(C(O1)CO)O)O)O)[O-],carcinogenic |